From 2481333b00d786a3629decf7164fb318a1080d58 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 17 Nov 2022 20:20:25 +0100
Subject: [PATCH 001/154] changed pocket visuals

---
 .../viewer/components/draggable-dialog.tsx    |  2 --
 frontend/client/viewer/components/pocket.tsx  | 20 +++++++++++--------
 frontend/tsconfig.json                        |  3 ++-
 3 files changed, 14 insertions(+), 11 deletions(-)

diff --git a/frontend/client/viewer/components/draggable-dialog.tsx b/frontend/client/viewer/components/draggable-dialog.tsx
index 96c83fb7..377be025 100644
--- a/frontend/client/viewer/components/draggable-dialog.tsx
+++ b/frontend/client/viewer/components/draggable-dialog.tsx
@@ -8,8 +8,6 @@ import DialogTitle from '@mui/material/DialogTitle';
 import Paper, { PaperProps } from '@mui/material/Paper';
 import Draggable from 'react-draggable';
 import { PocketData } from "../../custom-types";
-import { MdOutlineInfo } from 'react-icons/md';
-import { IconContext } from "react-icons";
 import PocketDetails from "./pocket-details";
 
 function PaperComponent(props: PaperProps) {
diff --git a/frontend/client/viewer/components/pocket.tsx b/frontend/client/viewer/components/pocket.tsx
index 72284164..07419cd2 100644
--- a/frontend/client/viewer/components/pocket.tsx
+++ b/frontend/client/viewer/components/pocket.tsx
@@ -3,11 +3,6 @@ import { PocketData } from "../../custom-types";
 import DraggableDialog from './draggable-dialog'
 import PocketDetails from "./pocket-details";
 
-import { AiOutlineEye } from 'react-icons/ai';
-import { IconContext } from "react-icons";
-import { FiCrosshair, FiArrowDownCircle, FiArrowUpCircle } from 'react-icons/fi';
-import { RiCloseFill, RiCheckFill } from 'react-icons/ri';
-
 import "bootstrap-icons/font/bootstrap-icons.css";
 
 export default class Pocket extends React.Component
@@ -101,9 +96,18 @@ export default class Pocket extends React.Component
     this.setState({ "pocketTextColor": this.computePocketTextColor() });
   }
 
+  calculatePocketColorWithAlpha(alpha: number, bgColor: string) {
+    const color = (bgColor.charAt(0) === '#') ? bgColor.substring(1, 7) : bgColor;
+    const r = parseInt(color.substring(0, 2), 16); // hexToR
+    const g = parseInt(color.substring(2, 4), 16); // hexToG
+    const b = parseInt(color.substring(4, 6), 16); // hexToB
+    return `rgba(${r},${g},${b},${alpha})`;
+  }
+
   render() {
     const pocket = this.props.pocket;
-    let pocketColor = "#" + this.props.pocket.color;
+    let pocketColor = this.calculatePocketColorWithAlpha(0.5, this.props.pocket.color!);
+
     if (pocket.isVisible === undefined) { //for pockets that load for the first time
       pocket.isVisible = true;
     }
@@ -127,9 +131,9 @@ export default class Pocket extends React.Component
                   style={{"color": this.state.pocketTextColor}}
                 >
                   {this.state.visible ? 
-                  <i className="bi bi-dash-circle" style={{"width": "1em"}}></i>
+                  <i className="bi bi-caret-up" style={{"width": "1em"}}></i>
                   :
-                  <i className="bi bi-plus-circle" style={{"width": "1em"}}></i>
+                  <i className="bi bi-caret-down" style={{"width": "1em"}}></i>
                   }
                 </button>
               </div>
diff --git a/frontend/tsconfig.json b/frontend/tsconfig.json
index c944b9fe..02fd1cc5 100644
--- a/frontend/tsconfig.json
+++ b/frontend/tsconfig.json
@@ -15,7 +15,8 @@
     "noEmit": false, // Do not emit output (meaning do not compile code, only perform type checking)
     "sourceMap": false, // Generate corresponding .map file
     "declaration": false, // Generate corresponding .d.ts file
-    "jsx": "react"
+    "jsx": "react",
+    "types": []
   },
   "exclude": [
     "node_modules"

From 1756b5493dca92ca7898e66f7f1cca5a02d84857 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 17 Nov 2022 22:10:03 +0100
Subject: [PATCH 002/154] changed alpha, aligned the buttons

---
 frontend/client/viewer/application.css       | 2 +-
 frontend/client/viewer/components/pocket.tsx | 6 +++---
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/frontend/client/viewer/application.css b/frontend/client/viewer/application.css
index c7fb1280..1ab7b7d8 100644
--- a/frontend/client/viewer/application.css
+++ b/frontend/client/viewer/application.css
@@ -77,7 +77,7 @@
 /* Bootstrap updates to make the view more compact. */
 
 .card .card-header {
-    padding: 0.2rem 1rem 0 1rem;
+    padding: 0.2rem 0.5rem 0 0.5rem;
 }
 
 .card .card-body {
diff --git a/frontend/client/viewer/components/pocket.tsx b/frontend/client/viewer/components/pocket.tsx
index 07419cd2..1b524228 100644
--- a/frontend/client/viewer/components/pocket.tsx
+++ b/frontend/client/viewer/components/pocket.tsx
@@ -106,7 +106,7 @@ export default class Pocket extends React.Component
 
   render() {
     const pocket = this.props.pocket;
-    let pocketColor = this.calculatePocketColorWithAlpha(0.5, this.props.pocket.color!);
+    let pocketColor = this.calculatePocketColorWithAlpha(0.75, this.props.pocket.color!);
 
     if (pocket.isVisible === undefined) { //for pockets that load for the first time
       pocket.isVisible = true;
@@ -119,10 +119,10 @@ export default class Pocket extends React.Component
         <div className="card pocket" style={{ "borderColor": pocketColor }}>
           <div className="card-header text-center" style={{ "backgroundColor": pocketColor, "marginTop": "0.05em"}}>
             <div className="row" style={{"marginTop": "0.25em", "marginBottom": "0.5em"}}>
-              <div className="col-8">
+              <div className="col-9">
                 <h4 className="card-title" style={{"marginBottom": 0, "color": this.state.pocketTextColor}}>Pocket {pocket.rank}</h4>
               </div>
-              <div className="col-4">
+              <div className="col-3">
                 <button
                   type="button"
                   title="HIDE/SHOW"

From 5bf2e97513bda8c30eb990b73895fca5536983bb Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Wed, 30 Nov 2022 15:04:00 +0100
Subject: [PATCH 003/154] changed toolsbox button to caret

---
 frontend/client/viewer/components/tools-box.tsx | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/frontend/client/viewer/components/tools-box.tsx b/frontend/client/viewer/components/tools-box.tsx
index 6e253c3c..d4da1379 100644
--- a/frontend/client/viewer/components/tools-box.tsx
+++ b/frontend/client/viewer/components/tools-box.tsx
@@ -50,9 +50,9 @@ export default class ToolsBox extends React.Component<{
               onClick={this.toggleVisible}
             >
             {this.state.visible ? 
-            <i className="bi bi-dash-circle" style={{"width": "1em"}}></i>
+            <i className="bi bi-caret-up" style={{"width": "1em"}}></i>
             :
-            <i className="bi bi-plus-circle" style={{"width": "1em"}}></i>
+            <i className="bi bi-caret-down" style={{"width": "1em"}}></i>
             }
             </button>
           </h3>

From 74ffceea09bc11fb2f704f4187ac698f4f450814 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 7 Jan 2023 13:19:02 +0100
Subject: [PATCH 004/154] Added an options for pocket visualisation.

---
 frontend/client/custom-types.ts               |  9 +--
 frontend/client/viewer/application.tsx        |  2 +-
 .../client/viewer/components/tools-box.tsx    |  8 ++-
 frontend/client/viewer/data-loader.ts         |  7 ++-
 frontend/client/viewer/molstar-visualise.ts   | 62 +++++++++++++++++--
 5 files changed, 72 insertions(+), 16 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index a186e3b0..756be461 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -115,8 +115,10 @@ export enum PolymerViewType {
 }
 
 export enum PocketsViewType {
-    Atoms = 0,
-    Surface = 1
+    Ball_Stick_Atoms_Color = 0,
+    Ball_Stick_Residues_Color = 1,
+    Surface_Atoms_Color = 2,
+    Surface_Residues_Color = 3
 }
 
 export enum PolymerColorType {
@@ -134,8 +136,7 @@ export interface PocketRepresentation {
     pocketId: string;
     type: PocketsViewType;
     representation: StateObjectSelector; //Mol* representation
-    coloredPocket: boolean; //there are two types of pocket representations, one for the whole residues and one for the atoms
-                            //true represents the atoms, false the whole residues
+    coloredPocket: boolean; //for efficiency when overpainting
 }
 
 /**
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 8adf78d2..7f8bff5b 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -44,7 +44,7 @@ export async function renderProteinView(predictionInfo: PredictionInfo) {
   const container = (window.innerWidth >= 768) ? document.getElementById('pocket-list-aside') : document.getElementById('pocket-list-aside-mobile');
   const root = createRoot(container!);
   root.render(<Application molstarPlugin={MolstarPlugin} predictionInfo={predictionInfo}
-    pocketsView={PocketsViewType.Surface} polymerView={PolymerViewType.Gaussian_Surface} polymerColor={PolymerColorType.Clean}/>);
+    pocketsView={PocketsViewType.Surface_Atoms_Color} polymerView={PolymerViewType.Gaussian_Surface} polymerColor={PolymerColorType.Clean}/>);
 }
 
 export class Application extends React.Component<ReactApplicationProps, ReactApplicationState> 
diff --git a/frontend/client/viewer/components/tools-box.tsx b/frontend/client/viewer/components/tools-box.tsx
index d4da1379..bdb34e37 100644
--- a/frontend/client/viewer/components/tools-box.tsx
+++ b/frontend/client/viewer/components/tools-box.tsx
@@ -128,7 +128,7 @@ class ControlBoxContent extends React.Component<{
             </select>
           </label>
           <label>
-            Pockets visualisation
+            Pockets visualisation (color by)
             <select
               id="pockets-visual"
               className="form-select"
@@ -136,8 +136,10 @@ class ControlBoxContent extends React.Component<{
               onChange={(event) =>
                 this.props.onPocketsViewChange(parseInt(event.target.value))}
             >
-              <option value="0">Balls and Sticks</option>
-              <option value="1">Surface</option>
+              <option value="0">Balls and Sticks (atoms)</option>
+              <option value="1">Balls and Sticks (residues)</option>
+              <option value="2">Surface (atoms)</option>
+              <option value="3">Surface (residues)</option>
             </select>
           </label>
           <label>
diff --git a/frontend/client/viewer/data-loader.ts b/frontend/client/viewer/data-loader.ts
index 9e122ee3..2deb32aa 100644
--- a/frontend/client/viewer/data-loader.ts
+++ b/frontend/client/viewer/data-loader.ts
@@ -1,7 +1,7 @@
 import { getApiEndpoint } from "../prankweb-api";
 import { PluginUIContext } from 'molstar/lib/mol-plugin-ui/context';
-import { loadStructureIntoMolstar, createPocketsGroupFromJson, linkMolstarToRcsb, addPredictedPolymerRepresentation } from './molstar-visualise';
-import { PredictionData } from "../custom-types";
+import { loadStructureIntoMolstar, createPocketsGroupFromJson, linkMolstarToRcsb, addPredictedPolymerRepresentation, showAllPocketsInRepresentation } from './molstar-visualise';
+import { PocketsViewType, PredictionData } from "../custom-types";
 import { initRcsb } from './rcsb-visualise'
 import { RcsbFv } from "@rcsb/rcsb-saguaro";
 
@@ -34,6 +34,9 @@ export async function sendDataToPlugins(molstarPlugin: PluginUIContext, database
     // Add predicted polymer representation.
     if(predicted) await addPredictedPolymerRepresentation(molstarPlugin, prediction, structure!);
 
+    // Show only the wanted pocket representations.
+    showAllPocketsInRepresentation(molstarPlugin, PocketsViewType.Surface_Atoms_Color);
+
     // Link Molstar to RCSB.
     linkMolstarToRcsb(molstarPlugin, prediction, rcsbPlugin);
     
diff --git a/frontend/client/viewer/molstar-visualise.ts b/frontend/client/viewer/molstar-visualise.ts
index 1f9abac6..897ebbaa 100644
--- a/frontend/client/viewer/molstar-visualise.ts
+++ b/frontend/client/viewer/molstar-visualise.ts
@@ -581,6 +581,7 @@ async function createPocketFromJsonByAtoms(plugin: PluginUIContext, structure: S
     const atomsSelection = group2.apply(StateTransforms.Model.StructureSelectionFromExpression, {expression: atomsExpression});
     const color = Number("0x" + pocket.color);
 
+    //the first one selects the whole residues and does not color them -> for overpaints
     const repr_surface : StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'gaussian-surface',
         color: 'uniform', colorParams: {value: Color(0xFFFFFF)},
@@ -588,11 +589,12 @@ async function createPocketFromJsonByAtoms(plugin: PluginUIContext, structure: S
 
     pocketRepresentations.push({
         pocketId: pocket.name,
-        type: PocketsViewType.Surface,
+        type: PocketsViewType.Surface_Atoms_Color,
         representation: repr_surface,
         coloredPocket: false,
     });
 
+    //the second one selects the atoms and colors them
     const repr_surface2 : StateObjectSelector = atomsSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'gaussian-surface',
         color: 'uniform', colorParams: {value: Color(color)},
@@ -601,12 +603,27 @@ async function createPocketFromJsonByAtoms(plugin: PluginUIContext, structure: S
 
     pocketRepresentations.push({
         pocketId: pocket.name,
-        type: PocketsViewType.Surface,
+        type: PocketsViewType.Surface_Atoms_Color,
         representation: repr_surface2,
         coloredPocket: true,
     });
 
+    //the third one selects the whole residues and colors them
+    const repr_surface3 : StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
+        type: 'gaussian-surface',
+        color: 'uniform', colorParams: {value: Color(color)},
+        size: 'physical', sizeParams: {scale: 1.10}
+    }));
+
+    pocketRepresentations.push({
+        pocketId: pocket.name,
+        type: PocketsViewType.Surface_Residues_Color,
+        representation: repr_surface3,
+        coloredPocket: true,
+    });
+
     //create the ball and stick representations
+    //the first one selects the whole residues and does not color them -> again for overpaints
     const repr_ball_stick : StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'ball-and-stick',
         color: 'uniform', colorParams: {value: Color(0xFFFFFF)},
@@ -615,11 +632,12 @@ async function createPocketFromJsonByAtoms(plugin: PluginUIContext, structure: S
 
     pocketRepresentations.push({
         pocketId: pocket.name,
-        type: PocketsViewType.Atoms,
+        type: PocketsViewType.Ball_Stick_Residues_Color,
         representation: repr_ball_stick,
         coloredPocket: false,
     });
 
+    //the second one selects the atoms and colors them
     const repr_ball_stick2 : StateObjectSelector = atomsSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'ball-and-stick',
         color: 'uniform', colorParams: {value: Color(color)},
@@ -628,15 +646,29 @@ async function createPocketFromJsonByAtoms(plugin: PluginUIContext, structure: S
 
     pocketRepresentations.push({
         pocketId: pocket.name,
-        type: PocketsViewType.Atoms,
+        type: PocketsViewType.Ball_Stick_Atoms_Color,
         representation: repr_ball_stick2,
         coloredPocket: true,
     });
+
+    //the third one selects the whole residues and colors them
+    const repr_ball_stick3 : StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
+        type: 'ball-and-stick',
+        color: 'uniform', colorParams: {value: Color(color)},
+        size: 'physical', sizeParams: {scale: 1.50}
+    }));
+
+    pocketRepresentations.push({
+        pocketId: pocket.name,
+        type: PocketsViewType.Ball_Stick_Residues_Color,
+        representation: repr_ball_stick3,
+        coloredPocket: true,
+    });
 }
 
 //sets the pocket visibility in mol* in one representation
 /**
- * Method which sets the visibility of the pockets in the desired representation
+ * Method which sets the visibility of one pocket in the desired representation
  * @param plugin Mol* plugin
  * @param representationType Type of the representation to be shown
  * @param pocketIndex Index of the pocket
@@ -649,7 +681,7 @@ export function showPocketInCurrentRepresentation(plugin: PluginUIContext, repre
         const currentPocketRepr = pocketRepresentations.filter(e => e.type === representationType && e.pocketId === `pocket${pocketIndex+1}`);
 
         for(const element of currentPocketRepr) {
-            setSubtreeVisibility(plugin.state.data, element.representation.ref , false);
+            setSubtreeVisibility(plugin.state.data, element.representation.ref, false);
         }
 
         //hide other representations
@@ -667,6 +699,24 @@ export function showPocketInCurrentRepresentation(plugin: PluginUIContext, repre
     }
 }
 
+/**
+ * Method which sets the visibility of all the pockets in the desired representation
+ * @param plugin Mol* plugin
+ * @param representationType Type of the representation to be shown
+ * @returns void
+ */
+export function showAllPocketsInRepresentation(plugin: PluginUIContext, representationType: PocketsViewType) {
+    for(const representation of pocketRepresentations) {
+        if(representation.type === representationType) {
+            setSubtreeVisibility(plugin.state.data, representation.representation.ref, false);
+        }
+
+        else {
+            setSubtreeVisibility(plugin.state.data, representation.representation.ref, true);
+        }
+    }
+}
+
 /**
  * Method which focuses on the residues loci specidfied by the user, can be called from anywhere
  * @param plugin Mol* plugin

From 0b473462b094926d2f3f03b39bfad5a07562ae8e Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 7 Jan 2023 15:22:49 +0100
Subject: [PATCH 005/154] added a sample (not working) button

---
 .../viewer/components/pocket-client-task.tsx  |  38 +
 .../viewer/components/pocket-details.tsx      |   2 +
 frontend/package-lock.json                    | 824 ++++++++++--------
 frontend/package.json                         |   7 +-
 4 files changed, 499 insertions(+), 372 deletions(-)
 create mode 100644 frontend/client/viewer/components/pocket-client-task.tsx

diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
new file mode 100644
index 00000000..a9f914c1
--- /dev/null
+++ b/frontend/client/viewer/components/pocket-client-task.tsx
@@ -0,0 +1,38 @@
+import React from "react";
+import { LoadingButton } from '@mui/lab';
+
+export default class PocketClientTask extends React.Component
+    <{
+        title: string,
+        inDialog: boolean // not needed now. but in other cases the implementation could be potentially different.
+    }, {
+        loading: boolean
+    }> {
+
+    constructor(props: any) {
+        super(props);
+        this.handleClick = this.handleClick.bind(this);
+        this.state = {loading: false};
+    }
+
+    handleClick() {
+        this.state.loading ? this.setState({loading: false}) : this.setState({loading: true});
+    }
+
+    render() {
+        return (
+            <div style={{margin: "0.5rem"}}>
+                <strong>{this.props.title}:</strong> 
+                <LoadingButton
+                    size="small"
+                    onClick={this.handleClick}
+                    loading={this.state.loading}
+                    variant="outlined"
+                    style={{float: "right", marginLeft: "1rem"}}
+                >
+                    Fetch data
+                </LoadingButton>
+            </div>
+        );
+    }
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-details.tsx b/frontend/client/viewer/components/pocket-details.tsx
index b998c708..e9654981 100644
--- a/frontend/client/viewer/components/pocket-details.tsx
+++ b/frontend/client/viewer/components/pocket-details.tsx
@@ -1,6 +1,7 @@
 import React from "react";
 import { PocketData } from "../../custom-types";
 import PocketProperty from "./pocket-property";
+import PocketClientTask from "./pocket-client-task";
 
 export default class PocketDetails extends React.Component
     <{
@@ -30,6 +31,7 @@ export default class PocketDetails extends React.Component
                 {this.checkValidValue(pocket.avgConservation) && <PocketProperty inDialog={this.props.inDialog} title="Conservation" data={pocket.avgConservation!}/>}
                 {this.checkValidValue(pocket.avgAlphaFold) && <PocketProperty inDialog={this.props.inDialog} title="AlphaFold avg" data={pocket.avgAlphaFold!}/>}
                 {this.props.inDialog && <PocketProperty inDialog={this.props.inDialog} title="Residues" data={pocket.residues.join(", ")}/>}
+                {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Sample client task"/>}
             </div>
         );
     }
diff --git a/frontend/package-lock.json b/frontend/package-lock.json
index 038f8416..692fad34 100644
--- a/frontend/package-lock.json
+++ b/frontend/package-lock.json
@@ -9,9 +9,10 @@
       "dependencies": {
         "@babel/preset-env": "^7.18.6",
         "@babel/preset-react": "^7.18.6",
-        "@emotion/react": "^11.9.3",
-        "@emotion/styled": "^11.9.3",
-        "@mui/material": "^5.8.7",
+        "@emotion/react": "^11.10.5",
+        "@emotion/styled": "^11.10.5",
+        "@mui/lab": "^5.0.0-alpha.114",
+        "@mui/material": "^5.11.3",
         "@rcsb/rcsb-saguaro": "^2.1.2",
         "autoprefixer": "^10.4.7",
         "babel-loader": "^8.2.5",
@@ -1611,11 +1612,11 @@
       }
     },
     "node_modules/@babel/runtime": {
-      "version": "7.18.6",
-      "resolved": "https://registry.npmjs.org/@babel/runtime/-/runtime-7.18.6.tgz",
-      "integrity": "sha512-t9wi7/AW6XtKahAe20Yw0/mMljKq0B1r2fPdvaAdV/KPDZewFXdaaa6K7lxmZBZ8FBNpCiAT6iHPmd6QO9bKfQ==",
+      "version": "7.20.7",
+      "resolved": "https://registry.npmjs.org/@babel/runtime/-/runtime-7.20.7.tgz",
+      "integrity": "sha512-UF0tvkUtxwAgZ5W/KrkHf0Rn0fdnLDU9ScxBrEVNUprE/MzirjK4MJUX1/BVDv00Sv8cljtukVK1aky++X1SjQ==",
       "dependencies": {
-        "regenerator-runtime": "^0.13.4"
+        "regenerator-runtime": "^0.13.11"
       },
       "engines": {
         "node": ">=6.9.0"
@@ -1707,22 +1708,22 @@
       }
     },
     "node_modules/@emotion/babel-plugin": {
-      "version": "11.9.2",
-      "resolved": "https://registry.npmjs.org/@emotion/babel-plugin/-/babel-plugin-11.9.2.tgz",
-      "integrity": "sha512-Pr/7HGH6H6yKgnVFNEj2MVlreu3ADqftqjqwUvDy/OJzKFgxKeTQ+eeUf20FOTuHVkDON2iNa25rAXVYtWJCjw==",
-      "dependencies": {
-        "@babel/helper-module-imports": "^7.12.13",
-        "@babel/plugin-syntax-jsx": "^7.12.13",
-        "@babel/runtime": "^7.13.10",
-        "@emotion/hash": "^0.8.0",
-        "@emotion/memoize": "^0.7.5",
-        "@emotion/serialize": "^1.0.2",
-        "babel-plugin-macros": "^2.6.1",
+      "version": "11.10.5",
+      "resolved": "https://registry.npmjs.org/@emotion/babel-plugin/-/babel-plugin-11.10.5.tgz",
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-          "integrity": "sha512-r3vXyErRCYJ7wg28yvBY5VSoAF8ZvlcW9/BwUzEtUsjvX/DKs24dIkuwjtuprwJJHsbyUbLApepYTR1BN4uHrg=="
-        }
+        "@babel/runtime": "^7.12.5",
+        "cosmiconfig": "^7.0.0",
+        "resolve": "^1.19.0"
       }
     },
     "babel-plugin-polyfill-corejs2": {
@@ -14227,9 +14307,9 @@
       "integrity": "sha512-/Tb/JcjK111nNScGob5MNtsntNM1aCNUDipB/TkwZFhyDrrE47SOx/18wF2bbjgc3ZzCSKW1T5nt5EbFoAz/Vg=="
     },
     "csstype": {
-      "version": "3.1.0",
-      "resolved": "https://registry.npmjs.org/csstype/-/csstype-3.1.0.tgz",
-      "integrity": "sha512-uX1KG+x9h5hIJsaKR9xHUeUraxf8IODOwq9JLNPq6BwB04a/xgpq3rcx47l5BZu5zBPlgD342tdke3Hom/nJRA=="
+      "version": "3.1.1",
+      "resolved": "https://registry.npmjs.org/csstype/-/csstype-3.1.1.tgz",
+      "integrity": "sha512-DJR/VvkAvSZW9bTouZue2sSxDwdTN92uHjqeKVm+0dAqdfNykRzQ95tay8aXMBAAPpUiq4Qcug2L7neoRh2Egw=="
     },
     "d3": {
       "version": "5.16.0",
@@ -15927,10 +16007,9 @@
       "integrity": "sha512-nsuwtxZfMX67Oryl9LCQ+upnC0Z0BgpwntpS89m1H/TLF0zNfzfLMV/9Wa/6MZsj0acpEjAO0KF1xT6ZdLl95w=="
     },
     "is-core-module": {
-      "version": "2.7.0",
-      "resolved": "https://registry.npmjs.org/is-core-module/-/is-core-module-2.7.0.tgz",
-      "integrity": "sha512-ByY+tjCciCr+9nLryBYcSD50EOGWt95c7tIsKTG1J2ixKKXPvF7Ej3AVd+UfDydAJom3biBGDBALaO79ktwgEQ==",
-      "dev": true,
+      "version": "2.11.0",
+      "resolved": "https://registry.npmjs.org/is-core-module/-/is-core-module-2.11.0.tgz",
+      "integrity": "sha512-RRjxlvLDkD1YJwDbroBHMb+cukurkDWNyHx7D3oNB5x9rb5ogcksMC5wHCadcXoo67gVr/+3GFySh3134zi6rw==",
       "requires": {
         "has": "^1.0.3"
       }
@@ -17269,9 +17348,9 @@
       "integrity": "sha512-24e6ynE2H+OKt4kqsOvNd8kBpV65zoxbA4BVsEOB3ARVWQki/DHzaUoC5KuON/BiccDaCCTZBuOcfZs70kR8bQ=="
     },
     "react-transition-group": {
-      "version": "4.4.2",
-      "resolved": "https://registry.npmjs.org/react-transition-group/-/react-transition-group-4.4.2.tgz",
-      "integrity": "sha512-/RNYfRAMlZwDSr6z4zNKV6xu53/e2BuaBbGhbyYIXTrmgu/bGHzmqOs7mJSJBHy9Ud+ApHx3QjrkKSp1pxvlFg==",
+      "version": "4.4.5",
+      "resolved": "https://registry.npmjs.org/react-transition-group/-/react-transition-group-4.4.5.tgz",
+      "integrity": "sha512-pZcd1MCJoiKiBR2NRxeCRg13uCXbydPnmB4EOeRrY7480qNWO8IIgQG6zlDkm6uRMsURXPuKq0GWtiM59a5Q6g==",
       "requires": {
         "@babel/runtime": "^7.5.5",
         "dom-helpers": "^5.0.1",
@@ -17319,9 +17398,9 @@
       }
     },
     "regenerator-runtime": {
-      "version": "0.13.9",
-      "resolved": "https://registry.npmjs.org/regenerator-runtime/-/regenerator-runtime-0.13.9.tgz",
-      "integrity": "sha512-p3VT+cOEgxFsRRA9X4lkI1E+k2/CtnKtU4gcxyaCUreilL/vqI6CdZ3wxVUx3UOUg+gnUOQQcRI7BmSI656MYA=="
+      "version": "0.13.11",
+      "resolved": "https://registry.npmjs.org/regenerator-runtime/-/regenerator-runtime-0.13.11.tgz",
+      "integrity": "sha512-kY1AZVr2Ra+t+piVaJ4gxaFaReZVH40AKNo7UCX6W+dEwBo/2oZJzqfuN1qLq1oL45o56cPaTXELwrTh8Fpggg=="
     },
     "regenerator-transform": {
       "version": "0.15.0",
@@ -17403,11 +17482,13 @@
       "integrity": "sha512-Xf0nWe6RseziFMu+Ap9biiUbmplq6S9/p+7w7YXP/JBHhrUDDUhwa+vANyubuqfZWTveU//DYVGsDG7RKL/vEw=="
     },
     "resolve": {
-      "version": "1.15.1",
-      "resolved": "https://registry.npmjs.org/resolve/-/resolve-1.15.1.tgz",
-      "integrity": "sha512-84oo6ZTtoTUpjgNEr5SJyzQhzL72gaRodsSfyxC/AXRvwu0Yse9H8eF9IpGo7b8YetZhlI6v7ZQ6bKBFV/6S7w==",
+      "version": "1.22.1",
+      "resolved": "https://registry.npmjs.org/resolve/-/resolve-1.22.1.tgz",
+      "integrity": "sha512-nBpuuYuY5jFsli/JIs1oldw6fOQCBioohqWZg/2hiaOybXOft4lonv85uDOKXdf8rhyK159cxU5cDcK/NKk8zw==",
       "requires": {
-        "path-parse": "^1.0.6"
+        "is-core-module": "^2.9.0",
+        "path-parse": "^1.0.7",
+        "supports-preserve-symlinks-flag": "^1.0.0"
       }
     },
     "resolve-cwd": {
@@ -17768,9 +17849,9 @@
       "requires": {}
     },
     "stylis": {
-      "version": "4.0.13",
-      "resolved": "https://registry.npmjs.org/stylis/-/stylis-4.0.13.tgz",
-      "integrity": "sha512-xGPXiFVl4YED9Jh7Euv2V220mriG9u4B2TA6Ybjc1catrstKD2PpIdU3U0RKpkVBC2EhmL/F0sPCr9vrFTNRag=="
+      "version": "4.1.3",
+      "resolved": "https://registry.npmjs.org/stylis/-/stylis-4.1.3.tgz",
+      "integrity": "sha512-GP6WDNWf+o403jrEp9c5jibKavrtLW+/qYGhFxFrG8maXhwTBI7gLLhiBb0o7uFccWN+EOS9aMO6cGHWAO07OA=="
     },
     "supports-color": {
       "version": "5.5.0",
@@ -17780,6 +17861,11 @@
         "has-flag": "^3.0.0"
       }
     },
+    "supports-preserve-symlinks-flag": {
+      "version": "1.0.0",
+      "resolved": "https://registry.npmjs.org/supports-preserve-symlinks-flag/-/supports-preserve-symlinks-flag-1.0.0.tgz",
+      "integrity": "sha512-ot0WnXS9fgdkgIcePe6RHNk1WA8+muPa6cSjeR3V8K27q9BB1rTE3R1p7Hv0z1ZyAc8s6Vvv8DIyWf681MAt0w=="
+    },
     "swagger-ui-dist": {
       "version": "4.12.0",
       "resolved": "https://registry.npmjs.org/swagger-ui-dist/-/swagger-ui-dist-4.12.0.tgz",
diff --git a/frontend/package.json b/frontend/package.json
index c62d9706..5500185d 100644
--- a/frontend/package.json
+++ b/frontend/package.json
@@ -10,9 +10,10 @@
   "dependencies": {
     "@babel/preset-env": "^7.18.6",
     "@babel/preset-react": "^7.18.6",
-    "@emotion/react": "^11.9.3",
-    "@emotion/styled": "^11.9.3",
-    "@mui/material": "^5.8.7",
+    "@emotion/react": "^11.10.5",
+    "@emotion/styled": "^11.10.5",
+    "@mui/lab": "^5.0.0-alpha.114",
+    "@mui/material": "^5.11.3",
     "@rcsb/rcsb-saguaro": "^2.1.2",
     "autoprefixer": "^10.4.7",
     "babel-loader": "^8.2.5",

From 63ebf2ea8e37782432e701a08dc77fb3636019f2 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 7 Jan 2023 16:14:30 +0100
Subject: [PATCH 006/154] updated packages

---
 frontend/client/viewer/application.tsx |    7 +-
 frontend/package-lock.json             | 9513 +++++++++++-------------
 frontend/package.json                  |   71 +-
 3 files changed, 4392 insertions(+), 5199 deletions(-)

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 7f8bff5b..32dd18c5 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -150,12 +150,11 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     //resolve RCSB at first - do it by recoloring the pocket to the default color value
     //currently there is no other way to "remove" one of the pockets without modyfing the others
     const newColor = isVisible ? "#" + this.state.data.pockets[index].color : "#F9F9F9";
-    //@ts-ignore Property 'rowConfigData' is private and only accessible within class 'RcsbFv'. - there is no other way to get to the rowConfigData though...
-    const track = this.state.pluginRcsb.rowConfigData.find(e => e.trackId === "pocketsTrack");
+    const track = this.state.pluginRcsb.getBoardData().find(e => e.trackId === "pocketsTrack");
     if(track) {
-      track.trackData.filter((e : RcsbFvTrackDataElementInterface) => e.provenanceName === `pocket${index+1}`).forEach((foundPocket : RcsbFvTrackDataElementInterface) => (foundPocket.color = newColor));
+      track.trackData!.filter((e : RcsbFvTrackDataElementInterface) => e.provenanceName === `pocket${index+1}`).forEach((foundPocket : RcsbFvTrackDataElementInterface) => (foundPocket.color = newColor));
       const newData = track.trackData;
-      this.state.pluginRcsb.updateTrackData("pocketsTrack", newData);
+      this.state.pluginRcsb.updateTrackData("pocketsTrack", newData!);
     }
 
     //then resolve Mol*
diff --git a/frontend/package-lock.json b/frontend/package-lock.json
index 692fad34..80c02ae9 100644
--- a/frontend/package-lock.json
+++ b/frontend/package-lock.json
@@ -7,61 +7,74 @@
       "name": "prankweb-frontend",
       "license": "MIT",
       "dependencies": {
-        "@babel/preset-env": "^7.18.6",
+        "@babel/preset-env": "^7.20.2",
         "@babel/preset-react": "^7.18.6",
         "@emotion/react": "^11.10.5",
         "@emotion/styled": "^11.10.5",
         "@mui/lab": "^5.0.0-alpha.114",
         "@mui/material": "^5.11.3",
-        "@rcsb/rcsb-saguaro": "^2.1.2",
-        "autoprefixer": "^10.4.7",
-        "babel-loader": "^8.2.5",
-        "bootstrap": "^5.1.3",
-        "bootstrap-icons": "^1.9.1",
+        "@rcsb/rcsb-saguaro": "^2.5.5",
+        "autoprefixer": "^10.4.13",
+        "babel-loader": "^9.1.2",
+        "bootstrap": "^5.2.3",
+        "bootstrap-icons": "^1.10.3",
         "clean-webpack-plugin": "^4.0.0",
         "copy-webpack-plugin": "^11.0.0",
-        "core-js": "^3.23.3",
+        "core-js": "^3.27.1",
         "cross-env": "^7.0.3",
-        "css-loader": "^6.7.1",
+        "css-loader": "^6.7.3",
         "express-http-proxy": "^1.6.3",
         "handlebars": "^4.7.7",
-        "handlebars-loader": "^1.7.2",
-        "html-loader": "^3.1.2",
+        "handlebars-loader": "^1.7.3",
+        "html-loader": "^4.2.0",
         "html-webpack-plugin": "^5.5.0",
-        "mini-css-extract-plugin": "^2.6.1",
-        "molstar": "^3.10.2",
-        "postcss-loader": "^7.0.0",
+        "mini-css-extract-plugin": "^2.7.2",
+        "molstar": "^3.28.0",
+        "postcss-loader": "^7.0.2",
         "react": "^18.2.0",
         "react-dom": "^18.2.0",
         "react-draggable": "^4.4.5",
-        "react-icons": "^4.4.0",
-        "sass": "^1.53.0",
-        "sass-loader": "^13.0.2",
+        "react-icons": "^4.7.1",
+        "sass": "^1.57.1",
+        "sass-loader": "^13.2.0",
         "style-loader": "^3.3.1",
-        "ts-loader": "^9.3.1",
-        "typescript": "^4.7.4",
-        "underscore-template-loader": "^1.1.0",
-        "webpack": "^5.73.0",
-        "webpack-cli": "^4.10.0",
+        "ts-loader": "^9.4.2",
+        "typescript": "^4.9.4",
+        "underscore-template-loader": "^1.2.0",
+        "webpack": "^5.75.0",
+        "webpack-cli": "^5.0.1",
         "webpack-merge": "^5.8.0",
         "webpackbar": "^5.0.2",
-        "winston": "^3.8.1",
-        "yaml": "^2.1.1"
+        "winston": "^3.8.2",
+        "yaml": "^2.2.1"
       },
       "devDependencies": {
-        "@types/react": "^18.0.14",
-        "@types/react-dom": "^18.0.6",
-        "babel-eslint": "^10.1.0",
-        "babel-jest": "^28.1.2",
-        "eslint": "^8.18.0",
-        "eslint-loader": "^3.0.3",
-        "eslint-plugin-jest": "^26.5.3",
-        "eslint-plugin-react": "^7.30.1",
+        "@babel/core": "^7.20.12",
+        "@babel/eslint-parser": "^7.19.1",
+        "@types/react": "^18.0.26",
+        "@types/react-dom": "^18.0.10",
+        "babel-jest": "^29.3.1",
+        "eslint": "^8.31.0",
+        "eslint-plugin-jest": "^27.2.1",
+        "eslint-plugin-react": "^7.31.11",
+        "eslint-webpack-plugin": "^3.2.0",
         "exports-loader": "^4.0.0",
-        "express": "^4.18.1",
-        "imports-loader": "^4.0.0",
-        "webpack-dev-middleware": "^5.3.3",
-        "webpack-hot-middleware": "^2.25.1"
+        "express": "^4.18.2",
+        "imports-loader": "^4.0.1",
+        "webpack-dev-middleware": "^6.0.1",
+        "webpack-hot-middleware": "^2.25.3"
+      }
+    },
+    "node_modules/@ampproject/remapping": {
+      "version": "2.2.0",
+      "resolved": "https://registry.npmjs.org/@ampproject/remapping/-/remapping-2.2.0.tgz",
+      "integrity": "sha512-qRmjj8nj9qmLTQXXmaR1cck3UXSRMPrbsLJAasZpF+t3riI71BXed5ebIOYwQntykeZuhjsdweEc9BxH5Jc26w==",
+      "dependencies": {
+        "@jridgewell/gen-mapping": "^0.1.0",
+        "@jridgewell/trace-mapping": "^0.3.9"
+      },
+      "engines": {
+        "node": ">=6.0.0"
       }
     },
     "node_modules/@babel/code-frame": {
@@ -76,33 +89,33 @@
       }
     },
     "node_modules/@babel/compat-data": {
-      "version": "7.18.6",
-      "resolved": "https://registry.npmjs.org/@babel/compat-data/-/compat-data-7.18.6.tgz",
-      "integrity": "sha512-tzulrgDT0QD6U7BJ4TKVk2SDDg7wlP39P9yAx1RfLy7vP/7rsDRlWVfbWxElslu56+r7QOhB2NSDsabYYruoZQ==",
+      "version": "7.20.10",
+      "resolved": "https://registry.npmjs.org/@babel/compat-data/-/compat-data-7.20.10.tgz",
+      "integrity": "sha512-sEnuDPpOJR/fcafHMjpcpGN5M2jbUGUHwmuWKM/YdPzeEDJg8bgmbcWQFUfE32MQjti1koACvoPVsDe8Uq+idg==",
       "engines": {
         "node": ">=6.9.0"
       }
     },
     "node_modules/@babel/core": {
-      "version": "7.15.8",
-      "resolved": "https://registry.npmjs.org/@babel/core/-/core-7.15.8.tgz",
-      "integrity": "sha512-3UG9dsxvYBMYwRv+gS41WKHno4K60/9GPy1CJaH6xy3Elq8CTtvtjT5R5jmNhXfCYLX2mTw+7/aq5ak/gOE0og==",
-      "dependencies": {
-        "@babel/code-frame": "^7.15.8",
-        "@babel/generator": "^7.15.8",
-        "@babel/helper-compilation-targets": "^7.15.4",
-        "@babel/helper-module-transforms": "^7.15.8",
-        "@babel/helpers": "^7.15.4",
-        "@babel/parser": "^7.15.8",
-        "@babel/template": "^7.15.4",
-        "@babel/traverse": "^7.15.4",
-        "@babel/types": "^7.15.6",
+      "version": "7.20.12",
+      "resolved": "https://registry.npmjs.org/@babel/core/-/core-7.20.12.tgz",
+      "integrity": "sha512-XsMfHovsUYHFMdrIHkZphTN/2Hzzi78R08NuHfDBehym2VsPDL6Zn/JAD/JQdnRvbSsbQc4mVaU1m6JgtTEElg==",
+      "dependencies": {
+        "@ampproject/remapping": "^2.1.0",
+        "@babel/code-frame": "^7.18.6",
+        "@babel/generator": "^7.20.7",
+        "@babel/helper-compilation-targets": "^7.20.7",
+        "@babel/helper-module-transforms": "^7.20.11",
+        "@babel/helpers": "^7.20.7",
+        "@babel/parser": "^7.20.7",
+        "@babel/template": "^7.20.7",
+        "@babel/traverse": "^7.20.12",
+        "@babel/types": "^7.20.7",
         "convert-source-map": "^1.7.0",
         "debug": "^4.1.0",
         "gensync": "^1.0.0-beta.2",
-        "json5": "^2.1.2",
-        "semver": "^6.3.0",
-        "source-map": "^0.5.0"
+        "json5": "^2.2.2",
+        "semver": "^6.3.0"
       },
       "engines": {
         "node": ">=6.9.0"
@@ -112,34 +125,30 @@
         "url": "https://opencollective.com/babel"
       }
     },
-    "node_modules/@babel/core/node_modules/json5": {
-      "version": "2.2.0",
-      "resolved": "https://registry.npmjs.org/json5/-/json5-2.2.0.tgz",
-      "integrity": "sha512-f+8cldu7X/y7RAJurMEJmdoKXGB/X550w2Nr3tTbezL6RwEE/iMcm+tZnXeoZtKuOq6ft8+CqzEkrIgx1fPoQA==",
+    "node_modules/@babel/eslint-parser": {
+      "version": "7.19.1",
+      "resolved": "https://registry.npmjs.org/@babel/eslint-parser/-/eslint-parser-7.19.1.tgz",
+      "integrity": "sha512-AqNf2QWt1rtu2/1rLswy6CDP7H9Oh3mMhk177Y67Rg8d7RD9WfOLLv8CGn6tisFvS2htm86yIe1yLF6I1UDaGQ==",
+      "dev": true,
       "dependencies": {
-        "minimist": "^1.2.5"
-      },
-      "bin": {
-        "json5": "lib/cli.js"
+        "@nicolo-ribaudo/eslint-scope-5-internals": "5.1.1-v1",
+        "eslint-visitor-keys": "^2.1.0",
+        "semver": "^6.3.0"
       },
       "engines": {
-        "node": ">=6"
-      }
-    },
-    "node_modules/@babel/core/node_modules/source-map": {
-      "version": "0.5.7",
-      "resolved": "https://registry.npmjs.org/source-map/-/source-map-0.5.7.tgz",
-      "integrity": "sha1-igOdLRAh0i0eoUyA2OpGi6LvP8w=",
-      "engines": {
-        "node": ">=0.10.0"
+        "node": "^10.13.0 || ^12.13.0 || >=14.0.0"
+      },
+      "peerDependencies": {
+        "@babel/core": ">=7.11.0",
+        "eslint": "^7.5.0 || ^8.0.0"
       }
     },
     "node_modules/@babel/generator": {
-      "version": "7.18.7",
-      "resolved": "https://registry.npmjs.org/@babel/generator/-/generator-7.18.7.tgz",
-      "integrity": "sha512-shck+7VLlY72a2w9c3zYWuE1pwOKEiQHV7GTUbSnhyl5eu3i04t30tBY82ZRWrDfo3gkakCFtevExnxbkf2a3A==",
+      "version": "7.20.7",
+      "resolved": "https://registry.npmjs.org/@babel/generator/-/generator-7.20.7.tgz",
+      "integrity": "sha512-7wqMOJq8doJMZmP4ApXTzLxSr7+oO2jroJURrVEp6XShrQUObV8Tq/D0NCcoYg2uHqUrjzO0zwBjoYzelxK+sw==",
       "dependencies": {
-        "@babel/types": "^7.18.7",
+        "@babel/types": "^7.20.7",
         "@jridgewell/gen-mapping": "^0.3.2",
         "jsesc": "^2.5.1"
       },
@@ -147,6 +156,19 @@
         "node": ">=6.9.0"
       }
     },
+    "node_modules/@babel/generator/node_modules/@jridgewell/gen-mapping": {
+      "version": "0.3.2",
+      "resolved": "https://registry.npmjs.org/@jridgewell/gen-mapping/-/gen-mapping-0.3.2.tgz",
+      "integrity": "sha512-mh65xKQAzI6iBcFzwv28KVWSmCkdRBWoOh+bYQGW3+6OZvbbN3TqMGo5hqYxQniRcH9F2VZIoJCm4pa3BPDK/A==",
+      "dependencies": {
+        "@jridgewell/set-array": "^1.0.1",
+        "@jridgewell/sourcemap-codec": "^1.4.10",
+        "@jridgewell/trace-mapping": "^0.3.9"
+      },
+      "engines": {
+        "node": ">=6.0.0"
+      }
+    },
     "node_modules/@babel/helper-annotate-as-pure": {
       "version": "7.18.6",
       "resolved": "https://registry.npmjs.org/@babel/helper-annotate-as-pure/-/helper-annotate-as-pure-7.18.6.tgz",
@@ -159,25 +181,26 @@
       }
     },
     "node_modules/@babel/helper-builder-binary-assignment-operator-visitor": {
-      "version": "7.18.6",
-      "resolved": "https://registry.npmjs.org/@babel/helper-builder-binary-assignment-operator-visitor/-/helper-builder-binary-assignment-operator-visitor-7.18.6.tgz",
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@@ -18515,16 +17693,30 @@
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 }
diff --git a/frontend/package.json b/frontend/package.json
index 5500185d..57088528 100644
--- a/frontend/package.json
+++ b/frontend/package.json
@@ -8,60 +8,61 @@
     "build": "cross-env NODE_ENV=production webpack --config build/webpack.production.js"
   },
   "dependencies": {
-    "@babel/preset-env": "^7.18.6",
+    "@babel/preset-env": "^7.20.2",
     "@babel/preset-react": "^7.18.6",
     "@emotion/react": "^11.10.5",
     "@emotion/styled": "^11.10.5",
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-    "babel-loader": "^8.2.5",
-    "bootstrap": "^5.1.3",
-    "bootstrap-icons": "^1.9.1",
+    "@rcsb/rcsb-saguaro": "^2.5.5",
+    "autoprefixer": "^10.4.13",
+    "babel-loader": "^9.1.2",
+    "bootstrap": "^5.2.3",
+    "bootstrap-icons": "^1.10.3",
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     "copy-webpack-plugin": "^11.0.0",
-    "core-js": "^3.23.3",
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     "handlebars": "^4.7.7",
-    "handlebars-loader": "^1.7.2",
-    "html-loader": "^3.1.2",
+    "handlebars-loader": "^1.7.3",
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-    "molstar": "^3.10.2",
-    "postcss-loader": "^7.0.0",
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+    "molstar": "^3.28.0",
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-    "react-icons": "^4.4.0",
-    "sass": "^1.53.0",
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-    "webpack": "^5.73.0",
-    "webpack-cli": "^4.10.0",
+    "ts-loader": "^9.4.2",
+    "typescript": "^4.9.4",
+    "underscore-template-loader": "^1.2.0",
+    "webpack": "^5.75.0",
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     "webpackbar": "^5.0.2",
-    "winston": "^3.8.1",
-    "yaml": "^2.1.1"
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-    "eslint-loader": "^3.0.3",
-    "eslint-plugin-jest": "^26.5.3",
-    "eslint-plugin-react": "^7.30.1",
+    "@babel/core": "^7.20.12",
+    "@babel/eslint-parser": "^7.19.1",
+    "@types/react": "^18.0.26",
+    "@types/react-dom": "^18.0.10",
+    "babel-jest": "^29.3.1",
+    "eslint": "^8.31.0",
+    "eslint-plugin-jest": "^27.2.1",
+    "eslint-plugin-react": "^7.31.11",
+    "eslint-webpack-plugin": "^3.2.0",
     "exports-loader": "^4.0.0",
-    "express": "^4.18.1",
-    "imports-loader": "^4.0.0",
-    "webpack-dev-middleware": "^5.3.3",
-    "webpack-hot-middleware": "^2.25.1"
+    "express": "^4.18.2",
+    "imports-loader": "^4.0.1",
+    "webpack-dev-middleware": "^6.0.1",
+    "webpack-hot-middleware": "^2.25.3"
   }
 }

From 204e5e77d6d0bed8bf736732fb51cfb5aab98887 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 7 Jan 2023 16:24:00 +0100
Subject: [PATCH 007/154] custom scrollbars

---
 frontend/client/viewer/application.css | 18 ++++++++++++++++++
 1 file changed, 18 insertions(+)

diff --git a/frontend/client/viewer/application.css b/frontend/client/viewer/application.css
index 1ab7b7d8..1877f999 100644
--- a/frontend/client/viewer/application.css
+++ b/frontend/client/viewer/application.css
@@ -24,6 +24,24 @@
     height: calc(30vh - 68px);
 }
 
+#application-rcsb::-webkit-scrollbar {
+    height: 5px;    /* horizontal scrollbar */
+    width: 5px;     /* vertical scrollbar */
+}
+
+#application-rcsb::-webkit-scrollbar-track {   
+    background: #f1f1f1;
+}
+
+#application-rcsb::-webkit-scrollbar-thumb {
+    background: #888;
+    border-radius: 10px;
+}
+
+#application-rcsb::-webkit-scrollbar-thumb:hover {
+    background: #555; 
+}
+
 #pocket-list-aside {
     height: 100%;
 }

From b2fbf32ad68b1704747e68960330bcc5ffb7b06e Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 7 Jan 2023 16:50:51 +0100
Subject: [PATCH 008/154] first sample click

---
 .../viewer/components/pocket-client-task.tsx  | 24 +++++++++++++++----
 1 file changed, 19 insertions(+), 5 deletions(-)

diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
index a9f914c1..a92bd507 100644
--- a/frontend/client/viewer/components/pocket-client-task.tsx
+++ b/frontend/client/viewer/components/pocket-client-task.tsx
@@ -6,17 +6,30 @@ export default class PocketClientTask extends React.Component
         title: string,
         inDialog: boolean // not needed now. but in other cases the implementation could be potentially different.
     }, {
+        computed: boolean,
         loading: boolean
     }> {
 
     constructor(props: any) {
         super(props);
         this.handleClick = this.handleClick.bind(this);
-        this.state = {loading: false};
+        this.sampleClick = this.sampleClick.bind(this);
+        this.state = {loading: false, computed: false};
     }
 
-    handleClick() {
-        this.state.loading ? this.setState({loading: false}) : this.setState({loading: true});
+    async sampleClick() {
+        await new Promise(resolve => setTimeout(resolve, 3000));
+        
+        this.setState({loading: false, computed: true});
+    }
+
+    async handleClick() {
+        //this.state.loading ? this.setState({loading: false}) : this.setState({loading: true});
+        if(this.state.computed) {
+            return;
+        }
+        this.setState({loading: true});
+        await this.sampleClick();
     }
 
     render() {
@@ -27,10 +40,11 @@ export default class PocketClientTask extends React.Component
                     size="small"
                     onClick={this.handleClick}
                     loading={this.state.loading}
-                    variant="outlined"
+                    variant="contained"
                     style={{float: "right", marginLeft: "1rem"}}
                 >
-                    Fetch data
+                    {!this.state.computed && "Fetch data"}
+                    {this.state.computed && "Computed"}
                 </LoadingButton>
             </div>
         );

From abd4ec793bc0fc8801e0fa996038ce4270a66506 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 7 Jan 2023 17:35:51 +0100
Subject: [PATCH 009/154] added example task

---
 frontend/client/custom-types.ts               |  6 ++-
 frontend/client/viewer/client-example-task.ts | 12 ++++++
 .../viewer/components/pocket-client-task.tsx  | 41 ++++++++++++-------
 3 files changed, 43 insertions(+), 16 deletions(-)
 create mode 100644 frontend/client/viewer/client-example-task.ts

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 756be461..62ca4b42 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -204,4 +204,8 @@ export const DefaultPocketColors = [
     "009E73",
     "0072B2",
     "DA74AD"
-];
\ No newline at end of file
+];
+
+export interface SampleJSONData {
+    value: number;
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/client-example-task.ts b/frontend/client/viewer/client-example-task.ts
new file mode 100644
index 00000000..9442eb02
--- /dev/null
+++ b/frontend/client/viewer/client-example-task.ts
@@ -0,0 +1,12 @@
+import { SampleJSONData } from "../custom-types";
+
+let computed = false;
+
+export async function sendRandomJSONData() : Promise<SampleJSONData> {
+    const data = { "value": 420 };
+    if (computed) return data;
+    
+    computed = true;
+    await new Promise(resolve => setTimeout(resolve, 2000));
+    return data;
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
index a92bd507..7e1d4739 100644
--- a/frontend/client/viewer/components/pocket-client-task.tsx
+++ b/frontend/client/viewer/components/pocket-client-task.tsx
@@ -1,11 +1,14 @@
 import React from "react";
 import { LoadingButton } from '@mui/lab';
+import { sendRandomJSONData } from '../client-example-task';
+import { SampleJSONData } from '../../custom-types';
 
 export default class PocketClientTask extends React.Component
     <{
         title: string,
         inDialog: boolean // not needed now. but in other cases the implementation could be potentially different.
     }, {
+        data: SampleJSONData | undefined, //this may be changed to any type (the best way is to define some interface)
         computed: boolean,
         loading: boolean
     }> {
@@ -14,13 +17,13 @@ export default class PocketClientTask extends React.Component
         super(props);
         this.handleClick = this.handleClick.bind(this);
         this.sampleClick = this.sampleClick.bind(this);
-        this.state = {loading: false, computed: false};
+        this.state = {loading: false, computed: false, data: undefined};
     }
 
     async sampleClick() {
-        await new Promise(resolve => setTimeout(resolve, 3000));
+        const json : SampleJSONData = await sendRandomJSONData();
         
-        this.setState({loading: false, computed: true});
+        this.setState({loading: false, computed: true, data: json});
     }
 
     async handleClick() {
@@ -35,18 +38,26 @@ export default class PocketClientTask extends React.Component
     render() {
         return (
             <div style={{margin: "0.5rem"}}>
-                <strong>{this.props.title}:</strong> 
-                <LoadingButton
-                    size="small"
-                    onClick={this.handleClick}
-                    loading={this.state.loading}
-                    variant="contained"
-                    style={{float: "right", marginLeft: "1rem"}}
-                >
-                    {!this.state.computed && "Fetch data"}
-                    {this.state.computed && "Computed"}
-                </LoadingButton>
+                <strong>{this.props.title}:</strong>
+                {
+                    !this.state.computed &&
+                    <LoadingButton
+                        size="small"
+                        onClick={this.handleClick}
+                        loading={this.state.loading}
+                        variant="contained"
+                        style={{float: "right", marginLeft: "1rem"}}
+                    >
+                        {!this.state.computed && "Fetch data"}
+                        {this.state.computed && "Computed"}
+                    </LoadingButton>
+                }
+                {
+                    this.state.computed &&
+                    <span style={{float: "right", marginLeft: "1rem"}}>{this.state.data!.value}</span>
+                    // here the data should be properly formatted and again, we may change this to a new component
+                }
             </div>
         );
     }
-}
\ No newline at end of file
+}

From a127f7ec4bdfa52c22f582298c51fb7ede154162 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 7 Jan 2023 18:35:18 +0100
Subject: [PATCH 010/154] changed task location

---
 frontend/client/{viewer => tasks}/client-example-task.ts | 2 +-
 frontend/client/viewer/components/pocket-client-task.tsx | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)
 rename frontend/client/{viewer => tasks}/client-example-task.ts (99%)

diff --git a/frontend/client/viewer/client-example-task.ts b/frontend/client/tasks/client-example-task.ts
similarity index 99%
rename from frontend/client/viewer/client-example-task.ts
rename to frontend/client/tasks/client-example-task.ts
index 9442eb02..80efc7d9 100644
--- a/frontend/client/viewer/client-example-task.ts
+++ b/frontend/client/tasks/client-example-task.ts
@@ -9,4 +9,4 @@ export async function sendRandomJSONData() : Promise<SampleJSONData> {
     computed = true;
     await new Promise(resolve => setTimeout(resolve, 2000));
     return data;
-}
\ No newline at end of file
+}
diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
index 7e1d4739..8d98b37f 100644
--- a/frontend/client/viewer/components/pocket-client-task.tsx
+++ b/frontend/client/viewer/components/pocket-client-task.tsx
@@ -1,6 +1,6 @@
 import React from "react";
 import { LoadingButton } from '@mui/lab';
-import { sendRandomJSONData } from '../client-example-task';
+import { sendRandomJSONData } from '../../tasks/client-example-task';
 import { SampleJSONData } from '../../custom-types';
 
 export default class PocketClientTask extends React.Component

From 700a95e90c1eb3465d28fddf4be3f5ee370095c9 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 7 Jan 2023 18:37:49 +0100
Subject: [PATCH 011/154] changed URL params to fetch from info file

---
 frontend/client/analyze/analyze.ts |  3 +-
 frontend/client/viewer/viewer.ts   | 50 ++++++++++--------------------
 2 files changed, 18 insertions(+), 35 deletions(-)

diff --git a/frontend/client/analyze/analyze.ts b/frontend/client/analyze/analyze.ts
index 08969649..e9dc149c 100644
--- a/frontend/client/analyze/analyze.ts
+++ b/frontend/client/analyze/analyze.ts
@@ -132,8 +132,7 @@ function renderQueued() {
 
 function renderTaskFinished(data: PredictionInfo) {
   //this method redirects to the viewer page with all the needed information
-  const result = `./viewer?id=${data.id}&database=${data.database}&created=${data.created}&lastChange=${data.lastChange}
-  &structureName=${data.metadata.structureName}&predictionName=${data.metadata.predictionName}&predictedStructure=${data.metadata.predictedStructure}`;
+  const result = `./viewer?id=${data.id}&database=${data.database}`;
   window.location.href = result;
 }
 
diff --git a/frontend/client/viewer/viewer.ts b/frontend/client/viewer/viewer.ts
index cd76425d..bb4c235c 100644
--- a/frontend/client/viewer/viewer.ts
+++ b/frontend/client/viewer/viewer.ts
@@ -1,50 +1,34 @@
 import { renderProteinView } from "./application";
 
 import "../bootstrap.scss";
+import { fetchPrediction } from "../prankweb-api";
 
-function getPredictionInfoFromUrl() {
+function handleError() {
+    document.getElementById('message')!.style.display = 'block';
+    document.getElementById('message-text')!.innerHTML = "<br/>Incomplete or incorrect task specification.<br/>Please go back to the <a href='/'>home page</a>.";
+    document.getElementById('analyze')!.style.display = 'none';
+}
+
+async function initialize() {
     const params = new URLSearchParams(window.location.search);
 
     let id = params.get("id");
     let database = params.get("database");
-    let created = params.get("created");
-    let lastChange = params.get("lastChange");
-    let structureName = params.get("structureName");
-    let predictionName = params.get("predictionName");
-
-    if (id === null || database === null || created === null || lastChange === null || structureName === null || predictionName === null) {
-        return null;
-    }
 
-    let predictedStructure = params.get("predictedStructure");
-    if (predictedStructure && predictedStructure === "undefined") {
-        predictedStructure = "false";
+    if(id === null || database === null) {
+        handleError();
+        return;
     }
 
-    return {
-        "id": id,
-        "database": database,
-        "created": created,
-        "lastChange": lastChange,
-        "status": "successful", //because we got here we know the task is finished
-        "metadata": {
-            "structureName": structureName,
-            "predictionName": predictionName,
-            "predictedStructure": (predictedStructure === 'true'),
-        }
-    }
-}
+    let predictionInfo = await fetchPrediction(database, id);
 
-function initialize() {
-    const data = getPredictionInfoFromUrl();
-    if(data === null) {
-        document.getElementById('message')!.style.display = 'block';
-        document.getElementById('message-text')!.innerHTML = "<br/>Incomplete or incorrect task specification.<br/>Please go back to the <a href='/'>home page</a>.";
-        document.getElementById('analyze')!.style.display = 'none';
+    if(predictionInfo.content === null) {
+        handleError();
         return;
     }
+
     document.getElementById('footer')!.style.display = 'none';
-    renderProteinView(data!); //we have already checked that data is not null
+    renderProteinView(predictionInfo.content);
 };
 
-initialize();
+initialize();
\ No newline at end of file

From b003bb7d45955723ee532cd459d485f39969c0a7 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 7 Jan 2023 22:09:36 +0100
Subject: [PATCH 012/154] first attempt with debouncing

---
 frontend/client/viewer/rcsb-visualise.ts | 22 +++++++++++++++-------
 1 file changed, 15 insertions(+), 7 deletions(-)

diff --git a/frontend/client/viewer/rcsb-visualise.ts b/frontend/client/viewer/rcsb-visualise.ts
index 599027d9..23e785cb 100644
--- a/frontend/client/viewer/rcsb-visualise.ts
+++ b/frontend/client/viewer/rcsb-visualise.ts
@@ -3,6 +3,8 @@ import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionData, AlphaFoldColorsRcsb, AlphaFoldThresholdsRcsb, DefaultPocketColors } from '../custom-types';
 import { highlightInViewerLabelIdWithoutFocus, highlightInViewerAuthId } from "./molstar-visualise";
 
+let lastElement: number = -1;
+
 /**
  * Method which initializes the Rcsb viewer and adds the tracks to it.
  * @param data Prediction data
@@ -82,15 +84,21 @@ function elementClicked(predictionData: PredictionData, molstarPlugin: PluginUIC
  * @param trackData Data of the clicked track
  */
 function onHighlight(data: PredictionData, molstarPlugin: PluginUIContext, trackData: Array<RcsbFvTrackDataElementInterface>) {
-    if(trackData && trackData.length > 0) {
-        if(data) {
-            let element = data.structure.indices[trackData[0].begin - 1];
-            if(element) {
-                let id = Number(element.substring(element.indexOf('_') + 1));
-                highlightInViewerLabelIdWithoutFocus(molstarPlugin, element[0], [id]);
+    if(trackData.length === 0) return;
+    lastElement = trackData[0].begin;
+
+    //first attempt to debounce the function
+    setTimeout(() => {
+        if(trackData && trackData.length > 0 && lastElement === trackData[0].begin) {
+            if(data) {
+                let element = data.structure.indices[trackData[0].begin - 1];
+                if(element) {
+                    let id = Number(element.substring(element.indexOf('_') + 1));
+                    highlightInViewerLabelIdWithoutFocus(molstarPlugin, element[0], [id]);
+                }
             }
         }
-    }
+    }, 100);
 }
 
 /**

From 02e599d17b263cf624f4e4380c7a5b80a0eb5018 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 15 Jan 2023 21:11:17 +0100
Subject: [PATCH 013/154] Added a method returning surface atoms coords.

---
 frontend/client/viewer/molstar-visualise.ts | 26 ++++++++++++++++++++-
 1 file changed, 25 insertions(+), 1 deletion(-)

diff --git a/frontend/client/viewer/molstar-visualise.ts b/frontend/client/viewer/molstar-visualise.ts
index 897ebbaa..dc81ed4f 100644
--- a/frontend/client/viewer/molstar-visualise.ts
+++ b/frontend/client/viewer/molstar-visualise.ts
@@ -1,7 +1,7 @@
 import { PluginUIContext } from 'molstar/lib/mol-plugin-ui/context';
 import { Color } from "molstar/lib/mol-util/color";
 import { Asset } from "molstar/lib/mol-util/assets";
-import { AlphaFoldColorsMolStar, AlphaFoldThresholdsMolStar, PredictionData, PocketData, MolstarResidue, ChainData, PolymerRepresentation, PolymerColorType, PolymerViewType, PocketRepresentation, PocketsViewType } from '../custom-types';
+import { AlphaFoldColorsMolStar, AlphaFoldThresholdsMolStar, PredictionData, PocketData, MolstarResidue, ChainData, PolymerRepresentation, PolymerColorType, PolymerViewType, PocketRepresentation, PocketsViewType, Point3D } from '../custom-types';
 import { StateTransforms } from "molstar/lib/mol-plugin-state/transforms";
 import { MolScriptBuilder as MS } from "molstar/lib/mol-script/language/builder";
 import { createStructureRepresentationParams } from "molstar/lib/mol-plugin-state/helpers/structure-representation-params";
@@ -886,6 +886,30 @@ export function highlightInViewerAuthId(plugin: PluginUIContext, chain: string,
     plugin.managers.camera.focusLoci(loci);
 }
 
+/**
+ * Method which returns coordinates of the surface atoms
+ * @param plugin Mol* plugin
+ * @param ids Surface atom ids
+ * @returns An array of coordinates
+ */
+export function getPocketAtomCoordinates(plugin: PluginUIContext, ids: string[]) {
+    const coordinates: Point3D[] = [];
+
+    //could this be potentially improved? not sure whether we can do it just with one selection
+    for(let i of ids) {
+        const sel = getSurfaceAtomSelection(plugin, [i]);
+        const loci = getStructureElementLoci(StructureSelection.toLociWithSourceUnits(sel));
+    
+        if(loci) {
+            const structureElement = StructureElement.Stats.ofLoci(loci);
+            const location = structureElement.firstElementLoc;
+            coordinates.push({x: StructureProperties.atom.x(location), y: StructureProperties.atom.y(location), z: StructureProperties.atom.z(location)});
+        }
+    }
+
+    return coordinates;
+}
+
 //cc: https://github.com/scheuerv/molart/
 function getStructureElementLoci(loci: Loci): StructureElement.Loci | undefined {
     if (loci.kind == "bond-loci") {

From 59a79f6c4f69beca53b819c5ea79ce28ed667228 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 15 Jan 2023 21:12:18 +0100
Subject: [PATCH 014/154] Added a new type for points in 3D space.

---
 frontend/client/custom-types.ts | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 62ca4b42..4f924ec9 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -206,6 +206,12 @@ export const DefaultPocketColors = [
     "DA74AD"
 ];
 
-export interface SampleJSONData {
-    value: number;
+export interface ClientTaskData {
+    numericValue?: number;
+}
+
+export interface Point3D {
+    x: number;
+    y: number;
+    z: number;
 }
\ No newline at end of file

From c19a49003f6fe2723bf2e4f4494d4a241e8a7b55 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 15 Jan 2023 21:12:45 +0100
Subject: [PATCH 015/154] Preparations for the client volume calculation.

---
 frontend/client/tasks/client-atoms-volume.ts  | 25 +++++++++++++++++++
 frontend/client/tasks/client-example-task.ts  | 12 ---------
 frontend/client/viewer/application.tsx        |  1 +
 .../viewer/components/draggable-dialog.tsx    |  8 +++---
 .../viewer/components/pocket-client-task.tsx  | 25 +++++++++++--------
 .../viewer/components/pocket-details.tsx      |  4 ++-
 .../client/viewer/components/pocket-list.tsx  |  5 +++-
 frontend/client/viewer/components/pocket.tsx  |  8 +++---
 8 files changed, 57 insertions(+), 31 deletions(-)
 create mode 100644 frontend/client/tasks/client-atoms-volume.ts
 delete mode 100644 frontend/client/tasks/client-example-task.ts

diff --git a/frontend/client/tasks/client-atoms-volume.ts b/frontend/client/tasks/client-atoms-volume.ts
new file mode 100644
index 00000000..d55a19d4
--- /dev/null
+++ b/frontend/client/tasks/client-atoms-volume.ts
@@ -0,0 +1,25 @@
+import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
+import { PocketData, ClientTaskData } from "../custom-types";
+import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
+
+//const pocketVolumes = new Map<string, Promise<ClientTaskData>>();
+
+export async function computePocketVolume(plugin: PluginUIContext, pocket: PocketData) {
+
+    /*if(pocketVolumes.has(pocket.name)) {
+        return pocketVolumes.get(pocket.name)!;
+    }*/
+
+    const coords = getPocketAtomCoordinates(plugin, pocket.surface);
+
+    for(const coord of coords) {
+        console.log(`${coord.x} ${coord.y} ${coord.z}`);
+    }
+
+    const data = { "numericValue": 420 };
+
+    //pocketVolumes.set(pocket.name, Promise.resolve(data));
+
+    await new Promise(resolve => setTimeout(resolve, 2000));
+    return data;
+}
diff --git a/frontend/client/tasks/client-example-task.ts b/frontend/client/tasks/client-example-task.ts
deleted file mode 100644
index 80efc7d9..00000000
--- a/frontend/client/tasks/client-example-task.ts
+++ /dev/null
@@ -1,12 +0,0 @@
-import { SampleJSONData } from "../custom-types";
-
-let computed = false;
-
-export async function sendRandomJSONData() : Promise<SampleJSONData> {
-    const data = { "value": 420 };
-    if (computed) return data;
-    
-    computed = true;
-    await new Promise(resolve => setTimeout(resolve, 2000));
-    return data;
-}
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 32dd18c5..1e40b3f6 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -227,6 +227,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             showOnlyPocket={this.onShowOnlyPocket}
             focusPocket={this.onFocusPocket}
             highlightPocket={this.onHighlightPocket}
+            plugin={this.props.molstarPlugin}
           />
         </div>
       );
diff --git a/frontend/client/viewer/components/draggable-dialog.tsx b/frontend/client/viewer/components/draggable-dialog.tsx
index 377be025..288d8ac9 100644
--- a/frontend/client/viewer/components/draggable-dialog.tsx
+++ b/frontend/client/viewer/components/draggable-dialog.tsx
@@ -9,6 +9,7 @@ import Paper, { PaperProps } from '@mui/material/Paper';
 import Draggable from 'react-draggable';
 import { PocketData } from "../../custom-types";
 import PocketDetails from "./pocket-details";
+import { PluginUIContext } from 'molstar/lib/mol-plugin-ui/context';
 
 function PaperComponent(props: PaperProps) {
   return (<Paper {...props} style={{ margin: 0, maxHeight: '100%' }} />
@@ -16,7 +17,8 @@ function PaperComponent(props: PaperProps) {
 }
 
 export default class DraggableDialog extends React.Component<{
-  pocket: PocketData
+  pocket: PocketData,
+  plugin: PluginUIContext
 }, {
   visible: boolean
 }> {
@@ -25,7 +27,7 @@ export default class DraggableDialog extends React.Component<{
     visible: false,
   };
 
-  constructor(props: {pocket: PocketData}) {
+  constructor(props: {pocket: PocketData, plugin: PluginUIContext}) {
     super(props);
     this.toggleDetailsVisibility = this.toggleDetailsVisibility.bind(this);
   }
@@ -70,7 +72,7 @@ export default class DraggableDialog extends React.Component<{
             </DialogTitle>
             <DialogContent>
               <DialogContentText component={'div'}>
-                <PocketDetails pocket={this.props.pocket} inDialog={true}/>
+                <PocketDetails pocket={this.props.pocket} inDialog={true} plugin={this.props.plugin}/>
               </DialogContentText>
             </DialogContent>
             <DialogActions>
diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
index 8d98b37f..f67a44ea 100644
--- a/frontend/client/viewer/components/pocket-client-task.tsx
+++ b/frontend/client/viewer/components/pocket-client-task.tsx
@@ -1,14 +1,17 @@
 import React from "react";
 import { LoadingButton } from '@mui/lab';
-import { sendRandomJSONData } from '../../tasks/client-example-task';
-import { SampleJSONData } from '../../custom-types';
+import { computePocketVolume } from '../../tasks/client-atoms-volume';
+import { ClientTaskData, PocketData } from '../../custom-types';
+import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 
 export default class PocketClientTask extends React.Component
     <{
         title: string,
-        inDialog: boolean // not needed now. but in other cases the implementation could be potentially different.
+        inDialog: boolean, // not needed now. but in other cases the implementation could be potentially different.
+        pocket: PocketData,
+        plugin: PluginUIContext
     }, {
-        data: SampleJSONData | undefined, //this may be changed to any type (the best way is to define some interface)
+        data: ClientTaskData | undefined, //this may be changed to any type (the best way is to define some interface)
         computed: boolean,
         loading: boolean
     }> {
@@ -16,23 +19,22 @@ export default class PocketClientTask extends React.Component
     constructor(props: any) {
         super(props);
         this.handleClick = this.handleClick.bind(this);
-        this.sampleClick = this.sampleClick.bind(this);
+        this.clickCompute = this.clickCompute.bind(this);
         this.state = {loading: false, computed: false, data: undefined};
     }
 
-    async sampleClick() {
-        const json : SampleJSONData = await sendRandomJSONData();
+    async clickCompute() {
+        const json : ClientTaskData = await computePocketVolume(this.props.plugin, this.props.pocket);
         
         this.setState({loading: false, computed: true, data: json});
     }
 
     async handleClick() {
-        //this.state.loading ? this.setState({loading: false}) : this.setState({loading: true});
         if(this.state.computed) {
             return;
         }
         this.setState({loading: true});
-        await this.sampleClick();
+        await this.clickCompute();
     }
 
     render() {
@@ -54,8 +56,9 @@ export default class PocketClientTask extends React.Component
                 }
                 {
                     this.state.computed &&
-                    <span style={{float: "right", marginLeft: "1rem"}}>{this.state.data!.value}</span>
-                    // here the data should be properly formatted and again, we may change this to a new component
+                    <span style={{float: "right", marginLeft: "1rem"}}>{this.state.data!.numericValue}</span>
+                    // here the data should be properly formatted based on the returned type
+                    // i.e for number arrays we could potentially add a diagram instead of just showing a number
                 }
             </div>
         );
diff --git a/frontend/client/viewer/components/pocket-details.tsx b/frontend/client/viewer/components/pocket-details.tsx
index e9654981..337286ae 100644
--- a/frontend/client/viewer/components/pocket-details.tsx
+++ b/frontend/client/viewer/components/pocket-details.tsx
@@ -2,11 +2,13 @@ import React from "react";
 import { PocketData } from "../../custom-types";
 import PocketProperty from "./pocket-property";
 import PocketClientTask from "./pocket-client-task";
+import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 
 export default class PocketDetails extends React.Component
     <{
         pocket: PocketData,
         inDialog: boolean,
+        plugin: PluginUIContext
     }, {}> {
 
     constructor(props: any) {
@@ -31,7 +33,7 @@ export default class PocketDetails extends React.Component
                 {this.checkValidValue(pocket.avgConservation) && <PocketProperty inDialog={this.props.inDialog} title="Conservation" data={pocket.avgConservation!}/>}
                 {this.checkValidValue(pocket.avgAlphaFold) && <PocketProperty inDialog={this.props.inDialog} title="AlphaFold avg" data={pocket.avgAlphaFold!}/>}
                 {this.props.inDialog && <PocketProperty inDialog={this.props.inDialog} title="Residues" data={pocket.residues.join(", ")}/>}
-                {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Sample client task"/>}
+                {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Sample client task" pocket={this.props.pocket} plugin={this.props.plugin}/>}
             </div>
         );
     }
diff --git a/frontend/client/viewer/components/pocket-list.tsx b/frontend/client/viewer/components/pocket-list.tsx
index 546f8ff1..5268b119 100644
--- a/frontend/client/viewer/components/pocket-list.tsx
+++ b/frontend/client/viewer/components/pocket-list.tsx
@@ -3,6 +3,7 @@ import { PredictionData } from "../../custom-types";
 import Pocket from "./pocket";
 
 import "./pocket-list.css";
+import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 
 export default class PocketList extends React.Component
   <{
@@ -11,7 +12,8 @@ export default class PocketList extends React.Component
     setPocketVisibility: (index: number, isVisible: boolean) => void,
     showOnlyPocket: (index: number) => void,
     focusPocket: (index: number) => void,
-    highlightPocket: (index: number, isHighlighted: boolean) => void
+    highlightPocket: (index: number, isHighlighted: boolean) => void,
+    plugin: PluginUIContext
   }, {}> {
 
   render() {
@@ -44,6 +46,7 @@ export default class PocketList extends React.Component
             showOnlyPocket={this.props.showOnlyPocket}
             focusPocket={this.props.focusPocket}
             highlightPocket={this.props.highlightPocket}
+            plugin={this.props.plugin}
           />
         ))}
       </div>);
diff --git a/frontend/client/viewer/components/pocket.tsx b/frontend/client/viewer/components/pocket.tsx
index 1b524228..475251fe 100644
--- a/frontend/client/viewer/components/pocket.tsx
+++ b/frontend/client/viewer/components/pocket.tsx
@@ -4,6 +4,7 @@ import DraggableDialog from './draggable-dialog'
 import PocketDetails from "./pocket-details";
 
 import "bootstrap-icons/font/bootstrap-icons.css";
+import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 
 export default class Pocket extends React.Component
   <{
@@ -12,7 +13,8 @@ export default class Pocket extends React.Component
     setPocketVisibility: (index: number, isVisible: boolean) => void,
     showOnlyPocket: (index: number) => void,
     focusPocket: (index: number) => void,
-    highlightPocket: (index: number, isHighlighted: boolean) => void
+    highlightPocket: (index: number, isHighlighted: boolean) => void,
+    plugin: PluginUIContext
   }, {
     visible: boolean,
     details: boolean,
@@ -139,12 +141,12 @@ export default class Pocket extends React.Component
               </div>
             </div>
           </div>
-          {this.state.visible && <PocketDetails pocket={pocket} inDialog={false}/>}
+          {this.state.visible && <PocketDetails pocket={pocket} inDialog={false} plugin={this.props.plugin}/>}
           {this.state.visible && <div className="card-footer" style={{"padding": "0.5rem",}}>
             <div className="container" style={{"padding": 0}}>
               <div className="row">
                 <div className="col-3">
-                  <DraggableDialog pocket={this.props.pocket} />
+                  <DraggableDialog pocket={this.props.pocket} plugin={this.props.plugin}/>
                 </div>
                 <div className="col-3">
                   <button

From 7723513a8226d517210c460cb6b89fff0bd75415 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 16 Jan 2023 10:37:30 +0100
Subject: [PATCH 016/154] Added atoms volume computation.

---
 frontend/client/custom-types.ts               |  5 ++
 frontend/client/tasks/client-atoms-volume.ts  | 51 ++++++++++++---
 .../viewer/components/pocket-client-task.tsx  | 20 ++++--
 .../viewer/components/pocket-details.tsx      |  4 +-
 frontend/package-lock.json                    | 65 +++++++++++++++++++
 frontend/package.json                         |  1 +
 6 files changed, 128 insertions(+), 18 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 4f924ec9..3679dbeb 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -206,7 +206,12 @@ export const DefaultPocketColors = [
     "DA74AD"
 ];
 
+export enum ClientTaskType {
+    Volume = 0
+}
+
 export interface ClientTaskData {
+    type: ClientTaskType;
     numericValue?: number;
 }
 
diff --git a/frontend/client/tasks/client-atoms-volume.ts b/frontend/client/tasks/client-atoms-volume.ts
index d55a19d4..fb3b6623 100644
--- a/frontend/client/tasks/client-atoms-volume.ts
+++ b/frontend/client/tasks/client-atoms-volume.ts
@@ -1,25 +1,56 @@
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
-import { PocketData, ClientTaskData } from "../custom-types";
+import { PocketData, ClientTaskData, ClientTaskType, Point3D } from "../custom-types";
 import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
+import qh from 'quickhull3d';
 
-//const pocketVolumes = new Map<string, Promise<ClientTaskData>>();
+const pocketVolumes = new Map<string, number>();
 
-export async function computePocketVolume(plugin: PluginUIContext, pocket: PocketData) {
+// https://stackoverflow.com/questions/1406029/how-to-calculate-the-volume-of-a-3d-mesh-object-the-surface-of-which-is-made-up-t
+function SignedVolumeOfTriangle(p1: Point3D, p2: Point3D, p3: Point3D) {
+    const v321 = p3.x*p2.y*p1.z;
+    const v231 = p2.x*p3.y*p1.z;
+    const v312 = p3.x*p1.y*p2.z;
+    const v132 = p1.x*p3.y*p2.z;
+    const v213 = p2.x*p1.y*p3.z;
+    const v123 = p1.x*p2.y*p3.z;
 
-    /*if(pocketVolumes.has(pocket.name)) {
-        return pocketVolumes.get(pocket.name)!;
-    }*/
+    return (1.0/6.0)*(-v321 + v231 + v312 - v132 - v213 + v123);
+}
+
+export async function computePocketVolume(plugin: PluginUIContext, pocket: PocketData): Promise<ClientTaskData> {
+
+    if(pocketVolumes.has(pocket.name)) {
+        return {
+            "numericValue": pocketVolumes.get(pocket.name),
+            "type": ClientTaskType.Volume
+        };
+    }
 
     const coords = getPocketAtomCoordinates(plugin, pocket.surface);
 
-    for(const coord of coords) {
+    /*for(const coord of coords) {
         console.log(`${coord.x} ${coord.y} ${coord.z}`);
+    }*/
+
+    const points: Array<Array<number>> = [];
+    coords.forEach(coord => points.push([coord.x, coord.y, coord.z]));
+
+    const hull = qh(points); //compute the convex hull
+
+    const volumes = [];
+    
+    for(const face of hull) {
+        volumes.push(SignedVolumeOfTriangle(coords[face[0]], coords[face[1]], coords[face[2]]));
     }
 
-    const data = { "numericValue": 420 };
+    const finalVolume = Math.abs(volumes.reduce((a, b) => a + b, 0));
+
+    pocketVolumes.set(pocket.name, finalVolume);
 
-    //pocketVolumes.set(pocket.name, Promise.resolve(data));
+    const data: ClientTaskData = {
+        "numericValue": finalVolume,
+        "type": ClientTaskType.Volume
+    };
 
-    await new Promise(resolve => setTimeout(resolve, 2000));
     return data;
 }
diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
index f67a44ea..ce10ce71 100644
--- a/frontend/client/viewer/components/pocket-client-task.tsx
+++ b/frontend/client/viewer/components/pocket-client-task.tsx
@@ -1,7 +1,7 @@
 import React from "react";
 import { LoadingButton } from '@mui/lab';
 import { computePocketVolume } from '../../tasks/client-atoms-volume';
-import { ClientTaskData, PocketData } from '../../custom-types';
+import { ClientTaskData, ClientTaskType, PocketData } from '../../custom-types';
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 
 export default class PocketClientTask extends React.Component
@@ -9,7 +9,8 @@ export default class PocketClientTask extends React.Component
         title: string,
         inDialog: boolean, // not needed now. but in other cases the implementation could be potentially different.
         pocket: PocketData,
-        plugin: PluginUIContext
+        plugin: PluginUIContext,
+        taskType: ClientTaskType
     }, {
         data: ClientTaskData | undefined, //this may be changed to any type (the best way is to define some interface)
         computed: boolean,
@@ -24,9 +25,15 @@ export default class PocketClientTask extends React.Component
     }
 
     async clickCompute() {
-        const json : ClientTaskData = await computePocketVolume(this.props.plugin, this.props.pocket);
-        
-        this.setState({loading: false, computed: true, data: json});
+        switch(this.props.taskType) {
+            case ClientTaskType.Volume:
+                const json: ClientTaskData = await computePocketVolume(this.props.plugin, this.props.pocket);
+                this.setState({loading: false, computed: true, data: json});
+                break;
+            default:
+                //will not happen
+                break;
+        }
     }
 
     async handleClick() {
@@ -50,12 +57,13 @@ export default class PocketClientTask extends React.Component
                         variant="contained"
                         style={{float: "right", marginLeft: "1rem"}}
                     >
-                        {!this.state.computed && "Fetch data"}
+                        {!this.state.computed && "Compute"}
                         {this.state.computed && "Computed"}
                     </LoadingButton>
                 }
                 {
                     this.state.computed &&
+                    this.state.data!.type === ClientTaskType.Volume &&
                     <span style={{float: "right", marginLeft: "1rem"}}>{this.state.data!.numericValue}</span>
                     // here the data should be properly formatted based on the returned type
                     // i.e for number arrays we could potentially add a diagram instead of just showing a number
diff --git a/frontend/client/viewer/components/pocket-details.tsx b/frontend/client/viewer/components/pocket-details.tsx
index 337286ae..7caad94a 100644
--- a/frontend/client/viewer/components/pocket-details.tsx
+++ b/frontend/client/viewer/components/pocket-details.tsx
@@ -1,5 +1,5 @@
 import React from "react";
-import { PocketData } from "../../custom-types";
+import { ClientTaskType, PocketData } from "../../custom-types";
 import PocketProperty from "./pocket-property";
 import PocketClientTask from "./pocket-client-task";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
@@ -33,7 +33,7 @@ export default class PocketDetails extends React.Component
                 {this.checkValidValue(pocket.avgConservation) && <PocketProperty inDialog={this.props.inDialog} title="Conservation" data={pocket.avgConservation!}/>}
                 {this.checkValidValue(pocket.avgAlphaFold) && <PocketProperty inDialog={this.props.inDialog} title="AlphaFold avg" data={pocket.avgAlphaFold!}/>}
                 {this.props.inDialog && <PocketProperty inDialog={this.props.inDialog} title="Residues" data={pocket.residues.join(", ")}/>}
-                {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Sample client task" pocket={this.props.pocket} plugin={this.props.plugin}/>}
+                {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume}/>}
             </div>
         );
     }
diff --git a/frontend/package-lock.json b/frontend/package-lock.json
index 80c02ae9..cef869a8 100644
--- a/frontend/package-lock.json
+++ b/frontend/package-lock.json
@@ -31,6 +31,7 @@
         "mini-css-extract-plugin": "^2.7.2",
         "molstar": "^3.28.0",
         "postcss-loader": "^7.0.2",
+        "quickhull3d": "^2.1.0",
         "react": "^18.2.0",
         "react-dom": "^18.2.0",
         "react-draggable": "^4.4.5",
@@ -6255,6 +6256,14 @@
         "node": ">=8.0.0"
       }
     },
+    "node_modules/get-plane-normal": {
+      "version": "1.0.0",
+      "resolved": "https://registry.npmjs.org/get-plane-normal/-/get-plane-normal-1.0.0.tgz",
+      "integrity": "sha512-MUtCvFQCerkHvH97PyZ6IzUzxrJbkie7CA8oB/065l6Ui7UUq3JwiEMzXRasY0AotKmlj8/RieDDwvs9jLr+Sw==",
+      "dependencies": {
+        "gl-vec3": "^1.0.3"
+      }
+    },
     "node_modules/get-symbol-description": {
       "version": "1.0.0",
       "resolved": "https://registry.npmjs.org/get-symbol-description/-/get-symbol-description-1.0.0.tgz",
@@ -6270,6 +6279,11 @@
         "url": "https://github.com/sponsors/ljharb"
       }
     },
+    "node_modules/gl-vec3": {
+      "version": "1.1.3",
+      "resolved": "https://registry.npmjs.org/gl-vec3/-/gl-vec3-1.1.3.tgz",
+      "integrity": "sha512-jduKUqT0SGH02l8Yl+mV1yVsDfYgQAJyXGxkJQGyxPLHRiW25DwVIRPt6uvhrEMHftJfqhqKthRcyZqNEl9Xdw=="
+    },
     "node_modules/glob": {
       "version": "7.2.3",
       "resolved": "https://registry.npmjs.org/glob/-/glob-7.2.3.tgz",
@@ -8284,6 +8298,14 @@
         "node": ">=8"
       }
     },
+    "node_modules/point-line-distance": {
+      "version": "1.0.0",
+      "resolved": "https://registry.npmjs.org/point-line-distance/-/point-line-distance-1.0.0.tgz",
+      "integrity": "sha512-v8ikKuyqcs6nv776u6ygBzQoYg+FylS+JZDNmG/IsHpQ9ifUpshd20clVr0jI9J8WFKSOHIz/FlT3CnYVQg38A==",
+      "dependencies": {
+        "gl-vec3": "^1.0.3"
+      }
+    },
     "node_modules/postcss": {
       "version": "8.4.21",
       "resolved": "https://registry.npmjs.org/postcss/-/postcss-8.4.21.tgz",
@@ -8524,6 +8546,17 @@
         }
       ]
     },
+    "node_modules/quickhull3d": {
+      "version": "2.1.0",
+      "resolved": "https://registry.npmjs.org/quickhull3d/-/quickhull3d-2.1.0.tgz",
+      "integrity": "sha512-R5X1cTScwn0Eo3MVD7On6WGmEc28xttkaU2dwY7vdTjn7sixvc3rhl4G8uQNCZ6w4zE9LMlY8gHO7zC6/UoSDA==",
+      "dependencies": {
+        "debug": "^4.3.4",
+        "get-plane-normal": "^1.0.0",
+        "gl-vec3": "^1.1.3",
+        "point-line-distance": "^1.0.0"
+      }
+    },
     "node_modules/randombytes": {
       "version": "2.1.0",
       "resolved": "https://registry.npmjs.org/randombytes/-/randombytes-2.1.0.tgz",
@@ -14863,6 +14896,14 @@
       "integrity": "sha512-pjzuKtY64GYfWizNAJ0fr9VqttZkNiK2iS430LtIHzjBEr6bX8Am2zm4sW4Ro5wjWW5cAlRL1qAMTcXbjNAO2Q==",
       "dev": true
     },
+    "get-plane-normal": {
+      "version": "1.0.0",
+      "resolved": "https://registry.npmjs.org/get-plane-normal/-/get-plane-normal-1.0.0.tgz",
+      "integrity": "sha512-MUtCvFQCerkHvH97PyZ6IzUzxrJbkie7CA8oB/065l6Ui7UUq3JwiEMzXRasY0AotKmlj8/RieDDwvs9jLr+Sw==",
+      "requires": {
+        "gl-vec3": "^1.0.3"
+      }
+    },
     "get-symbol-description": {
       "version": "1.0.0",
       "resolved": "https://registry.npmjs.org/get-symbol-description/-/get-symbol-description-1.0.0.tgz",
@@ -14872,6 +14913,11 @@
         "get-intrinsic": "^1.1.1"
       }
     },
+    "gl-vec3": {
+      "version": "1.1.3",
+      "resolved": "https://registry.npmjs.org/gl-vec3/-/gl-vec3-1.1.3.tgz",
+      "integrity": "sha512-jduKUqT0SGH02l8Yl+mV1yVsDfYgQAJyXGxkJQGyxPLHRiW25DwVIRPt6uvhrEMHftJfqhqKthRcyZqNEl9Xdw=="
+    },
     "glob": {
       "version": "7.2.3",
       "resolved": "https://registry.npmjs.org/glob/-/glob-7.2.3.tgz",
@@ -16300,6 +16346,14 @@
         "find-up": "^4.0.0"
       }
     },
+    "point-line-distance": {
+      "version": "1.0.0",
+      "resolved": "https://registry.npmjs.org/point-line-distance/-/point-line-distance-1.0.0.tgz",
+      "integrity": "sha512-v8ikKuyqcs6nv776u6ygBzQoYg+FylS+JZDNmG/IsHpQ9ifUpshd20clVr0jI9J8WFKSOHIz/FlT3CnYVQg38A==",
+      "requires": {
+        "gl-vec3": "^1.0.3"
+      }
+    },
     "postcss": {
       "version": "8.4.21",
       "resolved": "https://registry.npmjs.org/postcss/-/postcss-8.4.21.tgz",
@@ -16453,6 +16507,17 @@
       "resolved": "https://registry.npmjs.org/queue-microtask/-/queue-microtask-1.2.3.tgz",
       "integrity": "sha512-NuaNSa6flKT5JaSYQzJok04JzTL1CA6aGhv5rfLW3PgqA+M2ChpZQnAC8h8i4ZFkBS8X5RqkDBHA7r4hej3K9A=="
     },
+    "quickhull3d": {
+      "version": "2.1.0",
+      "resolved": "https://registry.npmjs.org/quickhull3d/-/quickhull3d-2.1.0.tgz",
+      "integrity": "sha512-R5X1cTScwn0Eo3MVD7On6WGmEc28xttkaU2dwY7vdTjn7sixvc3rhl4G8uQNCZ6w4zE9LMlY8gHO7zC6/UoSDA==",
+      "requires": {
+        "debug": "^4.3.4",
+        "get-plane-normal": "^1.0.0",
+        "gl-vec3": "^1.1.3",
+        "point-line-distance": "^1.0.0"
+      }
+    },
     "randombytes": {
       "version": "2.1.0",
       "resolved": "https://registry.npmjs.org/randombytes/-/randombytes-2.1.0.tgz",
diff --git a/frontend/package.json b/frontend/package.json
index 57088528..249434e5 100644
--- a/frontend/package.json
+++ b/frontend/package.json
@@ -32,6 +32,7 @@
     "mini-css-extract-plugin": "^2.7.2",
     "molstar": "^3.28.0",
     "postcss-loader": "^7.0.2",
+    "quickhull3d": "^2.1.0",
     "react": "^18.2.0",
     "react-dom": "^18.2.0",
     "react-draggable": "^4.4.5",

From 82aad29eecf5272da516bd0eeda440773c0c578a Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 16 Jan 2023 11:12:48 +0100
Subject: [PATCH 017/154] Added method annotations.

---
 frontend/client/tasks/client-atoms-volume.ts | 31 ++++++++++++++------
 1 file changed, 22 insertions(+), 9 deletions(-)

diff --git a/frontend/client/tasks/client-atoms-volume.ts b/frontend/client/tasks/client-atoms-volume.ts
index fb3b6623..1b7dc965 100644
--- a/frontend/client/tasks/client-atoms-volume.ts
+++ b/frontend/client/tasks/client-atoms-volume.ts
@@ -5,18 +5,31 @@ import qh from 'quickhull3d';
 
 const pocketVolumes = new Map<string, number>();
 
-// https://stackoverflow.com/questions/1406029/how-to-calculate-the-volume-of-a-3d-mesh-object-the-surface-of-which-is-made-up-t
-function SignedVolumeOfTriangle(p1: Point3D, p2: Point3D, p3: Point3D) {
-    const v321 = p3.x*p2.y*p1.z;
-    const v231 = p2.x*p3.y*p1.z;
-    const v312 = p3.x*p1.y*p2.z;
-    const v132 = p1.x*p3.y*p2.z;
-    const v213 = p2.x*p1.y*p3.z;
-    const v123 = p1.x*p2.y*p3.z;
+/**
+ * This method computes the volume of a triangle in 3D space.
+ * https://stackoverflow.com/questions/1406029/
+ * @param p1 First point of the triangle
+ * @param p2 Second point of the triangle
+ * @param p3 Third point of the triangle
+ * @returns Volume of the triangle
+ */
+function computeTriangleVolume(p1: Point3D, p2: Point3D, p3: Point3D) {
+    const v321 = p3.x * p2.y * p1.z;
+    const v231 = p2.x * p3.y * p1.z;
+    const v312 = p3.x * p1.y * p2.z;
+    const v132 = p1.x * p3.y * p2.z;
+    const v213 = p2.x * p1.y * p3.z;
+    const v123 = p1.x * p2.y * p3.z;
 
     return (1.0/6.0)*(-v321 + v231 + v312 - v132 - v213 + v123);
 }
 
+/**
+ * This method computes the volume of a pocket.
+ * @param plugin Mol* plugin
+ * @param pocket Pocket data
+ * @returns Computed pocket volume
+ */
 export async function computePocketVolume(plugin: PluginUIContext, pocket: PocketData): Promise<ClientTaskData> {
 
     if(pocketVolumes.has(pocket.name)) {
@@ -40,7 +53,7 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
     const volumes = [];
     
     for(const face of hull) {
-        volumes.push(SignedVolumeOfTriangle(coords[face[0]], coords[face[1]], coords[face[2]]));
+        volumes.push(computeTriangleVolume(coords[face[0]], coords[face[1]], coords[face[2]]));
     }
 
     const finalVolume = Math.abs(volumes.reduce((a, b) => a + b, 0));

From f3f16c2302e1084c2e20d5150a69a23d6bd49c17 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Fri, 24 Feb 2023 10:28:04 +0100
Subject: [PATCH 018/154] Changed pocket details header visual

---
 frontend/client/viewer/components/draggable-dialog.tsx | 8 +++++---
 frontend/client/viewer/components/pocket.tsx           | 2 +-
 2 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/frontend/client/viewer/components/draggable-dialog.tsx b/frontend/client/viewer/components/draggable-dialog.tsx
index 288d8ac9..4912af99 100644
--- a/frontend/client/viewer/components/draggable-dialog.tsx
+++ b/frontend/client/viewer/components/draggable-dialog.tsx
@@ -18,7 +18,9 @@ function PaperComponent(props: PaperProps) {
 
 export default class DraggableDialog extends React.Component<{
   pocket: PocketData,
-  plugin: PluginUIContext
+  plugin: PluginUIContext,
+  pocketTextColor: string,
+  pocketHeaderColor: string
 }, {
   visible: boolean
 }> {
@@ -27,7 +29,7 @@ export default class DraggableDialog extends React.Component<{
     visible: false,
   };
 
-  constructor(props: {pocket: PocketData, plugin: PluginUIContext}) {
+  constructor(props: {pocket: PocketData, plugin: PluginUIContext, pocketTextColor: string, pocketHeaderColor: string}) {
     super(props);
     this.toggleDetailsVisibility = this.toggleDetailsVisibility.bind(this);
   }
@@ -67,7 +69,7 @@ export default class DraggableDialog extends React.Component<{
               width: 'fit-content',   // exactly the same size as its contents
             }}
           >
-            <DialogTitle style={{ cursor: 'move' }} id="draggable-dialog-title">
+            <DialogTitle style={{ cursor: 'move', color: this.props.pocketTextColor, backgroundColor: this.props.pocketHeaderColor }} id="draggable-dialog-title">
               Pocket {this.props.pocket.rank}
             </DialogTitle>
             <DialogContent>
diff --git a/frontend/client/viewer/components/pocket.tsx b/frontend/client/viewer/components/pocket.tsx
index 475251fe..c07c61bc 100644
--- a/frontend/client/viewer/components/pocket.tsx
+++ b/frontend/client/viewer/components/pocket.tsx
@@ -146,7 +146,7 @@ export default class Pocket extends React.Component
             <div className="container" style={{"padding": 0}}>
               <div className="row">
                 <div className="col-3">
-                  <DraggableDialog pocket={this.props.pocket} plugin={this.props.plugin}/>
+                  <DraggableDialog pocket={this.props.pocket} plugin={this.props.plugin} pocketTextColor={this.state.pocketTextColor} pocketHeaderColor={pocketColor}/>
                 </div>
                 <div className="col-3">
                   <button

From e72bea4560ba45489169167c7885d1623c6e39e7 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Fri, 24 Feb 2023 14:49:10 +0100
Subject: [PATCH 019/154] First sample backend task

---
 docker-compose.yml                 |  27 ++++-
 executor-docking/Dockerfile        |  48 ++++++++
 executor-docking/celery_docking.py |  43 +++++++
 executor-docking/requirements.txt  |   3 +
 executor-docking/run_task.py       | 173 +++++++++++++++++++++++++++++
 web-server/Dockerfile              |   3 +-
 web-server/src/api_v2.py           |  13 +++
 web-server/src/celery_client.py    |   3 +
 web-server/src/database.py         |   7 +-
 web-server/src/sample_task.py      | 164 +++++++++++++++++++++++++++
 10 files changed, 477 insertions(+), 7 deletions(-)
 create mode 100644 executor-docking/Dockerfile
 create mode 100644 executor-docking/celery_docking.py
 create mode 100644 executor-docking/requirements.txt
 create mode 100644 executor-docking/run_task.py
 create mode 100644 web-server/src/sample_task.py

diff --git a/docker-compose.yml b/docker-compose.yml
index 109c4068..ab993d8e 100644
--- a/docker-compose.yml
+++ b/docker-compose.yml
@@ -47,9 +47,11 @@ services:
         condition: service_healthy
     environment:
       CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
-      PRANKWEB_DATA: "/data/prankweb"
+      PRANKWEB_DATA_PREDICTIONS: "/data/prankweb/predictions/"
+      PRANKWEB_DATA_DOCKING: "/data/prankweb/docking/"
     volumes:
-      - predictions:/data/prankweb
+      - predictions:/data/prankweb/predictions
+      - docking:/data/prankweb/docking
   executor:
     build:
       context: ./
@@ -64,7 +66,23 @@ services:
       CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
     volumes:
       - conservation:/data/conservation
-      - predictions:/data/prankweb
+      - predictions:/data/prankweb/predictions
+      - docking:/data/prankweb/docking
+  executor-docking:
+    build:
+      context: ./
+      dockerfile: ./executor-docking/Dockerfile
+      args:
+        UID: ${UID}
+        GID: ${GID}
+    environment:
+      CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
+    restart: unless-stopped
+    volumes:
+      - docking:/data/prankweb/docking
+    depends_on:
+      rabbitmq:
+        condition: service_healthy
   prometheus:
     build:
       context: ./
@@ -90,3 +108,6 @@ volumes:
   services:
     external: True
     name: prankweb_services
+  docking:
+    external: True
+    name: prankweb_docking
\ No newline at end of file
diff --git a/executor-docking/Dockerfile b/executor-docking/Dockerfile
new file mode 100644
index 00000000..37c46c24
--- /dev/null
+++ b/executor-docking/Dockerfile
@@ -0,0 +1,48 @@
+#
+# executor
+#
+
+FROM debian:bookworm-20230208
+
+ARG CELERY_BROKER_URL="amqp://user-develop:develop@localhost:5672"
+
+RUN apt-get update \
+ && apt-get -y --no-install-recommends install \
+ wget curl \
+ python3 python3-pip \
+ openjdk-17-jre-headless \
+ libgomp1 vim \
+ python3-venv
+
+ARG UID=5988
+ARG GID=5988
+
+ENV VIRTUAL_ENV=/opt/venv
+RUN python3 -m venv $VIRTUAL_ENV
+ENV PATH="$VIRTUAL_ENV/bin:$PATH"
+
+RUN groupadd --gid ${GID} user \
+ && useradd --uid ${UID} --gid ${GID} user
+
+# Since WORKDIR created with current user (root) we precreate the folders.
+RUN mkdir /data \
+ && mkdir /data/prankweb && chown user:user /data/prankweb \
+ && mkdir /opt/executor-docking && chown user:user /opt/executor-docking 
+
+#
+# prankweb executor-docking
+WORKDIR /opt/executor-docking
+COPY --chown=user:user ./executor-docking/requirements.txt ./
+
+RUN pip3 install -r requirements.txt
+
+COPY --chown=user:user ./executor-docking/ ./
+RUN chmod a+x ./run_task.py
+
+#
+# environment
+WORKDIR /opt/executor-docking
+
+USER ${UID}:${GID}
+
+CMD ["celery", "--app=celery_docking", "worker", "--concurrency=4", "--hostname=executor-docking-p2rank"]
diff --git a/executor-docking/celery_docking.py b/executor-docking/celery_docking.py
new file mode 100644
index 00000000..97b449bd
--- /dev/null
+++ b/executor-docking/celery_docking.py
@@ -0,0 +1,43 @@
+#!/usr/bin/env python3
+import os
+import celery.signals
+import run_task
+
+prankweb = celery.Celery("prankweb")
+
+if "CELERY_BROKER_URL" in os.environ:
+    prankweb.conf.update({
+        "broker_url":
+            os.environ["CELERY_BROKER_URL"]
+    })
+elif "CELERY_BROKER_PATH" in os.environ:
+    prankweb.conf.update({
+        "broker_url": "filesystem://",
+        "broker_transport_options": {
+            "data_folder_in":
+                os.environ["CELERY_BROKER_PATH"] + "/queue/",
+            "data_folder_out":
+                os.environ["CELERY_BROKER_PATH"] + "/queue/",
+            "data_folder_processed":
+                os.environ["CELERY_BROKER_PATH"] + "/processed/"
+        },
+    })
+
+
+@celery.signals.setup_logging.connect
+def setup_celery_logging(**kwargs):
+    # We do nothing here to disable logging.
+    ...
+
+
+# https://github.com/celery/celery/issues/2509
+prankweb.log.setup()
+
+
+@prankweb.task(name="sample_task")
+def celery_run_sample_task(directory: str):
+    print(directory)
+    if os.path.isdir(directory):
+        run_task.execute_directory_task(directory, keep_working=False)
+    else:
+        print(f"Given directory does not exist {directory}")
diff --git a/executor-docking/requirements.txt b/executor-docking/requirements.txt
new file mode 100644
index 00000000..f80062c8
--- /dev/null
+++ b/executor-docking/requirements.txt
@@ -0,0 +1,3 @@
+celery==5.2.1
+requests==2.24.0
+eventlet==0.33.0
diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
new file mode 100644
index 00000000..d554f3a2
--- /dev/null
+++ b/executor-docking/run_task.py
@@ -0,0 +1,173 @@
+#!/usr/bin/env python3
+#
+# Run p2rank task.
+#
+import os
+import sys
+import datetime
+import logging
+import typing
+import enum
+
+class Status(enum.Enum):
+    QUEUED = "queued"
+    RUNNING = "running"
+    FAILED = "failed"
+    SUCCESSFUL = "successful"
+
+
+logging.getLogger().setLevel(logging.DEBUG)
+logger = logging.getLogger("prankweb")
+
+
+"""
+def main():
+    arguments = _read_arguments()
+    directory = arguments["directory"]
+    if not os.path.exists(directory) or not os.path.isdir(directory):
+        return
+    execute_directory_task(
+        directory,
+        arguments["keep_working"],
+        arguments["lazy_execution"],
+        arguments["stdout"])
+"""
+
+def main():
+    pass
+
+def execute_directory_task(
+        directory: str,
+        keep_working: bool = False,
+        lazy_execution: bool = False,
+        stdout: bool = False):
+    log_file = os.path.join(directory, "logTest")
+    with open(log_file, "w", encoding="utf-8") as stream:
+        if stdout:
+            stream = sys.stdout
+        handler = _create_log_handler(stream)
+        logging.getLogger().addHandler(handler)
+        try:
+            stream.write(f"Starting task at {datetime.datetime.now()}")
+            #_execute_directory_task(directory, stream, keep_working, lazy_execution)
+        finally:
+            handler.flush()
+            logging.getLogger().removeHandler(handler)
+            stream.flush()
+
+
+def _create_log_handler(stream: typing.TextIO):
+    handler = logging.StreamHandler(stream)
+    handler.setLevel(logging.DEBUG)
+    formatter = logging.Formatter(
+        "%(asctime)s [%(levelname)s] : %(message)s",
+        "%Y-%m-%dT%H:%M:%S")
+    handler.setFormatter(formatter)
+    return handler
+
+"""
+def _execute_directory_task(
+        directory: str, stream,
+        keep_working: bool, lazy_execution: bool):
+    status_file = os.path.join(directory, "info.json")
+    status = _load_json(status_file)
+
+    # We can check here if the task is running but, we assume that
+    # should we run given task it is regardless of the initial state.
+
+    status["status"] = Status.RUNNING.value
+    _save_status_file(status_file, status)
+
+    configuration = _load_json(
+        os.path.join(directory, "input", "configuration.json"))
+
+    this_directory = os.path.dirname(os.path.realpath(__file__))
+
+    execution = Execution(
+        p2rank=os.path.join(this_directory, "p2rank.sh"),
+        java_tools=os.environ.get("JAVA_TOOLS_CMD", None),
+        working_directory=os.path.join(directory, "working"),
+        output_directory=os.path.join(directory, "public"),
+        output_type=OutputType.PRANKWEB,
+        stdout=stream,
+        stderr=stream,
+        p2rank_configuration=configuration.get("p2rank_configuration", None),
+        structure_code=configuration.get("structure_code", None),
+        structure_file=_structure_path(directory, configuration),
+        structure_uniprot=configuration.get("structure_uniprot", None),
+        structure_sealed=configuration.get("structure_sealed", False),
+        chains=configuration.get("chains", []),
+        conservation=_conservation_type(configuration),
+        lazy_execution=lazy_execution
+    )
+    try:
+        result = execute(execution)
+        status["status"] = Status.SUCCESSFUL.value
+        status["metadata"] = {
+            **status.get("metadata", {}),
+            "predictionName": _output_name(execution),
+            "structureName": result.output_structure_file,
+        }
+    except subprocess.CalledProcessError:
+        status["status"] = Status.FAILED.value
+        logger.exception("External process failed.")
+    except:
+        status["status"] = Status.FAILED.value
+        logger.exception("Execution failed.")
+
+    _save_status_file(status_file, status)
+
+    if not keep_working:
+        shutil.rmtree(os.path.join(directory, "working"))
+
+
+def _load_json(path: str):
+    with open(path, encoding="utf-8") as stream:
+        return json.load(stream)
+
+
+def _save_status_file(path: str, status: any):
+    now = datetime.datetime.today()
+    status["lastChange"] = now.strftime('%Y-%m-%dT%H:%M:%S')
+    _save_json(path, status)
+
+
+def _save_json(path: str, content: any):
+    path_swp = path + ".swp"
+    with open(path_swp, "w", encoding="utf-8") as stream:
+        json.dump(content, stream, ensure_ascii=True)
+    os.replace(path_swp, path)
+
+
+def _structure_path(directory: str, configuration):
+    structure_file = configuration.get("structure_file", None)
+    if not structure_file:
+        return None
+    return os.path.join(directory, "input", structure_file)
+
+
+def _conservation_type(configuration):
+    if "conservation" not in configuration:
+        return ConservationType.NONE
+    name = configuration["conservation"]
+    for conservationType in ConservationType:
+        if conservationType.value == name:
+            return conservationType
+    return ConservationType.NONE
+
+
+def _output_name(execution: Execution):
+    if execution.structure_file:
+        file = execution.structure_file
+        return file[file.rindex("/") + 1:file.rindex(".")]
+    elif execution.structure_code:
+        suffix = ("_" + ",".join(execution.chains)) if execution.chains else ""
+        return execution.structure_code + suffix
+    elif execution.structure_uniprot:
+        return execution.structure_uniprot
+    else:
+        return "prediction-without-name"
+"""
+
+if __name__ == "__main__":
+    main()
diff --git a/web-server/Dockerfile b/web-server/Dockerfile
index 7771d22a..d2f271a6 100644
--- a/web-server/Dockerfile
+++ b/web-server/Dockerfile
@@ -6,7 +6,8 @@ ARG GID=5988
 ENV PYTHONDONTWRITEBYTECODE=1
 ENV PYTHONUNBUFFERED=1
 
-ENV PRANKWEB_DATA="/data/database"
+ENV PRANKWEB_DATA_PREDICTIONS="/data/prankweb/"
+ENV PRANKWEB_DATA_DOCKING="/data/prankweb/"
 
 RUN apt-get update \
  && apt-get -y --no-install-recommends install \
diff --git a/web-server/src/api_v2.py b/web-server/src/api_v2.py
index 9731c417..2041d9ba 100644
--- a/web-server/src/api_v2.py
+++ b/web-server/src/api_v2.py
@@ -4,6 +4,8 @@
 from .database_v2 import register_database_v2
 from .database_v3 import register_database_v3
 
+from .sample_task import SampleTask
+
 api_v2 = Blueprint("api_v2", __name__)
 
 databases = {
@@ -58,3 +60,14 @@ def route_get_file(database_name: str, prediction_name: str, file_name: str):
     if database is None:
         return "", 404
     return database.get_file(prediction_name.upper(), file_name)
+
+
+@api_v2.route(
+    "/sample/<database_name>/<prediction_name>/post",
+    methods=["GET"]
+)
+def route_post_sample_file(database_name: str, prediction_name: str):
+    #return flask.response.jsonify({"status": "ok"})
+    st = SampleTask()
+    response = st.get_sample_task_file(prediction_name.upper())
+    return response
\ No newline at end of file
diff --git a/web-server/src/celery_client.py b/web-server/src/celery_client.py
index 5fa147d7..346351c5 100644
--- a/web-server/src/celery_client.py
+++ b/web-server/src/celery_client.py
@@ -24,3 +24,6 @@
 
 def submit_directory_for_execution(directory):
     prankweb.send_task("prediction", args=[directory])
+
+def submit_directory_for_sample_task(directory):
+    prankweb.send_task("sample_task", args=[directory])
diff --git a/web-server/src/database.py b/web-server/src/database.py
index 531dc69e..63d31939 100644
--- a/web-server/src/database.py
+++ b/web-server/src/database.py
@@ -118,8 +118,9 @@ def _get_database_directory():
 
 
 def get_database_directory() -> str:
-    return os.environ.get(
-        "PRANKWEB_DATA",
+    dc = os.environ.get(
+        "PRANKWEB_DATA_PREDICTIONS",
         # For local development.
         os.path.join(os.path.dirname(os.path.realpath(__file__)),
-                     "..", "..", "data", "predictions"))
+                    "..", "..", "..", "data", "predictions"))
+    return dc
diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
new file mode 100644
index 00000000..cad50a27
--- /dev/null
+++ b/web-server/src/sample_task.py
@@ -0,0 +1,164 @@
+import os
+import flask
+import time
+import json
+import datetime
+import dataclasses
+import typing
+import re
+
+from .celery_client import submit_directory_for_sample_task
+
+extensions = {
+    ".json": "application/json",
+    ".csv": "text/csv",
+    ".zip": "application/zip",
+}
+
+@dataclasses.dataclass
+class Prediction:
+    # Directory with given prediction task.
+    directory: str
+    # User identifier of given task.
+    identifier: str
+    # Name of a database.
+    database: str
+    # Name of a conservation to compute.
+    conservation: str
+    # If true structure is not modified before predictions.
+    structure_sealed: bool
+    # Configuration file for p2rank.
+    p2rank_configuration: str
+    # Additional metadata to save to info file.
+    metadata: typing.Dict
+    # Identification of experimental structure.
+    structure_code: typing.Optional[str] = None
+    # File with user provided structure.
+    structure_file: typing.Optional[str] = None
+    # Identification of predicted structure.
+    uniprot_code: typing.Optional[str] = None
+    # Restriction to given chains.
+    chains: typing.Optional[list[str]] = None
+
+class SampleTask:
+    
+    def __init__(self):
+        super().__init__()
+        self.root = os.path.join(
+            self._get_sample_task_directory(),
+            "v3")
+
+    def name(self) -> str:
+        return "v3"
+
+    def get_sample_task_file(self, identifier: str):
+
+        directory = self._get_directory(identifier)
+        if directory is None:
+            return "", 404
+        if os.path.exists(directory):
+            return self._response_file(directory, "info.json")
+        prediction = Prediction(
+            directory=directory,
+            identifier=identifier,
+            database=self.name(),
+            structure_sealed=True,
+            p2rank_configuration="alphafold",
+            uniprot_code=identifier,
+            conservation="none",
+            metadata={
+                "predictedStructure": True
+            },
+        )
+        return _create_sample_task_file(prediction)
+    
+    def _get_directory(self, identifier: str) -> typing.Optional[str]:
+        """Return directory for task with given identifier."""
+        if not re.match("[_,\w]+", identifier):
+            return None
+        directory = identifier[1:3]
+        return os.path.join(self.root, directory, identifier)
+    
+    def _response_file(self, directory: str, file_name: str, mimetype=None):
+        if mimetype is None:
+            mimetype = self._mime_type(file_name)
+        return flask.send_from_directory(directory, file_name, mimetype=mimetype)
+
+    def _get_sample_task_directory(self) -> str:
+        dc = os.environ.get(
+            "PRANKWEB_DATA_DOCKING",
+            # For local development.
+            os.path.join(os.path.dirname(os.path.realpath(__file__)),
+                        "..", "..", "..", "data", "docking"))
+        return dc
+    
+    @staticmethod
+    def _mime_type(file_name: str) -> str:
+        """Detect file mime type."""
+        ext = file_name[file_name.rindex("."):]
+        return extensions.get(ext, "text/plain")
+
+def _info_file(prediction: Prediction) -> str:
+    return os.path.join(prediction.directory, "info.json")
+
+def _prepare_prediction_directory(prediction: Prediction):
+    """Initialize content of a directory for given task."""
+    info = _create_info_file(prediction)
+    _save_json(_info_file(prediction), info)
+    input_directory = os.path.join(prediction.directory, "input")
+    os.makedirs(input_directory, exist_ok=True)
+    _save_json(
+        os.path.join(input_directory, "configuration.json"),
+        {
+            "p2rank_configuration": prediction.p2rank_configuration,
+            "structure_file": prediction.structure_file,
+            "structure_code": prediction.structure_code,
+            "structure_sealed": prediction.structure_sealed,
+            "structure_uniprot": prediction.uniprot_code,
+            "conservation": prediction.conservation,
+            "chains": prediction.chains,
+        })
+    return info
+
+def _save_json(path: str, content):
+    with open(path, "w", encoding="utf-8") as stream:
+        json.dump(content, stream, ensure_ascii=True)
+
+
+def _create_info_file(prediction: Prediction):
+    now = datetime.datetime.today().strftime("%Y-%m-%dT%H:%M:%S")
+    return {
+        "id": prediction.identifier,
+        "database": prediction.database,
+        "created": now,
+        "lastChange": now,
+        "status": "queued",
+        "metadata": prediction.metadata,
+    }
+
+def _create_sample_task_file(prediction: Prediction, force=False):
+    try:
+        os.makedirs(prediction.directory, exist_ok=True)
+    except OSError:
+        if not force:
+            return _prediction_can_not_be_created(prediction)
+    info = _prepare_prediction_directory(prediction)
+    submit_directory_for_sample_task(prediction.directory)
+    return flask.make_response(flask.jsonify(info), 201)
+
+def _prediction_can_not_be_created(prediction: Prediction):
+    # Not the best, but it is possible that someone else created
+    # the task before us, so we wait some time, so they can finish the
+    # initialization.
+    time.sleep(1)
+    if os.path.isdir(prediction.directory) and \
+            os.path.isfile(_info_file(prediction)):
+        # Somebody else created the task.
+        return flask.send_from_directory(
+            prediction.directory, "info.json",
+            mimetype="application/json")
+    else:
+        return "", 500
+    
+if __name__ == "__main__":
+    pass
\ No newline at end of file

From d10203453df8b1c5ed12c0b24c84c056f1fab329 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 25 Feb 2023 22:01:18 +0100
Subject: [PATCH 020/154] Fixed celery dispatch

---
 executor-docking/Dockerfile        |  2 +-
 executor-docking/celery_docking.py |  3 +-
 executor-docking/run_task.py       | 73 ++++++++++++++++++------------
 executor/Dockerfile                |  2 +-
 web-server/src/celery_client.py    |  7 +++
 5 files changed, 53 insertions(+), 34 deletions(-)

diff --git a/executor-docking/Dockerfile b/executor-docking/Dockerfile
index 37c46c24..be69c747 100644
--- a/executor-docking/Dockerfile
+++ b/executor-docking/Dockerfile
@@ -45,4 +45,4 @@ WORKDIR /opt/executor-docking
 
 USER ${UID}:${GID}
 
-CMD ["celery", "--app=celery_docking", "worker", "--concurrency=4", "--hostname=executor-docking-p2rank"]
+CMD ["celery", "--app=celery_docking", "worker", "--queues=docking", "--concurrency=4", "--hostname=executor-docking-p2rank"]
diff --git a/executor-docking/celery_docking.py b/executor-docking/celery_docking.py
index 97b449bd..541081f6 100644
--- a/executor-docking/celery_docking.py
+++ b/executor-docking/celery_docking.py
@@ -33,11 +33,10 @@ def setup_celery_logging(**kwargs):
 # https://github.com/celery/celery/issues/2509
 prankweb.log.setup()
 
-
 @prankweb.task(name="sample_task")
 def celery_run_sample_task(directory: str):
     print(directory)
     if os.path.isdir(directory):
-        run_task.execute_directory_task(directory, keep_working=False)
+        run_task.execute_directory_task(directory)
     else:
         print(f"Given directory does not exist {directory}")
diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
index d554f3a2..849b4942 100644
--- a/executor-docking/run_task.py
+++ b/executor-docking/run_task.py
@@ -8,6 +8,8 @@
 import logging
 import typing
 import enum
+import json
+import time
 
 class Status(enum.Enum):
     QUEUED = "queued"
@@ -15,11 +17,6 @@ class Status(enum.Enum):
     FAILED = "failed"
     SUCCESSFUL = "successful"
 
-
-logging.getLogger().setLevel(logging.DEBUG)
-logger = logging.getLogger("prankweb")
-
-
 """
 def main():
     arguments = _read_arguments()
@@ -36,35 +33,55 @@ def main():
 def main():
     pass
 
-def execute_directory_task(
-        directory: str,
-        keep_working: bool = False,
-        lazy_execution: bool = False,
-        stdout: bool = False):
+def _load_json(path: str):
+    with open(path, encoding="utf-8") as stream:
+        return json.load(stream)
+
+def _save_status_file(path: str, status: any):
+    now = datetime.datetime.today()
+    status["lastChange"] = now.strftime('%Y-%m-%dT%H:%M:%S')
+    _save_json(path, status)
+
+
+def _save_json(path: str, content: any):
+    path_swp = path + ".swp"
+    with open(path_swp, "w", encoding="utf-8") as stream:
+        json.dump(content, stream, ensure_ascii=True)
+    os.replace(path_swp, path)
+
+def execute_directory_task(directory: str):
+    #the directory is in the format docking\v3\SR\2SRC
+    time.sleep(1)
+    """
+    log_file2 = os.path.join(directory, "logTest3")
+    #pred_path = os.path.join(str.replace(directory, "docking", "predictions"), "public", "prediction.json")
+
+    with open(log_file2, "w", encoding="utf-8") as stream:
+        try:
+            stream.write(f"Starting task at {datetime.datetime.now()}")
+            stream.write(f"Directory: {directory}\n")
+        finally:
+            stream.flush()
+
+    #prediction = _load_json(pred_path)
+    """
+    
+    #status_file = os.path.join(directory, "info.json")
+    #status = _load_json(status_file)
+
+    #status["status"] = Status.RUNNING.value
+    #_save_status_file(status_file, status)
+
     log_file = os.path.join(directory, "logTest")
     with open(log_file, "w", encoding="utf-8") as stream:
-        if stdout:
-            stream = sys.stdout
-        handler = _create_log_handler(stream)
-        logging.getLogger().addHandler(handler)
         try:
             stream.write(f"Starting task at {datetime.datetime.now()}")
+            stream.write(f"Directory: {directory}")
+            #stream.write(f"Prediction: {prediction}")
             #_execute_directory_task(directory, stream, keep_working, lazy_execution)
         finally:
-            handler.flush()
-            logging.getLogger().removeHandler(handler)
             stream.flush()
 
-
-def _create_log_handler(stream: typing.TextIO):
-    handler = logging.StreamHandler(stream)
-    handler.setLevel(logging.DEBUG)
-    formatter = logging.Formatter(
-        "%(asctime)s [%(levelname)s] : %(message)s",
-        "%Y-%m-%dT%H:%M:%S")
-    handler.setFormatter(formatter)
-    return handler
-
 """
 def _execute_directory_task(
         directory: str, stream,
@@ -121,10 +138,6 @@ def _execute_directory_task(
         shutil.rmtree(os.path.join(directory, "working"))
 
 
-def _load_json(path: str):
-    with open(path, encoding="utf-8") as stream:
-        return json.load(stream)
-
 
 def _save_status_file(path: str, status: any):
     now = datetime.datetime.today()
diff --git a/executor/Dockerfile b/executor/Dockerfile
index 6b03a36f..3b5d57e9 100644
--- a/executor/Dockerfile
+++ b/executor/Dockerfile
@@ -198,4 +198,4 @@ WORKDIR /opt/executor
 
 USER ${UID}:${GID}
 
-CMD ["celery", "--app=celery_p2rank", "worker", "--concurrency=4", "--hostname=executor-p2rank"]
+CMD ["celery", "--app=celery_p2rank", "worker", "--queues=p2rank" ,"--concurrency=4", "--hostname=executor-p2rank"]
diff --git a/web-server/src/celery_client.py b/web-server/src/celery_client.py
index 346351c5..d7d6bc20 100644
--- a/web-server/src/celery_client.py
+++ b/web-server/src/celery_client.py
@@ -3,6 +3,13 @@
 
 prankweb = celery.Celery("prankweb")
 
+prankweb.conf.update({
+    "task_routes": {
+        'prediction': 'p2rank',
+        'sample_task': 'docking',
+    }
+})
+
 if "CELERY_BROKER_URL" in os.environ:
     prankweb.conf.update({
         "broker_url":

From 5be5682634ee99487b258be1ef508dc537b75ea4 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 26 Feb 2023 00:36:02 +0100
Subject: [PATCH 021/154] Backend sample task to count residues in pockets

---
 docker-compose.yml            |   1 +
 executor-docking/run_task.py  | 177 ++++++++--------------------------
 web-server/src/sample_task.py |  95 +++++-------------
 3 files changed, 64 insertions(+), 209 deletions(-)

diff --git a/docker-compose.yml b/docker-compose.yml
index ab993d8e..5e549a47 100644
--- a/docker-compose.yml
+++ b/docker-compose.yml
@@ -80,6 +80,7 @@ services:
     restart: unless-stopped
     volumes:
       - docking:/data/prankweb/docking
+      - predictions:/data/prankweb/predictions
     depends_on:
       rabbitmq:
         condition: service_healthy
diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
index 849b4942..5599c84a 100644
--- a/executor-docking/run_task.py
+++ b/executor-docking/run_task.py
@@ -1,15 +1,12 @@
 #!/usr/bin/env python3
 #
-# Run p2rank task.
+# Run a sample task.
 #
 import os
 import sys
 import datetime
-import logging
-import typing
 import enum
 import json
-import time
 
 class Status(enum.Enum):
     QUEUED = "queued"
@@ -17,22 +14,6 @@ class Status(enum.Enum):
     FAILED = "failed"
     SUCCESSFUL = "successful"
 
-"""
-def main():
-    arguments = _read_arguments()
-    directory = arguments["directory"]
-    if not os.path.exists(directory) or not os.path.isdir(directory):
-        return
-    execute_directory_task(
-        directory,
-        arguments["keep_working"],
-        arguments["lazy_execution"],
-        arguments["stdout"])
-"""
-
-def main():
-    pass
-
 def _load_json(path: str):
     with open(path, encoding="utf-8") as stream:
         return json.load(stream)
@@ -50,137 +31,57 @@ def _save_json(path: str, content: any):
     os.replace(path_swp, path)
 
 def execute_directory_task(directory: str):
-    #the directory is in the format docking\v3\SR\2SRC
-    time.sleep(1)
-    """
-    log_file2 = os.path.join(directory, "logTest3")
-    #pred_path = os.path.join(str.replace(directory, "docking", "predictions"), "public", "prediction.json")
+    #print(os.listdir(os.path.join(directory, "..", "..", "..", "..")))
+    if not os.path.exists(directory) or not os.path.isdir(directory):
+        return
+    #first update the status file
+    status_file = os.path.join(directory, "info.json")
+    status = _load_json(status_file)
+
+    status["status"] = Status.RUNNING.value
+    _save_status_file(status_file, status)
+
+    #then load the prediction file
+    pred_path = os.path.join(str.replace(directory, "docking", "predictions"), "public", "prediction.json")
+    prediction = _load_json(pred_path)
+
+    #parse the prediction file and do some calculations
+    obj = []
+    for pocket in prediction["pockets"]:
+        obj.append({
+            "rank": pocket["rank"],
+            "count": len(pocket["residues"])
+        })
+    
+    final_obj = json.dumps(obj)
+
+    #save the result file
+    os.makedirs(os.path.join(directory, "public"), exist_ok=True)
+    result_file = os.path.join(directory, "public", "result.json")
 
-    with open(log_file2, "w", encoding="utf-8") as stream:
+    with open(result_file, "w", encoding="utf-8") as stream:
         try:
-            stream.write(f"Starting task at {datetime.datetime.now()}")
-            stream.write(f"Directory: {directory}\n")
+            stream.write(final_obj)
         finally:
             stream.flush()
-
-    #prediction = _load_json(pred_path)
-    """
     
-    #status_file = os.path.join(directory, "info.json")
-    #status = _load_json(status_file)
-
-    #status["status"] = Status.RUNNING.value
-    #_save_status_file(status_file, status)
+    #update the status file
+    status["status"] = Status.SUCCESSFUL.value
+    _save_status_file(status_file, status)
 
+    """
     log_file = os.path.join(directory, "logTest")
     with open(log_file, "w", encoding="utf-8") as stream:
         try:
             stream.write(f"Starting task at {datetime.datetime.now()}")
             stream.write(f"Directory: {directory}")
-            #stream.write(f"Prediction: {prediction}")
-            #_execute_directory_task(directory, stream, keep_working, lazy_execution)
+            stream.write(f"Prediction: {prediction}")
         finally:
             stream.flush()
+    """
 
-"""
-def _execute_directory_task(
-        directory: str, stream,
-        keep_working: bool, lazy_execution: bool):
-    status_file = os.path.join(directory, "info.json")
-    status = _load_json(status_file)
-
-    # We can check here if the task is running but, we assume that
-    # should we run given task it is regardless of the initial state.
-
-    status["status"] = Status.RUNNING.value
-    _save_status_file(status_file, status)
-
-    configuration = _load_json(
-        os.path.join(directory, "input", "configuration.json"))
-
-    this_directory = os.path.dirname(os.path.realpath(__file__))
-
-    execution = Execution(
-        p2rank=os.path.join(this_directory, "p2rank.sh"),
-        java_tools=os.environ.get("JAVA_TOOLS_CMD", None),
-        working_directory=os.path.join(directory, "working"),
-        output_directory=os.path.join(directory, "public"),
-        output_type=OutputType.PRANKWEB,
-        stdout=stream,
-        stderr=stream,
-        p2rank_configuration=configuration.get("p2rank_configuration", None),
-        structure_code=configuration.get("structure_code", None),
-        structure_file=_structure_path(directory, configuration),
-        structure_uniprot=configuration.get("structure_uniprot", None),
-        structure_sealed=configuration.get("structure_sealed", False),
-        chains=configuration.get("chains", []),
-        conservation=_conservation_type(configuration),
-        lazy_execution=lazy_execution
-    )
-    try:
-        result = execute(execution)
-        status["status"] = Status.SUCCESSFUL.value
-        status["metadata"] = {
-            **status.get("metadata", {}),
-            "predictionName": _output_name(execution),
-            "structureName": result.output_structure_file,
-        }
-    except subprocess.CalledProcessError:
-        status["status"] = Status.FAILED.value
-        logger.exception("External process failed.")
-    except:
-        status["status"] = Status.FAILED.value
-        logger.exception("Execution failed.")
-
-    _save_status_file(status_file, status)
-
-    if not keep_working:
-        shutil.rmtree(os.path.join(directory, "working"))
-
-
-
-def _save_status_file(path: str, status: any):
-    now = datetime.datetime.today()
-    status["lastChange"] = now.strftime('%Y-%m-%dT%H:%M:%S')
-    _save_json(path, status)
-
-
-def _save_json(path: str, content: any):
-    path_swp = path + ".swp"
-    with open(path_swp, "w", encoding="utf-8") as stream:
-        json.dump(content, stream, ensure_ascii=True)
-    os.replace(path_swp, path)
-
-
-def _structure_path(directory: str, configuration):
-    structure_file = configuration.get("structure_file", None)
-    if not structure_file:
-        return None
-    return os.path.join(directory, "input", structure_file)
-
-
-def _conservation_type(configuration):
-    if "conservation" not in configuration:
-        return ConservationType.NONE
-    name = configuration["conservation"]
-    for conservationType in ConservationType:
-        if conservationType.value == name:
-            return conservationType
-    return ConservationType.NONE
-
-
-def _output_name(execution: Execution):
-    if execution.structure_file:
-        file = execution.structure_file
-        return file[file.rindex("/") + 1:file.rindex(".")]
-    elif execution.structure_code:
-        suffix = ("_" + ",".join(execution.chains)) if execution.chains else ""
-        return execution.structure_code + suffix
-    elif execution.structure_uniprot:
-        return execution.structure_uniprot
-    else:
-        return "prediction-without-name"
-"""
+def main(arguments):
+    pass
 
 if __name__ == "__main__":
-    main()
+    main(sys.argv[1:])
diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index cad50a27..06825f43 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -16,61 +16,30 @@
 }
 
 @dataclasses.dataclass
-class Prediction:
-    # Directory with given prediction task.
+class TaskInfo:
+    # Directory with given task.
     directory: str
     # User identifier of given task.
     identifier: str
-    # Name of a database.
-    database: str
-    # Name of a conservation to compute.
-    conservation: str
-    # If true structure is not modified before predictions.
-    structure_sealed: bool
-    # Configuration file for p2rank.
-    p2rank_configuration: str
-    # Additional metadata to save to info file.
-    metadata: typing.Dict
-    # Identification of experimental structure.
-    structure_code: typing.Optional[str] = None
-    # File with user provided structure.
-    structure_file: typing.Optional[str] = None
-    # Identification of predicted structure.
-    uniprot_code: typing.Optional[str] = None
-    # Restriction to given chains.
-    chains: typing.Optional[list[str]] = None
 
 class SampleTask:
     
     def __init__(self):
-        super().__init__()
-        self.root = os.path.join(
-            self._get_sample_task_directory(),
-            "v3")
+        self.root = os.path.join(self._get_sample_task_directory(), self.name())
 
     def name(self) -> str:
         return "v3"
 
     def get_sample_task_file(self, identifier: str):
-
         directory = self._get_directory(identifier)
         if directory is None:
             return "", 404
         if os.path.exists(directory):
             return self._response_file(directory, "info.json")
-        prediction = Prediction(
-            directory=directory,
-            identifier=identifier,
-            database=self.name(),
-            structure_sealed=True,
-            p2rank_configuration="alphafold",
-            uniprot_code=identifier,
-            conservation="none",
-            metadata={
-                "predictedStructure": True
-            },
-        )
-        return _create_sample_task_file(prediction)
+        
+        taskinfo = TaskInfo(directory=directory, identifier=identifier)
+
+        return _create_sample_task_file(taskinfo)
     
     def _get_directory(self, identifier: str) -> typing.Optional[str]:
         """Return directory for task with given identifier."""
@@ -98,64 +67,48 @@ def _mime_type(file_name: str) -> str:
         ext = file_name[file_name.rindex("."):]
         return extensions.get(ext, "text/plain")
 
-def _info_file(prediction: Prediction) -> str:
-    return os.path.join(prediction.directory, "info.json")
+def _info_file(taskinfo: TaskInfo) -> str:
+    return os.path.join(taskinfo.directory, "info.json")
 
-def _prepare_prediction_directory(prediction: Prediction):
+def _prepare_prediction_directory(taskinfo: TaskInfo):
     """Initialize content of a directory for given task."""
-    info = _create_info_file(prediction)
-    _save_json(_info_file(prediction), info)
-    input_directory = os.path.join(prediction.directory, "input")
-    os.makedirs(input_directory, exist_ok=True)
-    _save_json(
-        os.path.join(input_directory, "configuration.json"),
-        {
-            "p2rank_configuration": prediction.p2rank_configuration,
-            "structure_file": prediction.structure_file,
-            "structure_code": prediction.structure_code,
-            "structure_sealed": prediction.structure_sealed,
-            "structure_uniprot": prediction.uniprot_code,
-            "conservation": prediction.conservation,
-            "chains": prediction.chains,
-        })
+    info = _create_info_file(taskinfo)
+    _save_json(_info_file(taskinfo), info)
     return info
 
 def _save_json(path: str, content):
     with open(path, "w", encoding="utf-8") as stream:
         json.dump(content, stream, ensure_ascii=True)
 
-
-def _create_info_file(prediction: Prediction):
+def _create_info_file(taskinfo: TaskInfo):
     now = datetime.datetime.today().strftime("%Y-%m-%dT%H:%M:%S")
     return {
-        "id": prediction.identifier,
-        "database": prediction.database,
+        "id": taskinfo.identifier,
         "created": now,
         "lastChange": now,
-        "status": "queued",
-        "metadata": prediction.metadata,
+        "status": "queued"
     }
 
-def _create_sample_task_file(prediction: Prediction, force=False):
+def _create_sample_task_file(taskinfo: TaskInfo, force=False):
     try:
-        os.makedirs(prediction.directory, exist_ok=True)
+        os.makedirs(taskinfo.directory, exist_ok=True)
     except OSError:
         if not force:
-            return _prediction_can_not_be_created(prediction)
-    info = _prepare_prediction_directory(prediction)
-    submit_directory_for_sample_task(prediction.directory)
+            return _prediction_can_not_be_created(taskinfo)
+    info = _prepare_prediction_directory(taskinfo)
+    submit_directory_for_sample_task(taskinfo.directory)
     return flask.make_response(flask.jsonify(info), 201)
 
-def _prediction_can_not_be_created(prediction: Prediction):
+def _prediction_can_not_be_created(taskinfo: TaskInfo):
     # Not the best, but it is possible that someone else created
     # the task before us, so we wait some time, so they can finish the
     # initialization.
     time.sleep(1)
-    if os.path.isdir(prediction.directory) and \
-            os.path.isfile(_info_file(prediction)):
+    if os.path.isdir(taskinfo.directory) and \
+            os.path.isfile(_info_file(taskinfo)):
         # Somebody else created the task.
         return flask.send_from_directory(
-            prediction.directory, "info.json",
+            taskinfo.directory, "info.json",
             mimetype="application/json")
     else:
         return "", 500

From 37962bd88712ff469362e5958013ed541108db6b Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 26 Feb 2023 14:20:04 +0100
Subject: [PATCH 022/154] Working sample task for the v3 database

---
 frontend/client/custom-types.ts               |   4 +
 frontend/client/viewer/application.tsx        |   1 +
 .../viewer/components/draggable-dialog.tsx    |   6 +-
 .../viewer/components/pocket-details.tsx      |  10 +-
 .../client/viewer/components/pocket-list.tsx  |   5 +-
 .../viewer/components/pocket-server-task.tsx  | 121 ++++++++++++++++++
 frontend/client/viewer/components/pocket.tsx  |   8 +-
 web-server/src/api_v2.py                      |  12 +-
 web-server/src/sample_task.py                 |  20 ++-
 9 files changed, 175 insertions(+), 12 deletions(-)
 create mode 100644 frontend/client/viewer/components/pocket-server-task.tsx

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 3679dbeb..cecce9a9 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -219,4 +219,8 @@ export interface Point3D {
     x: number;
     y: number;
     z: number;
+}
+
+export enum ServerTaskType {
+    Sample = 0
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 1e40b3f6..a2fff1f7 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -228,6 +228,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             focusPocket={this.onFocusPocket}
             highlightPocket={this.onHighlightPocket}
             plugin={this.props.molstarPlugin}
+            prediction={this.props.predictionInfo}
           />
         </div>
       );
diff --git a/frontend/client/viewer/components/draggable-dialog.tsx b/frontend/client/viewer/components/draggable-dialog.tsx
index 4912af99..401c05ce 100644
--- a/frontend/client/viewer/components/draggable-dialog.tsx
+++ b/frontend/client/viewer/components/draggable-dialog.tsx
@@ -10,6 +10,7 @@ import Draggable from 'react-draggable';
 import { PocketData } from "../../custom-types";
 import PocketDetails from "./pocket-details";
 import { PluginUIContext } from 'molstar/lib/mol-plugin-ui/context';
+import { PredictionInfo } from '../../prankweb-api';
 
 function PaperComponent(props: PaperProps) {
   return (<Paper {...props} style={{ margin: 0, maxHeight: '100%' }} />
@@ -19,6 +20,7 @@ function PaperComponent(props: PaperProps) {
 export default class DraggableDialog extends React.Component<{
   pocket: PocketData,
   plugin: PluginUIContext,
+  prediction: PredictionInfo,
   pocketTextColor: string,
   pocketHeaderColor: string
 }, {
@@ -29,7 +31,7 @@ export default class DraggableDialog extends React.Component<{
     visible: false,
   };
 
-  constructor(props: {pocket: PocketData, plugin: PluginUIContext, pocketTextColor: string, pocketHeaderColor: string}) {
+  constructor(props: any) {
     super(props);
     this.toggleDetailsVisibility = this.toggleDetailsVisibility.bind(this);
   }
@@ -74,7 +76,7 @@ export default class DraggableDialog extends React.Component<{
             </DialogTitle>
             <DialogContent>
               <DialogContentText component={'div'}>
-                <PocketDetails pocket={this.props.pocket} inDialog={true} plugin={this.props.plugin}/>
+                <PocketDetails pocket={this.props.pocket} inDialog={true} plugin={this.props.plugin} prediction={this.props.prediction}/>
               </DialogContentText>
             </DialogContent>
             <DialogActions>
diff --git a/frontend/client/viewer/components/pocket-details.tsx b/frontend/client/viewer/components/pocket-details.tsx
index 7caad94a..87d4dc19 100644
--- a/frontend/client/viewer/components/pocket-details.tsx
+++ b/frontend/client/viewer/components/pocket-details.tsx
@@ -1,14 +1,17 @@
 import React from "react";
-import { ClientTaskType, PocketData } from "../../custom-types";
+import { ClientTaskType, PocketData, ServerTaskType } from "../../custom-types";
 import PocketProperty from "./pocket-property";
 import PocketClientTask from "./pocket-client-task";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
+import PocketServerTask from "./pocket-server-task";
+import { PredictionInfo } from "../../prankweb-api";
 
 export default class PocketDetails extends React.Component
     <{
         pocket: PocketData,
         inDialog: boolean,
-        plugin: PluginUIContext
+        plugin: PluginUIContext,
+        prediction: PredictionInfo
     }, {}> {
 
     constructor(props: any) {
@@ -34,7 +37,8 @@ export default class PocketDetails extends React.Component
                 {this.checkValidValue(pocket.avgAlphaFold) && <PocketProperty inDialog={this.props.inDialog} title="AlphaFold avg" data={pocket.avgAlphaFold!}/>}
                 {this.props.inDialog && <PocketProperty inDialog={this.props.inDialog} title="Residues" data={pocket.residues.join(", ")}/>}
                 {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume}/>}
-            </div>
+                {this.props.inDialog && <PocketServerTask inDialog={this.props.inDialog} title="Sample" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction}/>}
+           </div>
         );
     }
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-list.tsx b/frontend/client/viewer/components/pocket-list.tsx
index 5268b119..dbb7882d 100644
--- a/frontend/client/viewer/components/pocket-list.tsx
+++ b/frontend/client/viewer/components/pocket-list.tsx
@@ -4,6 +4,7 @@ import Pocket from "./pocket";
 
 import "./pocket-list.css";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
+import { PredictionInfo } from "../../prankweb-api";
 
 export default class PocketList extends React.Component
   <{
@@ -13,7 +14,8 @@ export default class PocketList extends React.Component
     showOnlyPocket: (index: number) => void,
     focusPocket: (index: number) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
-    plugin: PluginUIContext
+    plugin: PluginUIContext,
+    prediction: PredictionInfo
   }, {}> {
 
   render() {
@@ -47,6 +49,7 @@ export default class PocketList extends React.Component
             focusPocket={this.props.focusPocket}
             highlightPocket={this.props.highlightPocket}
             plugin={this.props.plugin}
+            prediction={this.props.prediction}
           />
         ))}
       </div>);
diff --git a/frontend/client/viewer/components/pocket-server-task.tsx b/frontend/client/viewer/components/pocket-server-task.tsx
new file mode 100644
index 00000000..9ea74571
--- /dev/null
+++ b/frontend/client/viewer/components/pocket-server-task.tsx
@@ -0,0 +1,121 @@
+import React from "react";
+import { LoadingButton } from '@mui/lab';
+import { ClientTaskType, PocketData, ServerTaskType } from '../../custom-types';
+import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
+import { PredictionInfo } from "../../prankweb-api";
+
+export default class PocketServerTask extends React.Component
+    <{
+        title: string,
+        inDialog: boolean, // not needed now. but in other cases the implementation could be potentially different.
+        pocket: PocketData,
+        plugin: PluginUIContext,
+        taskType: ServerTaskType,
+        prediction: PredictionInfo
+    }, {
+        data: any, //this may be changed to any type (the best way is to define some interface)
+        computed: boolean,
+        loading: boolean
+    }> {
+
+    constructor(props: any) {
+        super(props);
+        this.handleClick = this.handleClick.bind(this);
+        this.clickCompute = this.clickCompute.bind(this);
+        this.state = {loading: false, computed: false, data: undefined};
+    }
+
+    async clickCompute() {
+        switch(this.props.taskType) {
+            case ServerTaskType.Sample:
+                const json = await fetch(`./api/v2/sample/v3/${this.props.prediction.id}/post`).then(res => res.json()).catch(err => console.log(err));
+                //TODO: handle error in a better way
+                if(json["status"] !== "successful") {
+                    setTimeout(() => this.clickCompute(), 1000);
+                }
+                const data = await fetch(`./api/v2/sample/v3/${this.props.prediction.id}/public/result.json`).then(res => res.json()).catch(err => console.log(err));
+                /*
+                let data = {
+                    "type": ServerTaskType.Sample,
+                    "pockets": [
+                    {
+                        "rank": "1",
+                        "count": 37
+                    },
+                    {
+                        "rank": "2",
+                        "count": 14
+                    },
+                    {
+                        "rank": "3",
+                        "count": 12
+                    },
+                    {
+                        "rank": "4",
+                        "count": 11
+                    },
+                    {
+                        "rank": "5",
+                        "count": 11
+                    },
+                    {
+                        "rank": "6",
+                        "count": 13
+                    },
+                    {
+                        "rank": "7",
+                        "count": 8
+                    }
+                    ]
+                }
+                */
+                const dataWrapper = {
+                    "type": ServerTaskType.Sample,
+                    "pockets": data
+                }
+                this.setState({loading: false, computed: true, data: dataWrapper});
+                break;
+            default:
+                //will not happen
+                break;
+        }
+    }
+
+    async handleClick() {
+        if(this.state.computed) {
+            return;
+        }
+        this.setState({loading: true});
+        await this.clickCompute();
+    }
+
+    render() {
+        return (
+            <div style={{margin: "0.5rem"}}>
+                <strong>{this.props.title}:</strong>
+                {
+                    !this.state.computed &&
+                    <LoadingButton
+                        size="small"
+                        onClick={this.handleClick}
+                        loading={this.state.loading}
+                        variant="contained"
+                        style={{float: "right", marginLeft: "1rem"}}
+                    >
+                        {!this.state.computed && "Compute"}
+                        {this.state.computed && "Computed"}
+                    </LoadingButton>
+                }
+                {
+                    this.state.computed &&
+                    this.state.data!["type"] === ServerTaskType.Sample &&
+                    <span style={{float: "right", marginLeft: "1rem"}}>
+                        {this.state.data!["pockets"].filter((e: any) => e["rank"] == this.props.pocket.rank)[0]["count"]}
+                    </span>
+                    // here the data should be properly formatted based on the returned type
+                    // i.e for number arrays we could potentially add a diagram instead of just showing a number
+                }
+            </div>
+        );
+    }
+}
diff --git a/frontend/client/viewer/components/pocket.tsx b/frontend/client/viewer/components/pocket.tsx
index c07c61bc..db3a5666 100644
--- a/frontend/client/viewer/components/pocket.tsx
+++ b/frontend/client/viewer/components/pocket.tsx
@@ -5,6 +5,7 @@ import PocketDetails from "./pocket-details";
 
 import "bootstrap-icons/font/bootstrap-icons.css";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
+import { PredictionInfo } from "../../prankweb-api";
 
 export default class Pocket extends React.Component
   <{
@@ -14,7 +15,8 @@ export default class Pocket extends React.Component
     showOnlyPocket: (index: number) => void,
     focusPocket: (index: number) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
-    plugin: PluginUIContext
+    plugin: PluginUIContext,
+    prediction: PredictionInfo
   }, {
     visible: boolean,
     details: boolean,
@@ -141,12 +143,12 @@ export default class Pocket extends React.Component
               </div>
             </div>
           </div>
-          {this.state.visible && <PocketDetails pocket={pocket} inDialog={false} plugin={this.props.plugin}/>}
+          {this.state.visible && <PocketDetails pocket={pocket} inDialog={false} plugin={this.props.plugin} prediction={this.props.prediction}/>}
           {this.state.visible && <div className="card-footer" style={{"padding": "0.5rem",}}>
             <div className="container" style={{"padding": 0}}>
               <div className="row">
                 <div className="col-3">
-                  <DraggableDialog pocket={this.props.pocket} plugin={this.props.plugin} pocketTextColor={this.state.pocketTextColor} pocketHeaderColor={pocketColor}/>
+                  <DraggableDialog pocket={this.props.pocket} plugin={this.props.plugin} pocketTextColor={this.state.pocketTextColor} pocketHeaderColor={pocketColor} prediction={this.props.prediction}/>
                 </div>
                 <div className="col-3">
                   <button
diff --git a/web-server/src/api_v2.py b/web-server/src/api_v2.py
index 2041d9ba..8b9d265e 100644
--- a/web-server/src/api_v2.py
+++ b/web-server/src/api_v2.py
@@ -69,5 +69,13 @@ def route_get_file(database_name: str, prediction_name: str, file_name: str):
 def route_post_sample_file(database_name: str, prediction_name: str):
     #return flask.response.jsonify({"status": "ok"})
     st = SampleTask()
-    response = st.get_sample_task_file(prediction_name.upper())
-    return response
\ No newline at end of file
+    response = st.get_info_file(prediction_name.upper())
+    return response
+
+@api_v2.route(
+    "/sample/<database_name>/<prediction_name>/public/<file_name>",
+    methods=["GET"]
+)
+def route_get_sample_file(database_name: str, prediction_name: str, file_name: str):
+    st = SampleTask()
+    return st.get_file(prediction_name.upper(), file_name)
\ No newline at end of file
diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index 06825f43..3aee2de7 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -6,6 +6,7 @@
 import dataclasses
 import typing
 import re
+import werkzeug.utils
 
 from .celery_client import submit_directory_for_sample_task
 
@@ -29,8 +30,25 @@ def __init__(self):
 
     def name(self) -> str:
         return "v3"
+    
+    def get_file(self, identifier: str, file_name: str):
+        directory = self._get_directory(identifier)
+        if directory is None or not os.path.isdir(directory):
+            return "", 404
+        public_directory = os.path.join(directory, "public")
+        file_name = self._secure_filename(file_name)
+        file_path = os.path.join(public_directory, file_name)
+        print(file_path)
+        if os.path.isfile(file_path):
+            return self._response_file(public_directory, file_name)
+        return "", 404
+    
+    @staticmethod
+    def _secure_filename(file_name: str) -> str:
+        """Sanitize given file name."""
+        return werkzeug.utils.secure_filename(file_name)
 
-    def get_sample_task_file(self, identifier: str):
+    def get_info_file(self, identifier: str):
         directory = self._get_directory(identifier)
         if directory is None:
             return "", 404

From 4de89b77769081f430548b4e89ee8a4859b4e716 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 26 Feb 2023 14:36:07 +0100
Subject: [PATCH 023/154] Fixed sample backend task to work with various DBs

---
 frontend/client/viewer/components/pocket-server-task.tsx | 5 +++--
 web-server/src/api_v2.py                                 | 4 ++--
 web-server/src/sample_task.py                            | 8 +++-----
 3 files changed, 8 insertions(+), 9 deletions(-)

diff --git a/frontend/client/viewer/components/pocket-server-task.tsx b/frontend/client/viewer/components/pocket-server-task.tsx
index 9ea74571..558c2942 100644
--- a/frontend/client/viewer/components/pocket-server-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-task.tsx
@@ -28,12 +28,13 @@ export default class PocketServerTask extends React.Component
     async clickCompute() {
         switch(this.props.taskType) {
             case ServerTaskType.Sample:
-                const json = await fetch(`./api/v2/sample/v3/${this.props.prediction.id}/post`).then(res => res.json()).catch(err => console.log(err));
+                const json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/post`).then(res => res.json()).catch(err => console.log(err));
                 //TODO: handle error in a better way
                 if(json["status"] !== "successful") {
                     setTimeout(() => this.clickCompute(), 1000);
+                    return;
                 }
-                const data = await fetch(`./api/v2/sample/v3/${this.props.prediction.id}/public/result.json`).then(res => res.json()).catch(err => console.log(err));
+                const data = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/public/result.json`).then(res => res.json()).catch(err => console.log(err));
                 /*
                 let data = {
                     "type": ServerTaskType.Sample,
diff --git a/web-server/src/api_v2.py b/web-server/src/api_v2.py
index 8b9d265e..de8d6e47 100644
--- a/web-server/src/api_v2.py
+++ b/web-server/src/api_v2.py
@@ -68,7 +68,7 @@ def route_get_file(database_name: str, prediction_name: str, file_name: str):
 )
 def route_post_sample_file(database_name: str, prediction_name: str):
     #return flask.response.jsonify({"status": "ok"})
-    st = SampleTask()
+    st = SampleTask(database_name=database_name)
     response = st.get_info_file(prediction_name.upper())
     return response
 
@@ -77,5 +77,5 @@ def route_post_sample_file(database_name: str, prediction_name: str):
     methods=["GET"]
 )
 def route_get_sample_file(database_name: str, prediction_name: str, file_name: str):
-    st = SampleTask()
+    st = SampleTask(database_name=database_name)
     return st.get_file(prediction_name.upper(), file_name)
\ No newline at end of file
diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index 3aee2de7..0f6f48ef 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -25,12 +25,10 @@ class TaskInfo:
 
 class SampleTask:
     
-    def __init__(self):
-        self.root = os.path.join(self._get_sample_task_directory(), self.name())
+    def __init__(self, database_name: str):
+        self.name = database_name
+        self.root = os.path.join(self._get_sample_task_directory(), self.name)
 
-    def name(self) -> str:
-        return "v3"
-    
     def get_file(self, identifier: str, file_name: str):
         directory = self._get_directory(identifier)
         if directory is None or not os.path.isdir(directory):

From e305c94697de07d6514c2c1422ad8933cac5da10 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Fri, 10 Mar 2023 11:34:33 +0100
Subject: [PATCH 024/154] Moved prediction path to a separate function

---
 executor-docking/run_task.py | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
index 5599c84a..278f1dda 100644
--- a/executor-docking/run_task.py
+++ b/executor-docking/run_task.py
@@ -30,6 +30,10 @@ def _save_json(path: str, content: any):
         json.dump(content, stream, ensure_ascii=True)
     os.replace(path_swp, path)
 
+def get_prediction_path(docking_directory: str):
+    #currently assuming that the docking and predictions paths are different just by the name
+    return os.path.join(str.replace(docking_directory, "docking", "predictions"), "public", "prediction.json")
+
 def execute_directory_task(directory: str):
     #print(os.listdir(os.path.join(directory, "..", "..", "..", "..")))
     if not os.path.exists(directory) or not os.path.isdir(directory):
@@ -42,7 +46,7 @@ def execute_directory_task(directory: str):
     _save_status_file(status_file, status)
 
     #then load the prediction file
-    pred_path = os.path.join(str.replace(directory, "docking", "predictions"), "public", "prediction.json")
+    pred_path = get_prediction_path(directory)
     prediction = _load_json(pred_path)
 
     #parse the prediction file and do some calculations

From 1cb8325c41e68d6b8a4d3abacea6bc61eb852c28 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Fri, 10 Mar 2023 13:49:36 +0100
Subject: [PATCH 025/154] API changes

---
 web-server/src/api_v2.py       | 29 ++++++++++++++++++++++-------
 web-server/src/example_post.py | 13 +++++++++++++
 web-server/src/sample_task.py  | 32 +++++++++++++++++++++++++-------
 3 files changed, 60 insertions(+), 14 deletions(-)
 create mode 100644 web-server/src/example_post.py

diff --git a/web-server/src/api_v2.py b/web-server/src/api_v2.py
index de8d6e47..021a1b68 100644
--- a/web-server/src/api_v2.py
+++ b/web-server/src/api_v2.py
@@ -1,5 +1,5 @@
 import flask
-from flask import Blueprint
+from flask import Blueprint, request
 from .database_v1 import register_database_v1
 from .database_v2 import register_database_v2
 from .database_v3 import register_database_v3
@@ -64,18 +64,33 @@ def route_get_file(database_name: str, prediction_name: str, file_name: str):
 
 @api_v2.route(
     "/sample/<database_name>/<prediction_name>/post",
-    methods=["GET"]
+    methods=["POST"]
 )
 def route_post_sample_file(database_name: str, prediction_name: str):
-    #return flask.response.jsonify({"status": "ok"})
+    data = request.get_json(force=True) or {}
     st = SampleTask(database_name=database_name)
-    response = st.get_info_file(prediction_name.upper())
-    return response
+    return st.get_info_file(prediction_name.upper(), data)
 
 @api_v2.route(
     "/sample/<database_name>/<prediction_name>/public/<file_name>",
-    methods=["GET"]
+    methods=["POST"]
 )
 def route_get_sample_file(database_name: str, prediction_name: str, file_name: str):
+    # TODO: fix this so that the program looks into the info file,
+    # gets the id of the task and returns the file from the specified folder
+    data = request.get_json(force=True) or {}
+    st = SampleTask(database_name=database_name)
+
+    st.get_file(prediction_name.upper(), file_name)
+
+    return flask.jsonify(data), 200
+
+    return st.get_file(prediction_name.upper(), file_name)
+
+@api_v2.route(
+    "/sample/<database_name>/<prediction_name>/tasks",
+    methods=["GET"]
+)
+def route_get_all_sample_tasks(database_name: str, prediction_name: str):
     st = SampleTask(database_name=database_name)
-    return st.get_file(prediction_name.upper(), file_name)
\ No newline at end of file
+    return st.get_all_tasks()
\ No newline at end of file
diff --git a/web-server/src/example_post.py b/web-server/src/example_post.py
new file mode 100644
index 00000000..a2ffe455
--- /dev/null
+++ b/web-server/src/example_post.py
@@ -0,0 +1,13 @@
+import requests
+
+# POST request
+url = 'http://localhost:8020/api/v2/sample/v3/AHOJ/post'
+
+# send some data
+headers = {'Content-Type': 'multipart/form-data'}
+
+# send the request
+r = requests.post(url, headers=headers, json={"identifier": "AHOJ"})
+
+# print the response
+print(r.text)
\ No newline at end of file
diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index 0f6f48ef..4602bee6 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -22,6 +22,8 @@ class TaskInfo:
     directory: str
     # User identifier of given task.
     identifier: str
+    # Data for given task.
+    data: typing.Optional[dict]
 
 class SampleTask:
     
@@ -46,17 +48,31 @@ def _secure_filename(file_name: str) -> str:
         """Sanitize given file name."""
         return werkzeug.utils.secure_filename(file_name)
 
-    def get_info_file(self, identifier: str):
+    def get_info_file(self, identifier: str, data: dict):
         directory = self._get_directory(identifier)
         if directory is None:
             return "", 404
         if os.path.exists(directory):
+            #if the info file exists, we have to append the new info to the existing file
+            with open(os.path.join(directory, "info.json"), "r+") as f:
+                fileData = json.load(f)
+                taskinfo = TaskInfo(directory=directory, identifier=identifier, data=data)
+                taskId = len(fileData["tasks"])
+                fileData["tasks"].append(_create_info(taskinfo, taskId))
+
+                f.seek(0)
+                f.write(json.dumps(fileData))
+
             return self._response_file(directory, "info.json")
         
-        taskinfo = TaskInfo(directory=directory, identifier=identifier)
+        #else we create a new info file
+        taskinfo = TaskInfo(directory=directory, identifier=identifier, data=data)
 
         return _create_sample_task_file(taskinfo)
     
+    def get_all_tasks(self):
+        pass
+    
     def _get_directory(self, identifier: str) -> typing.Optional[str]:
         """Return directory for task with given identifier."""
         if not re.match("[_,\w]+", identifier):
@@ -88,21 +104,23 @@ def _info_file(taskinfo: TaskInfo) -> str:
 
 def _prepare_prediction_directory(taskinfo: TaskInfo):
     """Initialize content of a directory for given task."""
-    info = _create_info_file(taskinfo)
-    _save_json(_info_file(taskinfo), info)
+    info = _create_info(taskinfo, 0)
+    json_info_skeleton = {"tasks": [info], "identifier": taskinfo.identifier}
+    _save_json(_info_file(taskinfo), json_info_skeleton)
     return info
 
 def _save_json(path: str, content):
     with open(path, "w", encoding="utf-8") as stream:
         json.dump(content, stream, ensure_ascii=True)
 
-def _create_info_file(taskinfo: TaskInfo):
+def _create_info(taskinfo: TaskInfo, id: int):
     now = datetime.datetime.today().strftime("%Y-%m-%dT%H:%M:%S")
     return {
-        "id": taskinfo.identifier,
+        "id": id,
         "created": now,
         "lastChange": now,
-        "status": "queued"
+        "status": "queued",
+        "data": taskinfo.data
     }
 
 def _create_sample_task_file(taskinfo: TaskInfo, force=False):

From c5b9c6fce8fbcaecb90fcfc2d45862d1c60941f3 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Fri, 10 Mar 2023 14:37:53 +0100
Subject: [PATCH 026/154] Added input parameters to the request

---
 executor-docking/celery_docking.py |  5 ++--
 executor-docking/run_task.py       | 18 ++++++------
 web-server/src/api_v2.py           | 14 ++++------
 web-server/src/celery_client.py    |  4 +--
 web-server/src/example_post.py     |  4 +--
 web-server/src/example_post2.py    | 13 +++++++++
 web-server/src/sample_task.py      | 44 ++++++++++++++++++++++--------
 7 files changed, 65 insertions(+), 37 deletions(-)
 create mode 100644 web-server/src/example_post2.py

diff --git a/executor-docking/celery_docking.py b/executor-docking/celery_docking.py
index 541081f6..4b36ce08 100644
--- a/executor-docking/celery_docking.py
+++ b/executor-docking/celery_docking.py
@@ -34,9 +34,8 @@ def setup_celery_logging(**kwargs):
 prankweb.log.setup()
 
 @prankweb.task(name="sample_task")
-def celery_run_sample_task(directory: str):
-    print(directory)
+def celery_run_sample_task(directory: str, taskId):
     if os.path.isdir(directory):
-        run_task.execute_directory_task(directory)
+        run_task.execute_directory_task(directory, taskId)
     else:
         print(f"Given directory does not exist {directory}")
diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
index 278f1dda..95965de9 100644
--- a/executor-docking/run_task.py
+++ b/executor-docking/run_task.py
@@ -18,9 +18,9 @@ def _load_json(path: str):
     with open(path, encoding="utf-8") as stream:
         return json.load(stream)
 
-def _save_status_file(path: str, status: any):
+def _save_status_file(path: str, status: any, taskId: int):
     now = datetime.datetime.today()
-    status["lastChange"] = now.strftime('%Y-%m-%dT%H:%M:%S')
+    status["tasks"][taskId]["lastChange"] = now.strftime('%Y-%m-%dT%H:%M:%S')
     _save_json(path, status)
 
 
@@ -34,7 +34,7 @@ def get_prediction_path(docking_directory: str):
     #currently assuming that the docking and predictions paths are different just by the name
     return os.path.join(str.replace(docking_directory, "docking", "predictions"), "public", "prediction.json")
 
-def execute_directory_task(directory: str):
+def execute_directory_task(directory: str, taskId: int):
     #print(os.listdir(os.path.join(directory, "..", "..", "..", "..")))
     if not os.path.exists(directory) or not os.path.isdir(directory):
         return
@@ -42,8 +42,8 @@ def execute_directory_task(directory: str):
     status_file = os.path.join(directory, "info.json")
     status = _load_json(status_file)
 
-    status["status"] = Status.RUNNING.value
-    _save_status_file(status_file, status)
+    status["tasks"][taskId]["status"] = Status.RUNNING.value
+    _save_status_file(status_file, status, taskId)
 
     #then load the prediction file
     pred_path = get_prediction_path(directory)
@@ -60,8 +60,8 @@ def execute_directory_task(directory: str):
     final_obj = json.dumps(obj)
 
     #save the result file
-    os.makedirs(os.path.join(directory, "public"), exist_ok=True)
-    result_file = os.path.join(directory, "public", "result.json")
+    os.makedirs(os.path.join(directory, str(taskId), "public"), exist_ok=True)
+    result_file = os.path.join(directory, str(taskId), "public", "result.json")
 
     with open(result_file, "w", encoding="utf-8") as stream:
         try:
@@ -70,8 +70,8 @@ def execute_directory_task(directory: str):
             stream.flush()
     
     #update the status file
-    status["status"] = Status.SUCCESSFUL.value
-    _save_status_file(status_file, status)
+    status["tasks"][taskId]["status"] = Status.SUCCESSFUL.value
+    _save_status_file(status_file, status, taskId)
 
     """
     log_file = os.path.join(directory, "logTest")
diff --git a/web-server/src/api_v2.py b/web-server/src/api_v2.py
index 021a1b68..3365c32f 100644
--- a/web-server/src/api_v2.py
+++ b/web-server/src/api_v2.py
@@ -76,16 +76,12 @@ def route_post_sample_file(database_name: str, prediction_name: str):
     methods=["POST"]
 )
 def route_get_sample_file(database_name: str, prediction_name: str, file_name: str):
-    # TODO: fix this so that the program looks into the info file,
-    # gets the id of the task and returns the file from the specified folder
-    data = request.get_json(force=True) or {}
+    data = request.get_json(force=True)
+    param = data.get("hash", None)
+    if data is None or param is None:
+        return "", 404
     st = SampleTask(database_name=database_name)
-
-    st.get_file(prediction_name.upper(), file_name)
-
-    return flask.jsonify(data), 200
-
-    return st.get_file(prediction_name.upper(), file_name)
+    return st.get_file(prediction_name.upper(), file_name, param)
 
 @api_v2.route(
     "/sample/<database_name>/<prediction_name>/tasks",
diff --git a/web-server/src/celery_client.py b/web-server/src/celery_client.py
index d7d6bc20..fc4dca51 100644
--- a/web-server/src/celery_client.py
+++ b/web-server/src/celery_client.py
@@ -32,5 +32,5 @@
 def submit_directory_for_execution(directory):
     prankweb.send_task("prediction", args=[directory])
 
-def submit_directory_for_sample_task(directory):
-    prankweb.send_task("sample_task", args=[directory])
+def submit_directory_for_sample_task(directory, taskId):
+    prankweb.send_task("sample_task", args=[directory, taskId])
diff --git a/web-server/src/example_post.py b/web-server/src/example_post.py
index a2ffe455..818e55d9 100644
--- a/web-server/src/example_post.py
+++ b/web-server/src/example_post.py
@@ -1,13 +1,13 @@
 import requests
 
 # POST request
-url = 'http://localhost:8020/api/v2/sample/v3/AHOJ/post'
+url = 'http://localhost:8020/api/v2/sample/v3/2SRC/public/result.json'
 
 # send some data
 headers = {'Content-Type': 'multipart/form-data'}
 
 # send the request
-r = requests.post(url, headers=headers, json={"identifier": "AHOJ"})
+r = requests.post(url, headers=headers, json={"hash": "dobryden2"})
 
 # print the response
 print(r.text)
\ No newline at end of file
diff --git a/web-server/src/example_post2.py b/web-server/src/example_post2.py
new file mode 100644
index 00000000..dd054031
--- /dev/null
+++ b/web-server/src/example_post2.py
@@ -0,0 +1,13 @@
+import requests
+
+# POST request
+url = 'http://localhost:8020/api/v2/sample/v3/2SRC/post'
+
+# send some data
+headers = {'Content-Type': 'multipart/form-data'}
+
+# send the request
+r = requests.post(url, headers=headers, json={"hash": "dobryden", "dataD": "12345"})
+
+# print the response
+print(r.text)
\ No newline at end of file
diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index 4602bee6..dafc6352 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -23,7 +23,9 @@ class TaskInfo:
     # User identifier of given task.
     identifier: str
     # Data for given task.
-    data: typing.Optional[dict]
+    data: typing.Optional[dict] = None
+    # Task numeric identifier.
+    taskId: typing.Optional[int] = None
 
 class SampleTask:
     
@@ -31,14 +33,30 @@ def __init__(self, database_name: str):
         self.name = database_name
         self.root = os.path.join(self._get_sample_task_directory(), self.name)
 
-    def get_file(self, identifier: str, file_name: str):
+    def get_file(self, identifier: str, file_name: str, param: str):
         directory = self._get_directory(identifier)
         if directory is None or not os.path.isdir(directory):
             return "", 404
+    
+        try:
+            #we have to find the task id in the info file
+            with open(os.path.join(directory, "info.json"), "r") as f:
+                found = False
+                fileData = json.load(f)
+                for task in fileData["tasks"]:
+                    if task["data"]["hash"] == param:
+                        directory = os.path.join(directory, str(task["id"]))
+                        found = True
+                        break
+                if not found: #could not find the task in the info file
+                    return "", 404
+        
+        except OSError:
+            return "", 404
+
         public_directory = os.path.join(directory, "public")
         file_name = self._secure_filename(file_name)
         file_path = os.path.join(public_directory, file_name)
-        print(file_path)
         if os.path.isfile(file_path):
             return self._response_file(public_directory, file_name)
         return "", 404
@@ -54,15 +72,16 @@ def get_info_file(self, identifier: str, data: dict):
             return "", 404
         if os.path.exists(directory):
             #if the info file exists, we have to append the new info to the existing file
+            taskinfo = TaskInfo(directory=directory, identifier=identifier, data=data)
+
             with open(os.path.join(directory, "info.json"), "r+") as f:
                 fileData = json.load(f)
-                taskinfo = TaskInfo(directory=directory, identifier=identifier, data=data)
-                taskId = len(fileData["tasks"])
-                fileData["tasks"].append(_create_info(taskinfo, taskId))
-
+                taskinfo.taskId = len(fileData["tasks"])
+                fileData["tasks"].append(_create_info(taskinfo))
                 f.seek(0)
                 f.write(json.dumps(fileData))
-
+            
+            submit_directory_for_sample_task(taskinfo.directory, taskinfo.taskId)
             return self._response_file(directory, "info.json")
         
         #else we create a new info file
@@ -104,7 +123,8 @@ def _info_file(taskinfo: TaskInfo) -> str:
 
 def _prepare_prediction_directory(taskinfo: TaskInfo):
     """Initialize content of a directory for given task."""
-    info = _create_info(taskinfo, 0)
+    taskinfo.taskId = 0
+    info = _create_info(taskinfo)
     json_info_skeleton = {"tasks": [info], "identifier": taskinfo.identifier}
     _save_json(_info_file(taskinfo), json_info_skeleton)
     return info
@@ -113,10 +133,10 @@ def _save_json(path: str, content):
     with open(path, "w", encoding="utf-8") as stream:
         json.dump(content, stream, ensure_ascii=True)
 
-def _create_info(taskinfo: TaskInfo, id: int):
+def _create_info(taskinfo: TaskInfo):
     now = datetime.datetime.today().strftime("%Y-%m-%dT%H:%M:%S")
     return {
-        "id": id,
+        "id": taskinfo.taskId,
         "created": now,
         "lastChange": now,
         "status": "queued",
@@ -130,7 +150,7 @@ def _create_sample_task_file(taskinfo: TaskInfo, force=False):
         if not force:
             return _prediction_can_not_be_created(taskinfo)
     info = _prepare_prediction_directory(taskinfo)
-    submit_directory_for_sample_task(taskinfo.directory)
+    submit_directory_for_sample_task(taskinfo.directory, taskinfo.taskId)
     return flask.make_response(flask.jsonify(info), 201)
 
 def _prediction_can_not_be_created(taskinfo: TaskInfo):

From 43721913af304971e007c498ed443a673ab4ec6a Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Fri, 10 Mar 2023 14:51:23 +0100
Subject: [PATCH 027/154] Implemented info.json retrieval

---
 web-server/src/api_v2.py      |  6 +++---
 web-server/src/sample_task.py | 14 ++++++++++----
 2 files changed, 13 insertions(+), 7 deletions(-)

diff --git a/web-server/src/api_v2.py b/web-server/src/api_v2.py
index 3365c32f..cd35bf79 100644
--- a/web-server/src/api_v2.py
+++ b/web-server/src/api_v2.py
@@ -69,7 +69,7 @@ def route_get_file(database_name: str, prediction_name: str, file_name: str):
 def route_post_sample_file(database_name: str, prediction_name: str):
     data = request.get_json(force=True) or {}
     st = SampleTask(database_name=database_name)
-    return st.get_info_file(prediction_name.upper(), data)
+    return st.post_task(prediction_name.upper(), data)
 
 @api_v2.route(
     "/sample/<database_name>/<prediction_name>/public/<file_name>",
@@ -81,7 +81,7 @@ def route_get_sample_file(database_name: str, prediction_name: str, file_name: s
     if data is None or param is None:
         return "", 404
     st = SampleTask(database_name=database_name)
-    return st.get_file(prediction_name.upper(), file_name, param)
+    return st.get_file_with_post_param(prediction_name.upper(), file_name, param)
 
 @api_v2.route(
     "/sample/<database_name>/<prediction_name>/tasks",
@@ -89,4 +89,4 @@ def route_get_sample_file(database_name: str, prediction_name: str, file_name: s
 )
 def route_get_all_sample_tasks(database_name: str, prediction_name: str):
     st = SampleTask(database_name=database_name)
-    return st.get_all_tasks()
\ No newline at end of file
+    return st.get_all_tasks(prediction_name.upper())
\ No newline at end of file
diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index dafc6352..60038011 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -33,7 +33,7 @@ def __init__(self, database_name: str):
         self.name = database_name
         self.root = os.path.join(self._get_sample_task_directory(), self.name)
 
-    def get_file(self, identifier: str, file_name: str, param: str):
+    def get_file_with_post_param(self, identifier: str, file_name: str, param: str):
         directory = self._get_directory(identifier)
         if directory is None or not os.path.isdir(directory):
             return "", 404
@@ -66,7 +66,7 @@ def _secure_filename(file_name: str) -> str:
         """Sanitize given file name."""
         return werkzeug.utils.secure_filename(file_name)
 
-    def get_info_file(self, identifier: str, data: dict):
+    def post_task(self, identifier: str, data: dict):
         directory = self._get_directory(identifier)
         if directory is None:
             return "", 404
@@ -89,8 +89,14 @@ def get_info_file(self, identifier: str, data: dict):
 
         return _create_sample_task_file(taskinfo)
     
-    def get_all_tasks(self):
-        pass
+    def get_all_tasks(self, identifier: str):
+        directory = self._get_directory(identifier)
+        if directory is None:
+            return "", 404
+        if os.path.exists(directory):
+            return self._response_file(directory, "info.json")
+        
+        return "", 404
     
     def _get_directory(self, identifier: str) -> typing.Optional[str]:
         """Return directory for task with given identifier."""

From 3e8f74e8d92e667bcb6261f7a1476d9bb8107756 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Fri, 10 Mar 2023 15:37:22 +0100
Subject: [PATCH 028/154] Added total tasks count for the sample task

---
 frontend/client/custom-types.ts                 |  3 ++-
 .../client/tasks/client-get-sample-tasks.ts     | 13 +++++++++++++
 .../viewer/components/pocket-client-task.tsx    | 17 +++++++++++++++--
 .../client/viewer/components/pocket-details.tsx |  3 ++-
 4 files changed, 32 insertions(+), 4 deletions(-)
 create mode 100644 frontend/client/tasks/client-get-sample-tasks.ts

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index cecce9a9..4cee21f2 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -207,7 +207,8 @@ export const DefaultPocketColors = [
 ];
 
 export enum ClientTaskType {
-    Volume = 0
+    Volume = 0,
+    SampleTaskCount = 1
 }
 
 export interface ClientTaskData {
diff --git a/frontend/client/tasks/client-get-sample-tasks.ts b/frontend/client/tasks/client-get-sample-tasks.ts
new file mode 100644
index 00000000..af295856
--- /dev/null
+++ b/frontend/client/tasks/client-get-sample-tasks.ts
@@ -0,0 +1,13 @@
+import { ClientTaskData, ClientTaskType } from "../custom-types";
+import { PredictionInfo } from "../prankweb-api";
+
+export async function getSampleTaskCount(prediction: PredictionInfo): Promise<ClientTaskData> {
+
+    const json = await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/tasks`).then(res => res.json()).catch(err => console.log(err));
+    //TODO: handle error in a better way
+    const numOfTasks = json["tasks"].length;
+    return {
+        "numericValue": numOfTasks,
+        "type": ClientTaskType.SampleTaskCount
+    };
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
index ce10ce71..4d7cebb1 100644
--- a/frontend/client/viewer/components/pocket-client-task.tsx
+++ b/frontend/client/viewer/components/pocket-client-task.tsx
@@ -1,8 +1,10 @@
 import React from "react";
 import { LoadingButton } from '@mui/lab';
 import { computePocketVolume } from '../../tasks/client-atoms-volume';
+import { getSampleTaskCount } from "../../tasks/client-get-sample-tasks";
 import { ClientTaskData, ClientTaskType, PocketData } from '../../custom-types';
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
+import { PredictionInfo } from "../../prankweb-api";
 
 export default class PocketClientTask extends React.Component
     <{
@@ -10,7 +12,8 @@ export default class PocketClientTask extends React.Component
         inDialog: boolean, // not needed now. but in other cases the implementation could be potentially different.
         pocket: PocketData,
         plugin: PluginUIContext,
-        taskType: ClientTaskType
+        taskType: ClientTaskType,
+        prediction: PredictionInfo
     }, {
         data: ClientTaskData | undefined, //this may be changed to any type (the best way is to define some interface)
         computed: boolean,
@@ -25,9 +28,14 @@ export default class PocketClientTask extends React.Component
     }
 
     async clickCompute() {
+        let json: ClientTaskData | null = null;
         switch(this.props.taskType) {
             case ClientTaskType.Volume:
-                const json: ClientTaskData = await computePocketVolume(this.props.plugin, this.props.pocket);
+                json = await computePocketVolume(this.props.plugin, this.props.pocket);
+                this.setState({loading: false, computed: true, data: json});
+                break;
+            case ClientTaskType.SampleTaskCount:
+                json = await getSampleTaskCount(this.props.prediction);
                 this.setState({loading: false, computed: true, data: json});
                 break;
             default:
@@ -68,6 +76,11 @@ export default class PocketClientTask extends React.Component
                     // here the data should be properly formatted based on the returned type
                     // i.e for number arrays we could potentially add a diagram instead of just showing a number
                 }
+                {
+                    this.state.computed &&
+                    this.state.data!.type === ClientTaskType.SampleTaskCount &&
+                    <span style={{float: "right", marginLeft: "1rem"}}>{this.state.data!.numericValue}</span>
+                }
             </div>
         );
     }
diff --git a/frontend/client/viewer/components/pocket-details.tsx b/frontend/client/viewer/components/pocket-details.tsx
index 87d4dc19..88c8c696 100644
--- a/frontend/client/viewer/components/pocket-details.tsx
+++ b/frontend/client/viewer/components/pocket-details.tsx
@@ -36,8 +36,9 @@ export default class PocketDetails extends React.Component
                 {this.checkValidValue(pocket.avgConservation) && <PocketProperty inDialog={this.props.inDialog} title="Conservation" data={pocket.avgConservation!}/>}
                 {this.checkValidValue(pocket.avgAlphaFold) && <PocketProperty inDialog={this.props.inDialog} title="AlphaFold avg" data={pocket.avgAlphaFold!}/>}
                 {this.props.inDialog && <PocketProperty inDialog={this.props.inDialog} title="Residues" data={pocket.residues.join(", ")}/>}
-                {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume}/>}
+                {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume} prediction={this.props.prediction}/>}
                 {this.props.inDialog && <PocketServerTask inDialog={this.props.inDialog} title="Sample" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction}/>}
+                {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Total sample tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.SampleTaskCount} prediction={this.props.prediction}/>}
            </div>
         );
     }

From 90022994b2907add7c7060793902c29c314ac1c9 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Fri, 10 Mar 2023 19:05:06 +0100
Subject: [PATCH 029/154] Changed frontend sample task request to POST

---
 .../viewer/components/pocket-server-task.tsx  | 68 ++++++++-----------
 1 file changed, 30 insertions(+), 38 deletions(-)

diff --git a/frontend/client/viewer/components/pocket-server-task.tsx b/frontend/client/viewer/components/pocket-server-task.tsx
index 558c2942..ce781c0c 100644
--- a/frontend/client/viewer/components/pocket-server-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-task.tsx
@@ -25,51 +25,43 @@ export default class PocketServerTask extends React.Component
         this.state = {loading: false, computed: false, data: undefined};
     }
 
-    async clickCompute() {
+    async clickCompute(firstFetch: boolean = true) {
         switch(this.props.taskType) {
             case ServerTaskType.Sample:
-                const json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/post`).then(res => res.json()).catch(err => console.log(err));
+                if(firstFetch) {
+                    let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/post`, {
+                        method: 'POST',
+                        headers: {
+                            'Accept': 'application/json',
+                            'Content-Type': 'application/json'
+                        },
+                        body: JSON.stringify({
+                            "hash": "SOME_HASH",
+                            "pocket": this.props.pocket.rank,
+                        }),
+                    }).then(res => res.json()).catch(err => console.log(err));
+                }
+
+                let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
                 //TODO: handle error in a better way
-                if(json["status"] !== "successful") {
-                    setTimeout(() => this.clickCompute(), 1000);
+
+                console.log(json);
+                if((json["tasks"].filter((e: any) => e["data"]["hash"] === "SOME_HASH")[0]["status"]) !== "successful") {
+                    setTimeout(() => this.clickCompute(false), 1000);
                     return;
                 }
-                const data = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/public/result.json`).then(res => res.json()).catch(err => console.log(err));
-                /*
-                let data = {
-                    "type": ServerTaskType.Sample,
-                    "pockets": [
-                    {
-                        "rank": "1",
-                        "count": 37
-                    },
-                    {
-                        "rank": "2",
-                        "count": 14
-                    },
-                    {
-                        "rank": "3",
-                        "count": 12
-                    },
-                    {
-                        "rank": "4",
-                        "count": 11
-                    },
-                    {
-                        "rank": "5",
-                        "count": 11
-                    },
-                    {
-                        "rank": "6",
-                        "count": 13
+
+                const data = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/public/result.json`, {
+                    method: 'POST',
+                    headers: {
+                        'Accept': 'application/json',
+                        'Content-Type': 'application/json'
                     },
-                    {
-                        "rank": "7",
-                        "count": 8
+                    body: JSON.stringify({
+                        "hash": "SOME_HASH",
                     }
-                    ]
-                }
-                */
+                )}).then(res => res.json()).catch(err => console.log(err));
+                //TODO: handle error in a better way
                 const dataWrapper = {
                     "type": ServerTaskType.Sample,
                     "pockets": data

From 4023b118aab767aa7a3ef7f7ddcddd44833a1ba5 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 11 Mar 2023 14:57:54 +0100
Subject: [PATCH 030/154] Added a dialog to send a server task with params

---
 .../viewer/components/pocket-server-task.tsx  | 91 ++++++++++++++++---
 1 file changed, 78 insertions(+), 13 deletions(-)

diff --git a/frontend/client/viewer/components/pocket-server-task.tsx b/frontend/client/viewer/components/pocket-server-task.tsx
index ce781c0c..ce3e559c 100644
--- a/frontend/client/viewer/components/pocket-server-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-task.tsx
@@ -1,6 +1,7 @@
 import React from "react";
 import { LoadingButton } from '@mui/lab';
-import { ClientTaskType, PocketData, ServerTaskType } from '../../custom-types';
+import { Modal, Box, Typography, TextField } from "@mui/material";
+import { PocketData, ServerTaskType } from '../../custom-types';
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 
@@ -13,30 +14,48 @@ export default class PocketServerTask extends React.Component
         taskType: ServerTaskType,
         prediction: PredictionInfo
     }, {
-        data: any, //this may be changed to any type (the best way is to define some interface)
+        responseData: any, //this may be changed to any type (the best way is to define some interface)
         computed: boolean,
-        loading: boolean
+        loading: boolean,
+        modalOpen: boolean,
+        formData: string,
+        hash: string
     }> {
 
     constructor(props: any) {
         super(props);
-        this.handleClick = this.handleClick.bind(this);
+        this.handleFormClick = this.handleFormClick.bind(this);
         this.clickCompute = this.clickCompute.bind(this);
-        this.state = {loading: false, computed: false, data: undefined};
+        this.handleModalClick = this.handleModalClick.bind(this);
+        this.state = {loading: false, computed: false, responseData: undefined, modalOpen: false, formData: "", hash: ""};
     }
 
     async clickCompute(firstFetch: boolean = true) {
         switch(this.props.taskType) {
             case ServerTaskType.Sample:
                 if(firstFetch) {
-                    let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/post`, {
+                    // compute a hash
+                    const hash = this.state.formData;
+                    console.log(hash);
+                    this.setState({hash: hash});
+
+                    //then look if the task already exists
+                    //TODO: should we check this here or in the backend?
+                    let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
+                    if((json["tasks"].filter((e: any) => e["data"]["hash"] === this.state.hash)).length > 0) {
+                        this.clickCompute(false);
+                        return;
+                    }
+
+                    //if not, create a new task
+                    await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/post`, {
                         method: 'POST',
                         headers: {
                             'Accept': 'application/json',
                             'Content-Type': 'application/json'
                         },
                         body: JSON.stringify({
-                            "hash": "SOME_HASH",
+                            "hash": hash,
                             "pocket": this.props.pocket.rank,
                         }),
                     }).then(res => res.json()).catch(err => console.log(err));
@@ -46,7 +65,7 @@ export default class PocketServerTask extends React.Component
                 //TODO: handle error in a better way
 
                 console.log(json);
-                if((json["tasks"].filter((e: any) => e["data"]["hash"] === "SOME_HASH")[0]["status"]) !== "successful") {
+                if((json["tasks"].filter((e: any) => e["data"]["hash"] === this.state.hash)[0]["status"]) !== "successful") {
                     setTimeout(() => this.clickCompute(false), 1000);
                     return;
                 }
@@ -58,7 +77,7 @@ export default class PocketServerTask extends React.Component
                         'Content-Type': 'application/json'
                     },
                     body: JSON.stringify({
-                        "hash": "SOME_HASH",
+                        "hash": this.state.hash,
                     }
                 )}).then(res => res.json()).catch(err => console.log(err));
                 //TODO: handle error in a better way
@@ -66,7 +85,7 @@ export default class PocketServerTask extends React.Component
                     "type": ServerTaskType.Sample,
                     "pockets": data
                 }
-                this.setState({loading: false, computed: true, data: dataWrapper});
+                this.setState({loading: false, computed: true, responseData: dataWrapper});
                 break;
             default:
                 //will not happen
@@ -74,7 +93,7 @@ export default class PocketServerTask extends React.Component
         }
     }
 
-    async handleClick() {
+    async handleFormClick() {
         if(this.state.computed) {
             return;
         }
@@ -82,12 +101,57 @@ export default class PocketServerTask extends React.Component
         await this.clickCompute();
     }
 
+    handleModalClick() {
+        this.setState({modalOpen: !this.state.modalOpen});
+    }
+
     render() {
         return (
             <div style={{margin: "0.5rem"}}>
                 <strong>{this.props.title}:</strong>
                 {
                     !this.state.computed &&
+                    <div style={{display: 'inline'}}>
+                        <LoadingButton
+                            size="small"
+                            onClick={this.handleModalClick}
+                            loading={this.state.loading}
+                            variant="contained"
+                            style={{float: "right", marginLeft: "1rem"}}
+                        >
+                            {!this.state.computed && "Compute"}
+                            {this.state.computed && "Computed"}
+                        </LoadingButton>
+                        <Modal
+                            open={this.state.modalOpen}
+                            onClose={this.handleModalClick}
+                            aria-labelledby="modal-modal-title"
+                            aria-describedby="modal-modal-description"
+                        >
+                        <Box sx={{position: 'absolute' as 'absolute', top: '50%', left: '50%', transform: 'translate(-50%, -50%)',
+                            width: '50%', bgcolor: 'background.paper', border: '2px solid #000', boxShadow: 24, p: 4,}}>
+                            <Typography id="modal-modal-title" variant="h6" component="h2">
+                                Enter the molecule for docking in pocket {this.props.pocket.rank} (SMILES or PDB)
+                            </Typography>
+                            <TextField id="filled-basic" variant="outlined"
+                                sx={{position: 'relative', width: '100%'}}
+                                multiline={true} rows={12} onChange={(e) => {this.setState({formData: e.target.value})}}
+                            />
+                            <LoadingButton
+                                size="small"
+                                onClick={this.handleFormClick}
+                                loading={this.state.loading}
+                                variant="contained"
+                                style={{float: "right", marginLeft: "1rem", marginTop: "1rem"}}
+                            >
+                                {!this.state.computed && "Compute"}
+                                {this.state.computed && "Computed"}
+                            </LoadingButton>
+                        </Box>
+                        </Modal>
+                    </div>
+
+                    /*
                     <LoadingButton
                         size="small"
                         onClick={this.handleClick}
@@ -98,12 +162,13 @@ export default class PocketServerTask extends React.Component
                         {!this.state.computed && "Compute"}
                         {this.state.computed && "Computed"}
                     </LoadingButton>
+                */
                 }
                 {
                     this.state.computed &&
-                    this.state.data!["type"] === ServerTaskType.Sample &&
+                    this.state.responseData!["type"] === ServerTaskType.Sample &&
                     <span style={{float: "right", marginLeft: "1rem"}}>
-                        {this.state.data!["pockets"].filter((e: any) => e["rank"] == this.props.pocket.rank)[0]["count"]}
+                        {this.state.responseData!["pockets"].filter((e: any) => e["rank"] == this.props.pocket.rank)[0]["count"]}
                     </span>
                     // here the data should be properly formatted based on the returned type
                     // i.e for number arrays we could potentially add a diagram instead of just showing a number

From 07dae92403f78fc8e69dee9c1c309c4b94a35348 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 11 Mar 2023 17:49:55 +0100
Subject: [PATCH 031/154] Added a sample tasks list

---
 .../client/tasks/client-get-sample-tasks.ts   |  3 +-
 frontend/client/viewer/application.tsx        |  4 ++
 .../viewer/components/pocket-server-task.tsx  |  4 +-
 .../client/viewer/components/task-list.tsx    | 51 +++++++++++++++++++
 4 files changed, 58 insertions(+), 4 deletions(-)
 create mode 100644 frontend/client/viewer/components/task-list.tsx

diff --git a/frontend/client/tasks/client-get-sample-tasks.ts b/frontend/client/tasks/client-get-sample-tasks.ts
index af295856..ab7a923e 100644
--- a/frontend/client/tasks/client-get-sample-tasks.ts
+++ b/frontend/client/tasks/client-get-sample-tasks.ts
@@ -3,8 +3,7 @@ import { PredictionInfo } from "../prankweb-api";
 
 export async function getSampleTaskCount(prediction: PredictionInfo): Promise<ClientTaskData> {
 
-    const json = await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/tasks`).then(res => res.json()).catch(err => console.log(err));
-    //TODO: handle error in a better way
+    const json = await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/tasks`).then(res => res.json()).catch(err => { console.log(err); setTimeout(() => getSampleTaskCount(prediction))} );
     const numOfTasks = json["tasks"].length;
     return {
         "numericValue": numOfTasks,
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index a2fff1f7..361b266d 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -7,6 +7,7 @@ import { PredictionInfo, getApiDownloadUrl } from "../prankweb-api";
 import { StructureInformation } from "./components/structure-information";
 import ToolsBox from "./components/tools-box";
 import PocketList from "./components/pocket-list";
+import TaskList from "./components/task-list";
 
 import { sendDataToPlugins } from './data-loader';
 import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState } from "../custom-types";
@@ -220,6 +221,9 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             metadata={predictionInfo.metadata}
             database={predictionInfo.database}
           />
+          <TaskList 
+            prediction={predictionInfo}
+          />
           <PocketList 
             data={this.state.data}
             showAll={this.onShowAllPockets}
diff --git a/frontend/client/viewer/components/pocket-server-task.tsx b/frontend/client/viewer/components/pocket-server-task.tsx
index ce3e559c..007f83cd 100644
--- a/frontend/client/viewer/components/pocket-server-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-task.tsx
@@ -36,12 +36,12 @@ export default class PocketServerTask extends React.Component
                 if(firstFetch) {
                     // compute a hash
                     const hash = this.state.formData;
-                    console.log(hash);
                     this.setState({hash: hash});
 
                     //then look if the task already exists
                     //TODO: should we check this here or in the backend?
-                    let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
+                    let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/tasks`, {cache: "no-store"}).then(res => res.json())
+                        .catch(err => { console.log(err); return this.clickCompute(true)});
                     if((json["tasks"].filter((e: any) => e["data"]["hash"] === this.state.hash)).length > 0) {
                         this.clickCompute(false);
                         return;
diff --git a/frontend/client/viewer/components/task-list.tsx b/frontend/client/viewer/components/task-list.tsx
new file mode 100644
index 00000000..30f56c20
--- /dev/null
+++ b/frontend/client/viewer/components/task-list.tsx
@@ -0,0 +1,51 @@
+import React from "react";
+import { PredictionInfo } from "../../prankweb-api";
+
+import "bootstrap-icons/font/bootstrap-icons.css";
+
+export default class TaskList extends React.Component<
+    {
+        prediction: PredictionInfo
+    },
+    {
+        tasks: any
+    }> {
+  
+    constructor(props: any) {
+        super(props);
+        this.getTaskList = this.getTaskList.bind(this);
+        this.state = {tasks: []};
+    }
+
+    componentDidMount() {
+        this.getTaskList();
+    }
+
+    async getTaskList() {
+        let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
+        //let json = {"tasks": [{"id": 0, "created": "2023-03-10T18:04:23", "lastChange": "2023-03-10T18:04:23", "status": "successful", "data": {"hash": "SOME_HASH", "pocket": "1"}}], "identifier": "2SRC"};
+        //TODO: handle error in a better way
+        this.setState({tasks: json["tasks"]});
+        setTimeout(() => this.getTaskList(), 7000);
+    }
+
+    render() {
+        return (
+            <div className="card control-box my-2">
+                <div className="card-header">
+                    <h3>Tasks</h3>
+                </div>
+                <ul className="list-group list-group-flush">
+                    {this.state.tasks.map((task: any, index: any) => {
+                        if(task["status"] === "successful") {
+                            return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]}`}</li>
+                        }
+                        else if(task["status"] === "running") {
+                            return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]} running`}</li>
+                        }
+                    })}
+                </ul>
+            </div>
+        )
+    }
+}
\ No newline at end of file

From 7ac11facea514d74077ebe4929bfc7c773ec9b3b Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 11 Mar 2023 18:51:21 +0100
Subject: [PATCH 032/154] Some error fixes

---
 executor-docking/run_task.py                             | 3 +++
 frontend/client/tasks/client-get-sample-tasks.ts         | 2 +-
 frontend/client/viewer/components/pocket-server-task.tsx | 5 ++---
 frontend/client/viewer/components/task-list.tsx          | 2 +-
 web-server/src/sample_task.py                            | 8 ++++++++
 5 files changed, 15 insertions(+), 5 deletions(-)

diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
index 95965de9..5165449f 100644
--- a/executor-docking/run_task.py
+++ b/executor-docking/run_task.py
@@ -7,6 +7,7 @@
 import datetime
 import enum
 import json
+import time
 
 class Status(enum.Enum):
     QUEUED = "queued"
@@ -26,6 +27,8 @@ def _save_status_file(path: str, status: any, taskId: int):
 
 def _save_json(path: str, content: any):
     path_swp = path + ".swp"
+    if(os.path.exists(path_swp)):
+        time.sleep(1)
     with open(path_swp, "w", encoding="utf-8") as stream:
         json.dump(content, stream, ensure_ascii=True)
     os.replace(path_swp, path)
diff --git a/frontend/client/tasks/client-get-sample-tasks.ts b/frontend/client/tasks/client-get-sample-tasks.ts
index ab7a923e..e22db8fa 100644
--- a/frontend/client/tasks/client-get-sample-tasks.ts
+++ b/frontend/client/tasks/client-get-sample-tasks.ts
@@ -3,7 +3,7 @@ import { PredictionInfo } from "../prankweb-api";
 
 export async function getSampleTaskCount(prediction: PredictionInfo): Promise<ClientTaskData> {
 
-    const json = await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/tasks`).then(res => res.json()).catch(err => { console.log(err); setTimeout(() => getSampleTaskCount(prediction))} );
+    const json = await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/tasks`).then(res => res.json()).catch(err => { console.log(err); setTimeout(() => getSampleTaskCount(prediction), 1000)} );
     const numOfTasks = json["tasks"].length;
     return {
         "numericValue": numOfTasks,
diff --git a/frontend/client/viewer/components/pocket-server-task.tsx b/frontend/client/viewer/components/pocket-server-task.tsx
index 007f83cd..ec6efb8f 100644
--- a/frontend/client/viewer/components/pocket-server-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-task.tsx
@@ -41,8 +41,8 @@ export default class PocketServerTask extends React.Component
                     //then look if the task already exists
                     //TODO: should we check this here or in the backend?
                     let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/tasks`, {cache: "no-store"}).then(res => res.json())
-                        .catch(err => { console.log(err); return this.clickCompute(true)});
-                    if((json["tasks"].filter((e: any) => e["data"]["hash"] === this.state.hash)).length > 0) {
+                        .catch(err => { console.log(err); });
+                    if(json && (json["tasks"].filter((e: any) => e["data"]["hash"] === this.state.hash)).length > 0) {
                         this.clickCompute(false);
                         return;
                     }
@@ -64,7 +64,6 @@ export default class PocketServerTask extends React.Component
                 let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
                 //TODO: handle error in a better way
 
-                console.log(json);
                 if((json["tasks"].filter((e: any) => e["data"]["hash"] === this.state.hash)[0]["status"]) !== "successful") {
                     setTimeout(() => this.clickCompute(false), 1000);
                     return;
diff --git a/frontend/client/viewer/components/task-list.tsx b/frontend/client/viewer/components/task-list.tsx
index 30f56c20..5dceb946 100644
--- a/frontend/client/viewer/components/task-list.tsx
+++ b/frontend/client/viewer/components/task-list.tsx
@@ -25,7 +25,7 @@ export default class TaskList extends React.Component<
         let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
         //let json = {"tasks": [{"id": 0, "created": "2023-03-10T18:04:23", "lastChange": "2023-03-10T18:04:23", "status": "successful", "data": {"hash": "SOME_HASH", "pocket": "1"}}], "identifier": "2SRC"};
         //TODO: handle error in a better way
-        this.setState({tasks: json["tasks"]});
+        if(json) this.setState({tasks: json["tasks"]});
         setTimeout(() => this.getTaskList(), 7000);
     }
 
diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index 60038011..f86d6c8a 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -81,12 +81,20 @@ def post_task(self, identifier: str, data: dict):
                 f.seek(0)
                 f.write(json.dumps(fileData))
             
+            os.makedirs(os.path.join(directory, str(taskinfo.taskId)), exist_ok=True)
+            with open(os.path.join(directory, str(taskinfo.taskId), "input.json"), "w+") as f:
+                f.write(json.dumps(data))
+
             submit_directory_for_sample_task(taskinfo.directory, taskinfo.taskId)
             return self._response_file(directory, "info.json")
         
         #else we create a new info file
         taskinfo = TaskInfo(directory=directory, identifier=identifier, data=data)
 
+        os.makedirs(os.path.join(directory, "0"), exist_ok=True)
+        with open(os.path.join(directory, "0", "input.json"), "w+") as f:
+            f.write(json.dumps(data))
+
         return _create_sample_task_file(taskinfo)
     
     def get_all_tasks(self, identifier: str):

From de8fd0b16ec18e01e9e6c240885fad3ca1e0e518 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 11 Mar 2023 19:05:01 +0100
Subject: [PATCH 033/154] Moved saving input to a function

---
 web-server/src/sample_task.py | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index f86d6c8a..ddb07193 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -81,20 +81,14 @@ def post_task(self, identifier: str, data: dict):
                 f.seek(0)
                 f.write(json.dumps(fileData))
             
-            os.makedirs(os.path.join(directory, str(taskinfo.taskId)), exist_ok=True)
-            with open(os.path.join(directory, str(taskinfo.taskId), "input.json"), "w+") as f:
-                f.write(json.dumps(data))
-
+            _save_input(taskinfo, data)
             submit_directory_for_sample_task(taskinfo.directory, taskinfo.taskId)
             return self._response_file(directory, "info.json")
         
         #else we create a new info file
         taskinfo = TaskInfo(directory=directory, identifier=identifier, data=data)
 
-        os.makedirs(os.path.join(directory, "0"), exist_ok=True)
-        with open(os.path.join(directory, "0", "input.json"), "w+") as f:
-            f.write(json.dumps(data))
-
+        _save_input(taskinfo, data)
         return _create_sample_task_file(taskinfo)
     
     def get_all_tasks(self, identifier: str):
@@ -132,6 +126,12 @@ def _mime_type(file_name: str) -> str:
         ext = file_name[file_name.rindex("."):]
         return extensions.get(ext, "text/plain")
 
+def _save_input(taskinfo: TaskInfo, data: dict):
+    """Save input data for given task."""
+    os.makedirs(os.path.join(taskinfo.directory, str(taskinfo.taskId)), exist_ok=True)
+    with open(os.path.join(taskinfo.directory, str(taskinfo.taskId), "input.json"), "w+") as f:
+        f.write(json.dumps(data))
+
 def _info_file(taskinfo: TaskInfo) -> str:
     return os.path.join(taskinfo.directory, "info.json")
 

From e1ad156bfb850d388810cc74ee4e3ee38434e713 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 13 Mar 2023 11:37:18 +0100
Subject: [PATCH 034/154] A few React changes

---
 frontend/client/custom-types.ts               | 14 +++++++--
 .../client/tasks/client-get-sample-tasks.ts   | 12 +++++--
 frontend/client/viewer/application.tsx        | 12 +++++++
 .../viewer/components/draggable-dialog.tsx    |  7 +++--
 .../viewer/components/pocket-details.tsx      |  5 +--
 .../client/viewer/components/pocket-list.tsx  |  6 ++--
 .../viewer/components/pocket-server-task.tsx  | 31 +++++++------------
 frontend/client/viewer/components/pocket.tsx  |  9 +++---
 .../client/viewer/components/task-list.tsx    | 23 +++-----------
 9 files changed, 65 insertions(+), 54 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 4cee21f2..abddfb25 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -159,6 +159,7 @@ export interface ReactApplicationState {
     polymerColor: PolymerColorType,
     isShowOnlyPredicted: boolean,
     pluginRcsb: RcsbFv | undefined,
+    serverTasks: ServerTaskData[]
 }
 
 /**
@@ -212,7 +213,7 @@ export enum ClientTaskType {
 }
 
 export interface ClientTaskData {
-    type: ClientTaskType;
+    type?: ClientTaskType;
     numericValue?: number;
 }
 
@@ -224,4 +225,13 @@ export interface Point3D {
 
 export enum ServerTaskType {
     Sample = 0
-}
\ No newline at end of file
+}
+
+export interface ServerTaskData {
+    type?: ServerTaskType;
+    id: string;
+    created: string;
+    lastChange: string;
+    status: string;
+    data: any;
+}    
\ No newline at end of file
diff --git a/frontend/client/tasks/client-get-sample-tasks.ts b/frontend/client/tasks/client-get-sample-tasks.ts
index e22db8fa..725be90a 100644
--- a/frontend/client/tasks/client-get-sample-tasks.ts
+++ b/frontend/client/tasks/client-get-sample-tasks.ts
@@ -4,9 +4,15 @@ import { PredictionInfo } from "../prankweb-api";
 export async function getSampleTaskCount(prediction: PredictionInfo): Promise<ClientTaskData> {
 
     const json = await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/tasks`).then(res => res.json()).catch(err => { console.log(err); setTimeout(() => getSampleTaskCount(prediction), 1000)} );
-    const numOfTasks = json["tasks"].length;
+    if(json) {
+        const numOfTasks = json["tasks"].length;
+        return {
+            "numericValue": numOfTasks,
+            "type": ClientTaskType.SampleTaskCount
+        };
+    }
     return {
-        "numericValue": numOfTasks,
+        "numericValue": 0,
         "type": ClientTaskType.SampleTaskCount
-    };
+    }
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 361b266d..d83c37dd 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -59,6 +59,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     "polymerColor": this.props.polymerColor,
     "isShowOnlyPredicted": false,
     "pluginRcsb": {} as RcsbFv,
+    "serverTasks": []
   };
 
   constructor(props: ReactApplicationProps) {
@@ -77,6 +78,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
   componentDidMount() {
     console.log("Application::componentDidMount");
     this.loadData();
+    this.getTaskList();
   }
 
   async loadData() {
@@ -188,6 +190,14 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     //currently the residues are not de-selected on mouse out, could be potentially changed in the future
   }
 
+  async getTaskList() {
+    let json = await fetch(`./api/v2/sample/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
+    //let json = {"tasks": [{"id": 0, "created": "2023-03-10T18:04:23", "lastChange": "2023-03-10T18:04:23", "status": "successful", "data": {"hash": "SOME_HASH", "pocket": "1"}}], "identifier": "2SRC"};
+    //TODO: handle error in a better way
+    if(json) this.setState({serverTasks: json["tasks"]});
+    setTimeout(() => this.getTaskList(), 7000);
+  }
+
   render() {
     console.log("Application::render");
     if (this.state.isLoading) {
@@ -223,6 +233,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
           />
           <TaskList 
             prediction={predictionInfo}
+            tasks={this.state.serverTasks}
           />
           <PocketList 
             data={this.state.data}
@@ -233,6 +244,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             highlightPocket={this.onHighlightPocket}
             plugin={this.props.molstarPlugin}
             prediction={this.props.predictionInfo}
+            serverTasks={this.state.serverTasks}
           />
         </div>
       );
diff --git a/frontend/client/viewer/components/draggable-dialog.tsx b/frontend/client/viewer/components/draggable-dialog.tsx
index 401c05ce..a6d531f6 100644
--- a/frontend/client/viewer/components/draggable-dialog.tsx
+++ b/frontend/client/viewer/components/draggable-dialog.tsx
@@ -7,7 +7,7 @@ import DialogContentText from '@mui/material/DialogContentText';
 import DialogTitle from '@mui/material/DialogTitle';
 import Paper, { PaperProps } from '@mui/material/Paper';
 import Draggable from 'react-draggable';
-import { PocketData } from "../../custom-types";
+import { PocketData, ServerTaskData } from "../../custom-types";
 import PocketDetails from "./pocket-details";
 import { PluginUIContext } from 'molstar/lib/mol-plugin-ui/context';
 import { PredictionInfo } from '../../prankweb-api';
@@ -22,7 +22,8 @@ export default class DraggableDialog extends React.Component<{
   plugin: PluginUIContext,
   prediction: PredictionInfo,
   pocketTextColor: string,
-  pocketHeaderColor: string
+  pocketHeaderColor: string,
+  serverTasks: ServerTaskData[]
 }, {
   visible: boolean
 }> {
@@ -76,7 +77,7 @@ export default class DraggableDialog extends React.Component<{
             </DialogTitle>
             <DialogContent>
               <DialogContentText component={'div'}>
-                <PocketDetails pocket={this.props.pocket} inDialog={true} plugin={this.props.plugin} prediction={this.props.prediction}/>
+                <PocketDetails pocket={this.props.pocket} inDialog={true} plugin={this.props.plugin} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>
               </DialogContentText>
             </DialogContent>
             <DialogActions>
diff --git a/frontend/client/viewer/components/pocket-details.tsx b/frontend/client/viewer/components/pocket-details.tsx
index 88c8c696..374dd298 100644
--- a/frontend/client/viewer/components/pocket-details.tsx
+++ b/frontend/client/viewer/components/pocket-details.tsx
@@ -1,5 +1,5 @@
 import React from "react";
-import { ClientTaskType, PocketData, ServerTaskType } from "../../custom-types";
+import { ClientTaskType, PocketData, ServerTaskData, ServerTaskType } from "../../custom-types";
 import PocketProperty from "./pocket-property";
 import PocketClientTask from "./pocket-client-task";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
@@ -12,6 +12,7 @@ export default class PocketDetails extends React.Component
         inDialog: boolean,
         plugin: PluginUIContext,
         prediction: PredictionInfo
+        serverTasks: ServerTaskData[]
     }, {}> {
 
     constructor(props: any) {
@@ -37,7 +38,7 @@ export default class PocketDetails extends React.Component
                 {this.checkValidValue(pocket.avgAlphaFold) && <PocketProperty inDialog={this.props.inDialog} title="AlphaFold avg" data={pocket.avgAlphaFold!}/>}
                 {this.props.inDialog && <PocketProperty inDialog={this.props.inDialog} title="Residues" data={pocket.residues.join(", ")}/>}
                 {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume} prediction={this.props.prediction}/>}
-                {this.props.inDialog && <PocketServerTask inDialog={this.props.inDialog} title="Sample" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction}/>}
+                {this.props.inDialog && <PocketServerTask inDialog={this.props.inDialog} title="Sample" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>}
                 {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Total sample tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.SampleTaskCount} prediction={this.props.prediction}/>}
            </div>
         );
diff --git a/frontend/client/viewer/components/pocket-list.tsx b/frontend/client/viewer/components/pocket-list.tsx
index dbb7882d..1c2aad5a 100644
--- a/frontend/client/viewer/components/pocket-list.tsx
+++ b/frontend/client/viewer/components/pocket-list.tsx
@@ -1,5 +1,5 @@
 import React from "react";
-import { PredictionData } from "../../custom-types";
+import { PredictionData, ServerTaskData } from "../../custom-types";
 import Pocket from "./pocket";
 
 import "./pocket-list.css";
@@ -15,7 +15,8 @@ export default class PocketList extends React.Component
     focusPocket: (index: number) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
     plugin: PluginUIContext,
-    prediction: PredictionInfo
+    prediction: PredictionInfo,
+    serverTasks: ServerTaskData[]
   }, {}> {
 
   render() {
@@ -50,6 +51,7 @@ export default class PocketList extends React.Component
             highlightPocket={this.props.highlightPocket}
             plugin={this.props.plugin}
             prediction={this.props.prediction}
+            serverTasks={this.props.serverTasks}
           />
         ))}
       </div>);
diff --git a/frontend/client/viewer/components/pocket-server-task.tsx b/frontend/client/viewer/components/pocket-server-task.tsx
index ec6efb8f..4b996a03 100644
--- a/frontend/client/viewer/components/pocket-server-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-task.tsx
@@ -1,7 +1,7 @@
 import React from "react";
 import { LoadingButton } from '@mui/lab';
 import { Modal, Box, Typography, TextField } from "@mui/material";
-import { PocketData, ServerTaskType } from '../../custom-types';
+import { PocketData, ServerTaskData, ServerTaskType } from '../../custom-types';
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 
@@ -12,7 +12,8 @@ export default class PocketServerTask extends React.Component
         pocket: PocketData,
         plugin: PluginUIContext,
         taskType: ServerTaskType,
-        prediction: PredictionInfo
+        prediction: PredictionInfo,
+        serverTasks: ServerTaskData[]
     }, {
         responseData: any, //this may be changed to any type (the best way is to define some interface)
         computed: boolean,
@@ -61,11 +62,16 @@ export default class PocketServerTask extends React.Component
                     }).then(res => res.json()).catch(err => console.log(err));
                 }
 
-                let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
-                //TODO: handle error in a better way
+                //check if the task is finished
+                let matchingTasks = (this.props.serverTasks.filter((e: any) => e["data"]["hash"] === this.state.hash));
 
-                if((json["tasks"].filter((e: any) => e["data"]["hash"] === this.state.hash)[0]["status"]) !== "successful") {
-                    setTimeout(() => this.clickCompute(false), 1000);
+                if(matchingTasks.length === 0) {
+                    setTimeout(() => this.clickCompute(false), 2000);
+                    return;
+                }
+
+                if(matchingTasks[0]["status"] !== "successful") {
+                    setTimeout(() => this.clickCompute(false), 2000);
                     return;
                 }
 
@@ -149,19 +155,6 @@ export default class PocketServerTask extends React.Component
                         </Box>
                         </Modal>
                     </div>
-
-                    /*
-                    <LoadingButton
-                        size="small"
-                        onClick={this.handleClick}
-                        loading={this.state.loading}
-                        variant="contained"
-                        style={{float: "right", marginLeft: "1rem"}}
-                    >
-                        {!this.state.computed && "Compute"}
-                        {this.state.computed && "Computed"}
-                    </LoadingButton>
-                */
                 }
                 {
                     this.state.computed &&
diff --git a/frontend/client/viewer/components/pocket.tsx b/frontend/client/viewer/components/pocket.tsx
index db3a5666..7fd33cd2 100644
--- a/frontend/client/viewer/components/pocket.tsx
+++ b/frontend/client/viewer/components/pocket.tsx
@@ -1,5 +1,5 @@
 import React from "react";
-import { PocketData } from "../../custom-types";
+import { PocketData, ServerTaskData } from "../../custom-types";
 import DraggableDialog from './draggable-dialog'
 import PocketDetails from "./pocket-details";
 
@@ -16,7 +16,8 @@ export default class Pocket extends React.Component
     focusPocket: (index: number) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
     plugin: PluginUIContext,
-    prediction: PredictionInfo
+    prediction: PredictionInfo,
+    serverTasks: ServerTaskData[]
   }, {
     visible: boolean,
     details: boolean,
@@ -143,12 +144,12 @@ export default class Pocket extends React.Component
               </div>
             </div>
           </div>
-          {this.state.visible && <PocketDetails pocket={pocket} inDialog={false} plugin={this.props.plugin} prediction={this.props.prediction}/>}
+          {this.state.visible && <PocketDetails pocket={pocket} inDialog={false} plugin={this.props.plugin} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>}
           {this.state.visible && <div className="card-footer" style={{"padding": "0.5rem",}}>
             <div className="container" style={{"padding": 0}}>
               <div className="row">
                 <div className="col-3">
-                  <DraggableDialog pocket={this.props.pocket} plugin={this.props.plugin} pocketTextColor={this.state.pocketTextColor} pocketHeaderColor={pocketColor} prediction={this.props.prediction}/>
+                  <DraggableDialog pocket={this.props.pocket} plugin={this.props.plugin} pocketTextColor={this.state.pocketTextColor} pocketHeaderColor={pocketColor} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>
                 </div>
                 <div className="col-3">
                   <button
diff --git a/frontend/client/viewer/components/task-list.tsx b/frontend/client/viewer/components/task-list.tsx
index 5dceb946..e6413a56 100644
--- a/frontend/client/viewer/components/task-list.tsx
+++ b/frontend/client/viewer/components/task-list.tsx
@@ -2,31 +2,16 @@ import React from "react";
 import { PredictionInfo } from "../../prankweb-api";
 
 import "bootstrap-icons/font/bootstrap-icons.css";
+import { ServerTaskData } from "../../custom-types";
 
 export default class TaskList extends React.Component<
     {
         prediction: PredictionInfo
-    },
-    {
-        tasks: any
-    }> {
+        tasks: ServerTaskData[]
+    },{}> {
   
     constructor(props: any) {
         super(props);
-        this.getTaskList = this.getTaskList.bind(this);
-        this.state = {tasks: []};
-    }
-
-    componentDidMount() {
-        this.getTaskList();
-    }
-
-    async getTaskList() {
-        let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
-        //let json = {"tasks": [{"id": 0, "created": "2023-03-10T18:04:23", "lastChange": "2023-03-10T18:04:23", "status": "successful", "data": {"hash": "SOME_HASH", "pocket": "1"}}], "identifier": "2SRC"};
-        //TODO: handle error in a better way
-        if(json) this.setState({tasks: json["tasks"]});
-        setTimeout(() => this.getTaskList(), 7000);
     }
 
     render() {
@@ -36,7 +21,7 @@ export default class TaskList extends React.Component<
                     <h3>Tasks</h3>
                 </div>
                 <ul className="list-group list-group-flush">
-                    {this.state.tasks.map((task: any, index: any) => {
+                    {this.props.tasks.map((task: any, index: any) => {
                         if(task["status"] === "successful") {
                             return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]}`}</li>
                         }

From bbcdd80b6d993108e38e093c2a6c159be711927f Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 13 Mar 2023 13:41:45 +0100
Subject: [PATCH 035/154] Dockerfile node update

---
 gateway/Dockerfile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/gateway/Dockerfile b/gateway/Dockerfile
index 0955cfc0..767b8469 100644
--- a/gateway/Dockerfile
+++ b/gateway/Dockerfile
@@ -1,7 +1,7 @@
 #
 # Build web-application.
 #
-FROM node:17.2-bullseye AS frontend
+FROM node:19.7-bullseye AS frontend
 
 ARG GOOGLE_ANALYTICS
 

From 82c5a32489ff1d798d91e36f58cbf29bf998ecac Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 13 Mar 2023 14:18:15 +0100
Subject: [PATCH 036/154] Some server task changes

---
 frontend/client/custom-types.ts               |  3 +-
 frontend/client/viewer/application.tsx        | 15 +++++++--
 .../viewer/components/pocket-details.tsx      | 16 +++++++++-
 .../components/pocket-running-tasks.tsx       | 32 +++++++++++++++++++
 .../viewer/components/pocket-server-task.tsx  | 20 ++++++++----
 5 files changed, 74 insertions(+), 12 deletions(-)
 create mode 100644 frontend/client/viewer/components/pocket-running-tasks.tsx

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index abddfb25..dfcfcb5f 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -233,5 +233,6 @@ export interface ServerTaskData {
     created: string;
     lastChange: string;
     status: string;
-    data: any;
+    data: any; //initial data
+    responseData: any;
 }    
\ No newline at end of file
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index d83c37dd..8fc77559 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -10,7 +10,7 @@ import PocketList from "./components/pocket-list";
 import TaskList from "./components/task-list";
 
 import { sendDataToPlugins } from './data-loader';
-import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState } from "../custom-types";
+import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState, ServerTaskData } from "../custom-types";
 
 import { DefaultPluginUISpec } from 'molstar/lib/mol-plugin-ui/spec';
 import { createPluginUI } from 'molstar/lib/mol-plugin-ui';
@@ -193,8 +193,17 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
   async getTaskList() {
     let json = await fetch(`./api/v2/sample/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
     //let json = {"tasks": [{"id": 0, "created": "2023-03-10T18:04:23", "lastChange": "2023-03-10T18:04:23", "status": "successful", "data": {"hash": "SOME_HASH", "pocket": "1"}}], "identifier": "2SRC"};
-    //TODO: handle error in a better way
-    if(json) this.setState({serverTasks: json["tasks"]});
+    //TODO: handle error in a better way, but we do not really care if the poll fails sometimes
+    if(json) {
+      //append the new tasks to the existing ones
+      let newTasks: ServerTaskData[] = this.state.serverTasks;
+      json["tasks"].forEach((task: any) => {
+        if(!newTasks.find((t: any) => t.id === task.id)) {
+          newTasks.push(task);
+        }
+      });
+      this.setState({serverTasks: newTasks});
+    }
     setTimeout(() => this.getTaskList(), 7000);
   }
 
diff --git a/frontend/client/viewer/components/pocket-details.tsx b/frontend/client/viewer/components/pocket-details.tsx
index 374dd298..61869620 100644
--- a/frontend/client/viewer/components/pocket-details.tsx
+++ b/frontend/client/viewer/components/pocket-details.tsx
@@ -5,6 +5,7 @@ import PocketClientTask from "./pocket-client-task";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import PocketServerTask from "./pocket-server-task";
 import { PredictionInfo } from "../../prankweb-api";
+import RunningTasks from "./pocket-running-tasks";
 
 export default class PocketDetails extends React.Component
     <{
@@ -13,13 +14,25 @@ export default class PocketDetails extends React.Component
         plugin: PluginUIContext,
         prediction: PredictionInfo
         serverTasks: ServerTaskData[]
-    }, {}> {
+    }, {
+        serverTasks: ServerTaskData[]
+        //updated: boolean
+    }> {
 
     constructor(props: any) {
         super(props);
+        this.state = {serverTasks: this.props.serverTasks};
         this.checkValidValue = this.checkValidValue.bind(this);
     }
 
+    componentDidUpdate(prevProps: any){
+        if(prevProps.serverTasks !== this.props.serverTasks){
+            this.setState({
+                serverTasks: this.props.serverTasks
+            });
+        }
+    }
+
     checkValidValue(data: number | undefined) {
         //here double equal sign is used intentionally
         if(data == undefined || data == 0) return false;
@@ -40,6 +53,7 @@ export default class PocketDetails extends React.Component
                 {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume} prediction={this.props.prediction}/>}
                 {this.props.inDialog && <PocketServerTask inDialog={this.props.inDialog} title="Sample" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>}
                 {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Total sample tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.SampleTaskCount} prediction={this.props.prediction}/>}
+                {this.props.inDialog && <RunningTasks inDialog={this.props.inDialog} serverTasks={this.state.serverTasks} pocket={this.props.pocket}/>}
            </div>
         );
     }
diff --git a/frontend/client/viewer/components/pocket-running-tasks.tsx b/frontend/client/viewer/components/pocket-running-tasks.tsx
new file mode 100644
index 00000000..177e33c3
--- /dev/null
+++ b/frontend/client/viewer/components/pocket-running-tasks.tsx
@@ -0,0 +1,32 @@
+import React from "react";
+import { PocketData, ServerTaskData } from "../../custom-types";
+import PocketProperty from "./pocket-property";
+
+export default class RunningTasks extends React.Component
+    <{
+        pocket: PocketData,
+        inDialog: boolean,
+        serverTasks: ServerTaskData[]
+    }, {}> {
+
+    constructor(props: any) {
+        super(props);
+    }
+
+    render() {
+        return (
+            <div style={{"display": "inline"}}>
+                {this.props.inDialog && this.props.serverTasks.map((e: ServerTaskData, index) => {
+                    if(e.responseData && e.data.pocket === this.props.pocket.rank) {
+                        return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Sample " + e.data.hash} data={
+                            e.responseData.pockets.find((p: any) => p.rank === this.props.pocket.rank)?.count
+                        }/>
+                    }
+                    else if(e.status === "running" || e.status === "queued") {
+                        return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Sample " + e.data.hash} data={"running"}/>
+                    }
+                })}
+           </div>
+        );
+    }
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-server-task.tsx b/frontend/client/viewer/components/pocket-server-task.tsx
index 4b996a03..220c0645 100644
--- a/frontend/client/viewer/components/pocket-server-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-task.tsx
@@ -41,9 +41,7 @@ export default class PocketServerTask extends React.Component
 
                     //then look if the task already exists
                     //TODO: should we check this here or in the backend?
-                    let json = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/tasks`, {cache: "no-store"}).then(res => res.json())
-                        .catch(err => { console.log(err); });
-                    if(json && (json["tasks"].filter((e: any) => e["data"]["hash"] === this.state.hash)).length > 0) {
+                    if(this.props.serverTasks && (this.props.serverTasks.filter((e: any) => e["data"]["hash"] === this.state.hash && e["data"]["pocket"] === this.props.pocket.rank)).length > 0) {
                         this.clickCompute(false);
                         return;
                     }
@@ -59,19 +57,22 @@ export default class PocketServerTask extends React.Component
                             "hash": hash,
                             "pocket": this.props.pocket.rank,
                         }),
-                    }).then(res => res.json()).catch(err => console.log(err));
+                    }).then(res => res.json()).catch(err => {
+                        console.log(err);
+                        this.clickCompute(true); //repeat the request
+                    });
                 }
 
                 //check if the task is finished
-                let matchingTasks = (this.props.serverTasks.filter((e: any) => e["data"]["hash"] === this.state.hash));
+                let matchingTasks = (this.props.serverTasks.filter((e: any) => e["data"]["hash"] === this.state.hash && e["data"]["pocket"] === this.props.pocket.rank));
 
                 if(matchingTasks.length === 0) {
-                    setTimeout(() => this.clickCompute(false), 2000);
+                    setTimeout(() => this.clickCompute(false), 1000);
                     return;
                 }
 
                 if(matchingTasks[0]["status"] !== "successful") {
-                    setTimeout(() => this.clickCompute(false), 2000);
+                    setTimeout(() => this.clickCompute(false), 1000);
                     return;
                 }
 
@@ -85,11 +86,16 @@ export default class PocketServerTask extends React.Component
                         "hash": this.state.hash,
                     }
                 )}).then(res => res.json()).catch(err => console.log(err));
+                if(!data) {
+                    setTimeout(() => this.clickCompute(false), 3000);
+                    return;
+                }
                 //TODO: handle error in a better way
                 const dataWrapper = {
                     "type": ServerTaskType.Sample,
                     "pockets": data
                 }
+                matchingTasks[0]["responseData"] = dataWrapper;
                 this.setState({loading: false, computed: true, responseData: dataWrapper});
                 break;
             default:

From 46d02effaa3ee3195fe18206713a86294799e4ba Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 13 Mar 2023 14:51:09 +0100
Subject: [PATCH 037/154] Added toggling for task list

---
 .../client/viewer/components/task-list.tsx    | 74 +++++++++++++++----
 1 file changed, 59 insertions(+), 15 deletions(-)

diff --git a/frontend/client/viewer/components/task-list.tsx b/frontend/client/viewer/components/task-list.tsx
index e6413a56..6227bd1f 100644
--- a/frontend/client/viewer/components/task-list.tsx
+++ b/frontend/client/viewer/components/task-list.tsx
@@ -8,29 +8,73 @@ export default class TaskList extends React.Component<
     {
         prediction: PredictionInfo
         tasks: ServerTaskData[]
-    },{}> {
+    },{
+        expanded: boolean
+    }> {
   
     constructor(props: any) {
         super(props);
+        this.toggleExpanded = this.toggleExpanded.bind(this);
+        this.state = {expanded: false};
+    }
+
+    toggleExpanded() {
+        this.setState({expanded: !this.state.expanded});
     }
 
     render() {
         return (
-            <div className="card control-box my-2">
-                <div className="card-header">
-                    <h3>Tasks</h3>
-                </div>
-                <ul className="list-group list-group-flush">
-                    {this.props.tasks.map((task: any, index: any) => {
-                        if(task["status"] === "successful") {
-                            return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]}`}</li>
-                        }
-                        else if(task["status"] === "running") {
-                            return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]} running`}</li>
-                        }
-                    })}
-                </ul>
+          <div className="card my-2">
+            <div className="card-header">
+              <h3 style={{"margin": "0"}}>
+                Tasks
+                <button
+                  type="button"
+                  className="btn btn-default btn-icon-right"
+                  title="Show/Hide tools."
+                  onClick={this.toggleExpanded}
+                >
+                {this.state.expanded ? 
+                <i className="bi bi-caret-up" style={{"width": "1em"}}></i>
+                :
+                <i className="bi bi-caret-down" style={{"width": "1em"}}></i>
+                }
+                </button>
+              </h3>
+            </div>
+            {this.state.expanded && <div className="card-body">
+              <TaskListContent
+                prediction={this.props.prediction}
+                tasks={this.props.tasks}
+              />
             </div>
+            }
+          </div>
+        );
+      }
+}
+
+class TaskListContent extends React.Component<{
+    prediction: PredictionInfo
+    tasks: ServerTaskData[]
+  }, {}> {
+
+    constructor(props: any) {
+      super(props);
+    }
+
+    render() {
+        return (
+            <ul className="list-group list-group-flush">
+                {this.props.tasks.map((task: any, index: any) => {
+                    if(task["status"] === "successful") {
+                        return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]}`}</li>
+                    }
+                    else if(task["status"] === "running") {
+                        return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]} running`}</li>
+                    }
+                })}
+            </ul>
         )
     }
 }
\ No newline at end of file

From 5eb7f68a6067657227497250fed6406f7074682e Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 20 Mar 2023 15:53:10 +0100
Subject: [PATCH 038/154] Changed tasks

---
 frontend/client/viewer/components/pocket-running-tasks.tsx | 2 +-
 frontend/client/viewer/components/task-list.tsx            | 3 +++
 2 files changed, 4 insertions(+), 1 deletion(-)

diff --git a/frontend/client/viewer/components/pocket-running-tasks.tsx b/frontend/client/viewer/components/pocket-running-tasks.tsx
index 177e33c3..87c23d96 100644
--- a/frontend/client/viewer/components/pocket-running-tasks.tsx
+++ b/frontend/client/viewer/components/pocket-running-tasks.tsx
@@ -22,7 +22,7 @@ export default class RunningTasks extends React.Component
                             e.responseData.pockets.find((p: any) => p.rank === this.props.pocket.rank)?.count
                         }/>
                     }
-                    else if(e.status === "running" || e.status === "queued") {
+                    else if(e.data.pocket === this.props.pocket.rank && (e.status === "running" || e.status === "queued")) {
                         return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Sample " + e.data.hash} data={"running"}/>
                     }
                 })}
diff --git a/frontend/client/viewer/components/task-list.tsx b/frontend/client/viewer/components/task-list.tsx
index 6227bd1f..4058440d 100644
--- a/frontend/client/viewer/components/task-list.tsx
+++ b/frontend/client/viewer/components/task-list.tsx
@@ -73,6 +73,9 @@ class TaskListContent extends React.Component<{
                     else if(task["status"] === "running") {
                         return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]} running`}</li>
                     }
+                    else if(task["status"] === "queued") {
+                        return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]} queued`}</li>
+                    }
                 })}
             </ul>
         )

From 93f4f3b71d2625d0e0c8c8772514ae9edfd2bf48 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 20 Mar 2023 16:03:22 +0100
Subject: [PATCH 039/154] Docker-compose changes

---
 docker-compose-prankweb.yml | 2 +-
 docker-compose.yml          | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/docker-compose-prankweb.yml b/docker-compose-prankweb.yml
index fb550e28..f97145b0 100644
--- a/docker-compose-prankweb.yml
+++ b/docker-compose-prankweb.yml
@@ -59,7 +59,7 @@ services:
       args:
         UID: ${UID}
         GID: ${GID}
-    command: ["celery", "--app=celery_p2rank", "worker", "--concurrency=4", "--hostname=executor-p2rank"]
+    command: ["celery", "--app=celery_p2rank", "--queues=p2rank", "worker", "--concurrency=4", "--hostname=executor-p2rank"]
     environment:
       CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
       LOCK_DIRECTORY: "/data/prankweb/lock"
diff --git a/docker-compose.yml b/docker-compose.yml
index 4ed2d02e..542450f8 100644
--- a/docker-compose.yml
+++ b/docker-compose.yml
@@ -59,7 +59,7 @@ services:
       args:
         UID: ${UID:-5988}
         GID: ${GID:-5988}
-    command: ["celery", "--app=celery_p2rank", "worker", "--concurrency=4", "--hostname=executor-p2rank"]
+    command: ["celery", "--app=celery_p2rank", "--queues=p2rank", "worker", "--concurrency=4", "--hostname=executor-p2rank"]
     depends_on:
       rabbitmq:
         condition: service_healthy

From 203a2b100a05790b7e30134325109a77f292ec45 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 20 Mar 2023 16:59:23 +0100
Subject: [PATCH 040/154] Fixed Docker-compose files

---
 docker-compose-prankweb.yml | 2 +-
 docker-compose.yml          | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/docker-compose-prankweb.yml b/docker-compose-prankweb.yml
index f97145b0..bea7949c 100644
--- a/docker-compose-prankweb.yml
+++ b/docker-compose-prankweb.yml
@@ -59,7 +59,7 @@ services:
       args:
         UID: ${UID}
         GID: ${GID}
-    command: ["celery", "--app=celery_p2rank", "--queues=p2rank", "worker", "--concurrency=4", "--hostname=executor-p2rank"]
+    command: ["celery", "--app=celery_p2rank", "worker", "--queues=p2rank", "--concurrency=4", "--hostname=executor-p2rank"]
     environment:
       CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
       LOCK_DIRECTORY: "/data/prankweb/lock"
diff --git a/docker-compose.yml b/docker-compose.yml
index 542450f8..dfe31646 100644
--- a/docker-compose.yml
+++ b/docker-compose.yml
@@ -59,7 +59,7 @@ services:
       args:
         UID: ${UID:-5988}
         GID: ${GID:-5988}
-    command: ["celery", "--app=celery_p2rank", "--queues=p2rank", "worker", "--concurrency=4", "--hostname=executor-p2rank"]
+    command: ["celery", "--app=celery_p2rank", "worker", "--queues=p2rank", "--concurrency=4", "--hostname=executor-p2rank"]
     depends_on:
       rabbitmq:
         condition: service_healthy

From 391dfbc60cf7a09d6bcf07a517b9dc66b4b44db0 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 20 Mar 2023 23:34:42 +0100
Subject: [PATCH 041/154] Moved checking of task existence to backend

---
 executor-docking/run_task.py                             | 6 +++++-
 frontend/client/viewer/application.tsx                   | 1 -
 frontend/client/viewer/components/pocket-server-task.tsx | 7 -------
 web-server/src/sample_task.py                            | 5 +++++
 4 files changed, 10 insertions(+), 9 deletions(-)

diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
index 5165449f..ebc4ec98 100644
--- a/executor-docking/run_task.py
+++ b/executor-docking/run_task.py
@@ -39,8 +39,12 @@ def get_prediction_path(docking_directory: str):
 
 def execute_directory_task(directory: str, taskId: int):
     #print(os.listdir(os.path.join(directory, "..", "..", "..", "..")))
-    if not os.path.exists(directory) or not os.path.isdir(directory):
+
+    final_file = os.path.join(directory, str(taskId), "public", "result.json")
+
+    if not os.path.exists(directory) or not os.path.isdir(directory) or os.path.exists(final_file):
         return
+    
     #first update the status file
     status_file = os.path.join(directory, "info.json")
     status = _load_json(status_file)
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 8fc77559..d3e7af8f 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -192,7 +192,6 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
 
   async getTaskList() {
     let json = await fetch(`./api/v2/sample/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
-    //let json = {"tasks": [{"id": 0, "created": "2023-03-10T18:04:23", "lastChange": "2023-03-10T18:04:23", "status": "successful", "data": {"hash": "SOME_HASH", "pocket": "1"}}], "identifier": "2SRC"};
     //TODO: handle error in a better way, but we do not really care if the poll fails sometimes
     if(json) {
       //append the new tasks to the existing ones
diff --git a/frontend/client/viewer/components/pocket-server-task.tsx b/frontend/client/viewer/components/pocket-server-task.tsx
index 220c0645..2a558c67 100644
--- a/frontend/client/viewer/components/pocket-server-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-task.tsx
@@ -39,13 +39,6 @@ export default class PocketServerTask extends React.Component
                     const hash = this.state.formData;
                     this.setState({hash: hash});
 
-                    //then look if the task already exists
-                    //TODO: should we check this here or in the backend?
-                    if(this.props.serverTasks && (this.props.serverTasks.filter((e: any) => e["data"]["hash"] === this.state.hash && e["data"]["pocket"] === this.props.pocket.rank)).length > 0) {
-                        this.clickCompute(false);
-                        return;
-                    }
-
                     //if not, create a new task
                     await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/post`, {
                         method: 'POST',
diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index ddb07193..b7bb6c83 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -76,6 +76,11 @@ def post_task(self, identifier: str, data: dict):
 
             with open(os.path.join(directory, "info.json"), "r+") as f:
                 fileData = json.load(f)
+                #we check if the task already exists
+                for task in fileData["tasks"]:
+                    if task["data"] == data:
+                        return self._response_file(directory, "info.json")
+
                 taskinfo.taskId = len(fileData["tasks"])
                 fileData["tasks"].append(_create_info(taskinfo))
                 f.seek(0)

From a827e6d88009dfa58a1ce80ddc4de952831a6e53 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 25 Mar 2023 14:28:10 +0100
Subject: [PATCH 042/154] Docking executor code cleanup

---
 docker-compose.yml                 |  1 +
 executor-docking/Dockerfile        |  4 +--
 executor-docking/celery_docking.py | 13 +++----
 executor-docking/run_task.py       | 54 ++++++++++++++++++------------
 4 files changed, 40 insertions(+), 32 deletions(-)

diff --git a/docker-compose.yml b/docker-compose.yml
index dfe31646..31fac70e 100644
--- a/docker-compose.yml
+++ b/docker-compose.yml
@@ -77,6 +77,7 @@ services:
       args:
         UID: ${UID}
         GID: ${GID}
+    command: ["celery", "--app=celery_docking", "worker", "--queues=docking", "--concurrency=4", "--hostname=executor-docking"]
     environment:
       CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
     restart: unless-stopped
diff --git a/executor-docking/Dockerfile b/executor-docking/Dockerfile
index be69c747..b5f3f887 100644
--- a/executor-docking/Dockerfile
+++ b/executor-docking/Dockerfile
@@ -1,5 +1,5 @@
 #
-# executor
+# executor-docking
 #
 
 FROM debian:bookworm-20230208
@@ -44,5 +44,3 @@ RUN chmod a+x ./run_task.py
 WORKDIR /opt/executor-docking
 
 USER ${UID}:${GID}
-
-CMD ["celery", "--app=celery_docking", "worker", "--queues=docking", "--concurrency=4", "--hostname=executor-docking-p2rank"]
diff --git a/executor-docking/celery_docking.py b/executor-docking/celery_docking.py
index 4b36ce08..ab233202 100644
--- a/executor-docking/celery_docking.py
+++ b/executor-docking/celery_docking.py
@@ -7,19 +7,16 @@
 
 if "CELERY_BROKER_URL" in os.environ:
     prankweb.conf.update({
-        "broker_url":
-            os.environ["CELERY_BROKER_URL"]
+        "broker_url": os.environ["CELERY_BROKER_URL"]
     })
 elif "CELERY_BROKER_PATH" in os.environ:
+    folder = os.environ["CELERY_BROKER_PATH"]
     prankweb.conf.update({
         "broker_url": "filesystem://",
         "broker_transport_options": {
-            "data_folder_in":
-                os.environ["CELERY_BROKER_PATH"] + "/queue/",
-            "data_folder_out":
-                os.environ["CELERY_BROKER_PATH"] + "/queue/",
-            "data_folder_processed":
-                os.environ["CELERY_BROKER_PATH"] + "/processed/"
+            "data_folder_in": folder + "/queue/",
+            "data_folder_out": folder + "/queue/",
+            "data_folder_processed": folder + "/processed/"
         },
     })
 
diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
index 5165449f..39633884 100644
--- a/executor-docking/run_task.py
+++ b/executor-docking/run_task.py
@@ -9,22 +9,35 @@
 import json
 import time
 
+"""
+A class to represent a task status. 
+Notice that those values are written to the info.json file that is used by the frontend,
+so any changes here should be reflected in the frontend as well.
+"""
 class Status(enum.Enum):
     QUEUED = "queued"
     RUNNING = "running"
     FAILED = "failed"
     SUCCESSFUL = "successful"
 
+"""
+Method to load a json file from a given path.
+"""
 def _load_json(path: str):
     with open(path, encoding="utf-8") as stream:
         return json.load(stream)
 
+"""
+Method to save the status file. It will update the lastChange field with the current time.
+"""
 def _save_status_file(path: str, status: any, taskId: int):
     now = datetime.datetime.today()
     status["tasks"][taskId]["lastChange"] = now.strftime('%Y-%m-%dT%H:%M:%S')
     _save_json(path, status)
 
-
+"""
+Method to save a json file to a given path.
+"""
 def _save_json(path: str, content: any):
     path_swp = path + ".swp"
     if(os.path.exists(path_swp)):
@@ -33,14 +46,20 @@ def _save_json(path: str, content: any):
         json.dump(content, stream, ensure_ascii=True)
     os.replace(path_swp, path)
 
+"""
+Method to get the path to the prediction file from the docking directory.
+"""
 def get_prediction_path(docking_directory: str):
     #currently assuming that the docking and predictions paths are different just by the name
     return os.path.join(str.replace(docking_directory, "docking", "predictions"), "public", "prediction.json")
 
+"""
+Method to execute a task for a given directory and a given taskId.
+"""
 def execute_directory_task(directory: str, taskId: int):
-    #print(os.listdir(os.path.join(directory, "..", "..", "..", "..")))
     if not os.path.exists(directory) or not os.path.isdir(directory):
         return
+    
     #first update the status file
     status_file = os.path.join(directory, "info.json")
     status = _load_json(status_file)
@@ -49,18 +68,17 @@ def execute_directory_task(directory: str, taskId: int):
     _save_status_file(status_file, status, taskId)
 
     #then load the prediction file
-    pred_path = get_prediction_path(directory)
-    prediction = _load_json(pred_path)
+    prediction = _load_json(get_prediction_path(directory))
 
-    #parse the prediction file and do some calculations
-    obj = []
+    #parse the prediction file and do some calculations - in this case just counting the number of residues per pocket
+    result = []
     for pocket in prediction["pockets"]:
-        obj.append({
+        result.append({
             "rank": pocket["rank"],
             "count": len(pocket["residues"])
         })
     
-    final_obj = json.dumps(obj)
+    result_json = json.dumps(result)
 
     #save the result file
     os.makedirs(os.path.join(directory, str(taskId), "public"), exist_ok=True)
@@ -68,25 +86,19 @@ def execute_directory_task(directory: str, taskId: int):
 
     with open(result_file, "w", encoding="utf-8") as stream:
         try:
-            stream.write(final_obj)
+            stream.write(result_json)
         finally:
             stream.flush()
     
-    #update the status file
+    #update the status file, reload it first to make sure we don't overwrite any changes
+    status = _load_json(status_file)
+    
     status["tasks"][taskId]["status"] = Status.SUCCESSFUL.value
     _save_status_file(status_file, status, taskId)
 
-    """
-    log_file = os.path.join(directory, "logTest")
-    with open(log_file, "w", encoding="utf-8") as stream:
-        try:
-            stream.write(f"Starting task at {datetime.datetime.now()}")
-            stream.write(f"Directory: {directory}")
-            stream.write(f"Prediction: {prediction}")
-        finally:
-            stream.flush()
-    """
-
+"""
+Default main method.
+"""
 def main(arguments):
     pass
 

From ae0a432e9a87491a0ded6d43efb5a28976b9dd07 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 25 Mar 2023 15:20:56 +0100
Subject: [PATCH 043/154] Code cleanup for Python files

---
 executor-docking/run_task.py    |  43 ++++++------
 web-server/src/celery_client.py |  13 ++--
 web-server/src/commons.py       |  10 +++
 web-server/src/database.py      |   7 +-
 web-server/src/example_post.py  |  13 ----
 web-server/src/example_post2.py |  13 ----
 web-server/src/sample_task.py   | 121 +++++++++++++++++++++++---------
 7 files changed, 124 insertions(+), 96 deletions(-)
 create mode 100644 web-server/src/commons.py
 delete mode 100644 web-server/src/example_post.py
 delete mode 100644 web-server/src/example_post2.py

diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
index 39633884..4961fb58 100644
--- a/executor-docking/run_task.py
+++ b/executor-docking/run_task.py
@@ -9,36 +9,36 @@
 import json
 import time
 
-"""
-A class to represent a task status. 
-Notice that those values are written to the info.json file that is used by the frontend,
-so any changes here should be reflected in the frontend as well.
-"""
 class Status(enum.Enum):
+    """
+    A class to represent a task status. 
+    Notice that those values are written to the info.json file that is used by the frontend,
+    so any changes here should be reflected in the frontend as well.
+    """
     QUEUED = "queued"
     RUNNING = "running"
     FAILED = "failed"
     SUCCESSFUL = "successful"
 
-"""
-Method to load a json file from a given path.
-"""
 def _load_json(path: str):
+    """
+    Method to load a json file from a given path.
+    """
     with open(path, encoding="utf-8") as stream:
         return json.load(stream)
 
-"""
-Method to save the status file. It will update the lastChange field with the current time.
-"""
 def _save_status_file(path: str, status: any, taskId: int):
+    """
+    Method to save the status file. It will update the lastChange field with the current time.
+    """
     now = datetime.datetime.today()
     status["tasks"][taskId]["lastChange"] = now.strftime('%Y-%m-%dT%H:%M:%S')
     _save_json(path, status)
 
-"""
-Method to save a json file to a given path.
-"""
 def _save_json(path: str, content: any):
+    """
+    Method to save a json file to a given path.
+    """
     path_swp = path + ".swp"
     if(os.path.exists(path_swp)):
         time.sleep(1)
@@ -46,17 +46,17 @@ def _save_json(path: str, content: any):
         json.dump(content, stream, ensure_ascii=True)
     os.replace(path_swp, path)
 
-"""
-Method to get the path to the prediction file from the docking directory.
-"""
 def get_prediction_path(docking_directory: str):
+    """
+    Method to get the path to the prediction file from the docking directory.
+    """
     #currently assuming that the docking and predictions paths are different just by the name
     return os.path.join(str.replace(docking_directory, "docking", "predictions"), "public", "prediction.json")
 
-"""
-Method to execute a task for a given directory and a given taskId.
-"""
 def execute_directory_task(directory: str, taskId: int):
+    """
+    Method to execute a task for a given directory and a given taskId.
+    """
     if not os.path.exists(directory) or not os.path.isdir(directory):
         return
     
@@ -96,9 +96,6 @@ def execute_directory_task(directory: str, taskId: int):
     status["tasks"][taskId]["status"] = Status.SUCCESSFUL.value
     _save_status_file(status_file, status, taskId)
 
-"""
-Default main method.
-"""
 def main(arguments):
     pass
 
diff --git a/web-server/src/celery_client.py b/web-server/src/celery_client.py
index fc4dca51..5088b670 100644
--- a/web-server/src/celery_client.py
+++ b/web-server/src/celery_client.py
@@ -12,19 +12,16 @@
 
 if "CELERY_BROKER_URL" in os.environ:
     prankweb.conf.update({
-        "broker_url":
-            os.environ["CELERY_BROKER_URL"]
+        "broker_url": os.environ["CELERY_BROKER_URL"]
     })
 elif "CELERY_BROKER_PATH" in os.environ:
+    folder = os.environ["CELERY_BROKER_PATH"]
     prankweb.conf.update({
         "broker_url": "filesystem://",
         "broker_transport_options": {
-            "data_folder_in":
-                os.environ["CELERY_BROKER_PATH"] + "/queue/",
-            "data_folder_out":
-                os.environ["CELERY_BROKER_PATH"] + "/queue/",
-            "data_folder_processed":
-                os.environ["CELERY_BROKER_PATH"] + "/processed/"
+            "data_folder_in": folder + "/queue/",
+            "data_folder_out": folder + "/queue/",
+            "data_folder_processed": folder + "/processed/"
         },
     })
 
diff --git a/web-server/src/commons.py b/web-server/src/commons.py
new file mode 100644
index 00000000..f828ec46
--- /dev/null
+++ b/web-server/src/commons.py
@@ -0,0 +1,10 @@
+#This file contains common structures and methods used by the web-server.
+
+extensions = {
+    ".json": "application/json",
+    ".csv": "text/csv",
+    ".zip": "application/zip"
+}
+
+if __name__ == "__main__":
+    pass
\ No newline at end of file
diff --git a/web-server/src/database.py b/web-server/src/database.py
index 63d31939..33d4eaba 100644
--- a/web-server/src/database.py
+++ b/web-server/src/database.py
@@ -4,12 +4,7 @@
 import flask
 import werkzeug.utils
 import abc
-
-extensions = {
-    ".json": "application/json",
-    ".csv": "text/csv",
-    ".zip": "application/zip",
-}
+from .commons import extensions
 
 
 class Database(metaclass=abc.ABCMeta):
diff --git a/web-server/src/example_post.py b/web-server/src/example_post.py
deleted file mode 100644
index 818e55d9..00000000
--- a/web-server/src/example_post.py
+++ /dev/null
@@ -1,13 +0,0 @@
-import requests
-
-# POST request
-url = 'http://localhost:8020/api/v2/sample/v3/2SRC/public/result.json'
-
-# send some data
-headers = {'Content-Type': 'multipart/form-data'}
-
-# send the request
-r = requests.post(url, headers=headers, json={"hash": "dobryden2"})
-
-# print the response
-print(r.text)
\ No newline at end of file
diff --git a/web-server/src/example_post2.py b/web-server/src/example_post2.py
deleted file mode 100644
index dd054031..00000000
--- a/web-server/src/example_post2.py
+++ /dev/null
@@ -1,13 +0,0 @@
-import requests
-
-# POST request
-url = 'http://localhost:8020/api/v2/sample/v3/2SRC/post'
-
-# send some data
-headers = {'Content-Type': 'multipart/form-data'}
-
-# send the request
-r = requests.post(url, headers=headers, json={"hash": "dobryden", "dataD": "12345"})
-
-# print the response
-print(r.text)
\ No newline at end of file
diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index ddb07193..2a2c6071 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -8,14 +8,9 @@
 import re
 import werkzeug.utils
 
+from .commons import extensions
 from .celery_client import submit_directory_for_sample_task
 
-extensions = {
-    ".json": "application/json",
-    ".csv": "text/csv",
-    ".zip": "application/zip",
-}
-
 @dataclasses.dataclass
 class TaskInfo:
     # Directory with given task.
@@ -24,27 +19,40 @@ class TaskInfo:
     identifier: str
     # Data for given task.
     data: typing.Optional[dict] = None
-    # Task numeric identifier.
+    # Task numeric identifier - decided by the server.
     taskId: typing.Optional[int] = None
 
 class SampleTask:
-    
-    def __init__(self, database_name: str):
-        self.name = database_name
-        self.root = os.path.join(self._get_sample_task_directory(), self.name)
+    """
+    Class for handling sample tasks. Prepares directories and files for given task to get executed by Celery.
+    """
+    # Database name.
+    database_name: str
+    # Root directory for all tasks.
+    root_path: str
 
-    def get_file_with_post_param(self, identifier: str, file_name: str, param: str):
-        directory = self._get_directory(identifier)
+    def __init__(self, database_name: str):
+        """
+        Constructor for SampleTask class, initializes the root path.
+        """
+        self.database_name = database_name
+        self.root_path = os.path.join(self._get_sample_task_directory(), self.database_name)
+
+    def get_file_with_post_param(self, prediction_id: str, file_name: str, data_hash: str):
+        """
+        Gets a file from a task with a given identifier and a given file name.
+        """
+        directory = self._get_directory(prediction_id)
         if directory is None or not os.path.isdir(directory):
             return "", 404
     
         try:
             #we have to find the task id in the info file
-            with open(os.path.join(directory, "info.json"), "r") as f:
+            with open(_info_file_str(directory), "r") as f:
                 found = False
                 fileData = json.load(f)
                 for task in fileData["tasks"]:
-                    if task["data"]["hash"] == param:
+                    if task["data"]["hash"] == data_hash:
                         directory = os.path.join(directory, str(task["id"]))
                         found = True
                         break
@@ -53,6 +61,8 @@ def get_file_with_post_param(self, identifier: str, file_name: str, param: str):
         
         except OSError:
             return "", 404
+        
+        #if we successfully found the task directory, we can return the file, if it exists
 
         public_directory = os.path.join(directory, "public")
         file_name = self._secure_filename(file_name)
@@ -63,18 +73,24 @@ def get_file_with_post_param(self, identifier: str, file_name: str, param: str):
     
     @staticmethod
     def _secure_filename(file_name: str) -> str:
-        """Sanitize given file name."""
+        """
+        Sanitizes the given file name.
+        """
         return werkzeug.utils.secure_filename(file_name)
 
-    def post_task(self, identifier: str, data: dict):
-        directory = self._get_directory(identifier)
+    def post_task(self, prediction_id: str, data: dict):
+        """
+        Posts a task with a given identifier and given data.
+        Updates/creates the info file, saves the input data and submits the task to Celery.
+        """
+        directory = self._get_directory(prediction_id)
         if directory is None:
             return "", 404
         if os.path.exists(directory):
             #if the info file exists, we have to append the new info to the existing file
-            taskinfo = TaskInfo(directory=directory, identifier=identifier, data=data)
+            taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data)
 
-            with open(os.path.join(directory, "info.json"), "r+") as f:
+            with open(_info_file(taskinfo), "r+") as f:
                 fileData = json.load(f)
                 taskinfo.taskId = len(fileData["tasks"])
                 fileData["tasks"].append(_create_info(taskinfo))
@@ -83,16 +99,19 @@ def post_task(self, identifier: str, data: dict):
             
             _save_input(taskinfo, data)
             submit_directory_for_sample_task(taskinfo.directory, taskinfo.taskId)
-            return self._response_file(directory, "info.json")
+            return self._response_file(taskinfo.directory, "info.json")
         
         #else we create a new info file
-        taskinfo = TaskInfo(directory=directory, identifier=identifier, data=data)
+        taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data)
 
         _save_input(taskinfo, data)
         return _create_sample_task_file(taskinfo)
     
-    def get_all_tasks(self, identifier: str):
-        directory = self._get_directory(identifier)
+    def get_all_tasks(self, prediction_id: str):
+        """
+        Returns the info file for a given prediction.
+        """
+        directory = self._get_directory(prediction_id)
         if directory is None:
             return "", 404
         if os.path.exists(directory):
@@ -100,19 +119,27 @@ def get_all_tasks(self, identifier: str):
         
         return "", 404
     
-    def _get_directory(self, identifier: str) -> typing.Optional[str]:
-        """Return directory for task with given identifier."""
-        if not re.match("[_,\w]+", identifier):
+    def _get_directory(self, prediction_id: str) -> typing.Optional[str]:
+        """
+        Returns a directory for a task with given prediction ID.
+        """
+        if not re.match("[_,\w]+", prediction_id):
             return None
-        directory = identifier[1:3]
-        return os.path.join(self.root, directory, identifier)
+        directory = prediction_id[1:3]
+        return os.path.join(self.root_path, directory, prediction_id)
     
     def _response_file(self, directory: str, file_name: str, mimetype=None):
+        """
+        Returns a file from a given directory.
+        """
         if mimetype is None:
             mimetype = self._mime_type(file_name)
         return flask.send_from_directory(directory, file_name, mimetype=mimetype)
 
     def _get_sample_task_directory(self) -> str:
+        """
+        Returns the root directory for all tasks.
+        """
         dc = os.environ.get(
             "PRANKWEB_DATA_DOCKING",
             # For local development.
@@ -122,32 +149,54 @@ def _get_sample_task_directory(self) -> str:
     
     @staticmethod
     def _mime_type(file_name: str) -> str:
-        """Detect file mime type."""
+        """
+        Detect file mime type.
+        """
         ext = file_name[file_name.rindex("."):]
         return extensions.get(ext, "text/plain")
 
 def _save_input(taskinfo: TaskInfo, data: dict):
-    """Save input data for given task."""
+    """
+    Save input data for given task.
+    """
     os.makedirs(os.path.join(taskinfo.directory, str(taskinfo.taskId)), exist_ok=True)
     with open(os.path.join(taskinfo.directory, str(taskinfo.taskId), "input.json"), "w+") as f:
         f.write(json.dumps(data))
 
 def _info_file(taskinfo: TaskInfo) -> str:
+    """
+    Returns a path to info file for given task.
+    """
     return os.path.join(taskinfo.directory, "info.json")
 
+def _info_file_str(directory: str) -> str:
+    """
+    Returns a path to info file for given task.
+    """
+    return os.path.join(directory, "info.json")
+
 def _prepare_prediction_directory(taskinfo: TaskInfo):
-    """Initialize content of a directory for given task."""
+    """
+    Initialize contents of a directory for given task.
+    This only happens once per prediction for one type of a task.
+    """
     taskinfo.taskId = 0
     info = _create_info(taskinfo)
     json_info_skeleton = {"tasks": [info], "identifier": taskinfo.identifier}
     _save_json(_info_file(taskinfo), json_info_skeleton)
     return info
 
-def _save_json(path: str, content):
+def _save_json(path: str, content: any):
+    """
+    Saves content as a JSON file.
+    """
     with open(path, "w", encoding="utf-8") as stream:
         json.dump(content, stream, ensure_ascii=True)
 
 def _create_info(taskinfo: TaskInfo):
+    """
+    Returns a JSON object with info about one task.
+    """
     now = datetime.datetime.today().strftime("%Y-%m-%dT%H:%M:%S")
     return {
         "id": taskinfo.taskId,
@@ -158,6 +207,9 @@ def _create_info(taskinfo: TaskInfo):
     }
 
 def _create_sample_task_file(taskinfo: TaskInfo, force=False):
+    """
+    Creates a directory for a task and initializes it.
+    """
     try:
         os.makedirs(taskinfo.directory, exist_ok=True)
     except OSError:
@@ -168,6 +220,9 @@ def _create_sample_task_file(taskinfo: TaskInfo, force=False):
     return flask.make_response(flask.jsonify(info), 201)
 
 def _prediction_can_not_be_created(taskinfo: TaskInfo):
+    """
+    Handles a situation when a prediction can not be created.
+    """
     # Not the best, but it is possible that someone else created
     # the task before us, so we wait some time, so they can finish the
     # initialization.

From 3c3c4a881b01ca90fbbedbc6354d173d1f501658 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 25 Mar 2023 17:28:17 +0100
Subject: [PATCH 044/154] Updated documentation for .ts files

---
 frontend/client/tasks/client-atoms-volume.ts     |  7 ++-----
 frontend/client/tasks/client-get-sample-tasks.ts | 14 +++++++++++++-
 2 files changed, 15 insertions(+), 6 deletions(-)

diff --git a/frontend/client/tasks/client-atoms-volume.ts b/frontend/client/tasks/client-atoms-volume.ts
index 1b7dc965..5073a219 100644
--- a/frontend/client/tasks/client-atoms-volume.ts
+++ b/frontend/client/tasks/client-atoms-volume.ts
@@ -3,6 +3,7 @@ import { PocketData, ClientTaskData, ClientTaskType, Point3D } from "../custom-t
 import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
 import qh from 'quickhull3d';
 
+// Cache for pocket volumes
 const pocketVolumes = new Map<string, number>();
 
 /**
@@ -41,16 +42,12 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
 
     const coords = getPocketAtomCoordinates(plugin, pocket.surface);
 
-    /*for(const coord of coords) {
-        console.log(`${coord.x} ${coord.y} ${coord.z}`);
-    }*/
-
     const points: Array<Array<number>> = [];
     coords.forEach(coord => points.push([coord.x, coord.y, coord.z]));
 
     const hull = qh(points); //compute the convex hull
 
-    const volumes = [];
+    const volumes: number[] = [];
     
     for(const face of hull) {
         volumes.push(computeTriangleVolume(coords[face[0]], coords[face[1]], coords[face[2]]));
diff --git a/frontend/client/tasks/client-get-sample-tasks.ts b/frontend/client/tasks/client-get-sample-tasks.ts
index 725be90a..00071840 100644
--- a/frontend/client/tasks/client-get-sample-tasks.ts
+++ b/frontend/client/tasks/client-get-sample-tasks.ts
@@ -1,9 +1,20 @@
 import { ClientTaskData, ClientTaskType } from "../custom-types";
 import { PredictionInfo } from "../prankweb-api";
 
+/**
+ * This method fetches the number of tasks associated with this prediction.
+ * @param prediction Prediction info
+ * @returns Data with a number of tasks
+*/
 export async function getSampleTaskCount(prediction: PredictionInfo): Promise<ClientTaskData> {
 
-    const json = await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/tasks`).then(res => res.json()).catch(err => { console.log(err); setTimeout(() => getSampleTaskCount(prediction), 1000)} );
+    const json = await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/tasks`)
+        .then(res => res.json())
+        .catch(err => { 
+            console.log(err);
+            setTimeout(() => getSampleTaskCount(prediction), 1000);
+        });
+
     if(json) {
         const numOfTasks = json["tasks"].length;
         return {
@@ -11,6 +22,7 @@ export async function getSampleTaskCount(prediction: PredictionInfo): Promise<Cl
             "type": ClientTaskType.SampleTaskCount
         };
     }
+    
     return {
         "numericValue": 0,
         "type": ClientTaskType.SampleTaskCount

From 817750d00beae5c11512e4636c7715d3e3be7dc6 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 25 Mar 2023 17:35:37 +0100
Subject: [PATCH 045/154] Dependencies update

---
 frontend/package-lock.json | 11234 ++++++++---------------------------
 frontend/package.json      |    50 +-
 2 files changed, 2650 insertions(+), 8634 deletions(-)

diff --git a/frontend/package-lock.json b/frontend/package-lock.json
index cef869a8..b81496bb 100644
--- a/frontend/package-lock.json
+++ b/frontend/package-lock.json
@@ -1,6 +1,6 @@
 {
   "name": "prankweb-frontend",
-  "lockfileVersion": 2,
+  "lockfileVersion": 3,
   "requires": true,
   "packages": {
     "": {
@@ -9,18 +9,18 @@
       "dependencies": {
         "@babel/preset-env": "^7.20.2",
         "@babel/preset-react": "^7.18.6",
-        "@emotion/react": "^11.10.5",
-        "@emotion/styled": "^11.10.5",
-        "@mui/lab": "^5.0.0-alpha.114",
-        "@mui/material": "^5.11.3",
-        "@rcsb/rcsb-saguaro": "^2.5.5",
-        "autoprefixer": "^10.4.13",
+        "@emotion/react": "^11.10.6",
+        "@emotion/styled": "^11.10.6",
+        "@mui/lab": "^5.0.0-alpha.124",
+        "@mui/material": "^5.11.14",
+        "@rcsb/rcsb-saguaro": "^2.5.9",
+        "autoprefixer": "^10.4.14",
         "babel-loader": "^9.1.2",
         "bootstrap": "^5.2.3",
         "bootstrap-icons": "^1.10.3",
         "clean-webpack-plugin": "^4.0.0",
         "copy-webpack-plugin": "^11.0.0",
-        "core-js": "^3.27.1",
+        "core-js": "^3.29.1",
         "cross-env": "^7.0.3",
         "css-loader": "^6.7.3",
         "express-http-proxy": "^1.6.3",
@@ -28,21 +28,21 @@
         "handlebars-loader": "^1.7.3",
         "html-loader": "^4.2.0",
         "html-webpack-plugin": "^5.5.0",
-        "mini-css-extract-plugin": "^2.7.2",
-        "molstar": "^3.28.0",
-        "postcss-loader": "^7.0.2",
+        "mini-css-extract-plugin": "^2.7.5",
+        "molstar": "^3.32.0",
+        "postcss-loader": "^7.1.0",
         "quickhull3d": "^2.1.0",
         "react": "^18.2.0",
         "react-dom": "^18.2.0",
         "react-draggable": "^4.4.5",
-        "react-icons": "^4.7.1",
-        "sass": "^1.57.1",
-        "sass-loader": "^13.2.0",
-        "style-loader": "^3.3.1",
+        "react-icons": "^4.8.0",
+        "sass": "^1.60.0",
+        "sass-loader": "^13.2.1",
+        "style-loader": "^3.3.2",
         "ts-loader": "^9.4.2",
-        "typescript": "^4.9.4",
+        "typescript": "^5.0.2",
         "underscore-template-loader": "^1.2.0",
-        "webpack": "^5.75.0",
+        "webpack": "^5.76.3",
         "webpack-cli": "^5.0.1",
         "webpack-merge": "^5.8.0",
         "webpackbar": "^5.0.2",
@@ -50,19 +50,19 @@
         "yaml": "^2.2.1"
       },
       "devDependencies": {
-        "@babel/core": "^7.20.12",
-        "@babel/eslint-parser": "^7.19.1",
-        "@types/react": "^18.0.26",
-        "@types/react-dom": "^18.0.10",
-        "babel-jest": "^29.3.1",
-        "eslint": "^8.31.0",
+        "@babel/core": "^7.21.3",
+        "@babel/eslint-parser": "^7.21.3",
+        "@types/react": "^18.0.29",
+        "@types/react-dom": "^18.0.11",
+        "babel-jest": "^29.5.0",
+        "eslint": "^8.36.0",
         "eslint-plugin-jest": "^27.2.1",
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       "integrity": "sha512-Hz/mrNwitNRh/HUAtM/VT/5VH+ygD6DV7mYKZAtHOrbs8U7lvPS6xf7EJKMF0uW1KJCl0H701g3ZGus+muE5vQ==",
-      "dev": true
+      "dev": true,
+      "engines": {
+        "node": ">=0.10.0"
+      }
     },
-    "wordwrap": {
+    "node_modules/wordwrap": {
       "version": "1.0.0",
       "resolved": "https://registry.npmjs.org/wordwrap/-/wordwrap-1.0.0.tgz",
       "integrity": "sha512-gvVzJFlPycKc5dZN4yPkP8w7Dc37BtP1yczEneOb4uq34pXZcvrtRTmWV8W+Ume+XCxKgbjM+nevkyFPMybd4Q=="
     },
-    "wrappy": {
+    "node_modules/wrappy": {
       "version": "1.0.2",
       "resolved": "https://registry.npmjs.org/wrappy/-/wrappy-1.0.2.tgz",
       "integrity": "sha512-l4Sp/DRseor9wL6EvV2+TuQn63dMkPjZ/sp9XkghTEbV9KlPS1xUsZ3u7/IQO4wxtcFB4bgpQPRcR3QCvezPcQ=="
     },
-    "write-file-atomic": {
+    "node_modules/write-file-atomic": {
       "version": "4.0.2",
       "resolved": "https://registry.npmjs.org/write-file-atomic/-/write-file-atomic-4.0.2.tgz",
       "integrity": "sha512-7KxauUdBmSdWnmpaGFg+ppNjKF8uNLry8LyzjauQDOVONfFLNKrKvQOxZ/VuTIcS/gge/YNahf5RIIQWTSarlg==",
       "dev": true,
-      "requires": {
+      "dependencies": {
         "imurmurhash": "^0.1.4",
         "signal-exit": "^3.0.7"
+      },
+      "engines": {
+        "node": "^12.13.0 || ^14.15.0 || >=16.0.0"
       }
     },
-    "xhr2": {
+    "node_modules/xhr2": {
       "version": "0.2.1",
       "resolved": "https://registry.npmjs.org/xhr2/-/xhr2-0.2.1.tgz",
-      "integrity": "sha512-sID0rrVCqkVNUn8t6xuv9+6FViXjUVXq8H5rWOH2rz9fDNQEd4g0EA2XlcEdJXRz5BMEn4O1pJFdT+z4YHhoWw=="
+      "integrity": "sha512-sID0rrVCqkVNUn8t6xuv9+6FViXjUVXq8H5rWOH2rz9fDNQEd4g0EA2XlcEdJXRz5BMEn4O1pJFdT+z4YHhoWw==",
+      "engines": {
+        "node": ">= 6"
+      }
+    },
+    "node_modules/xtend": {
+      "version": "4.0.2",
+      "resolved": "https://registry.npmjs.org/xtend/-/xtend-4.0.2.tgz",
+      "integrity": "sha512-LKYU1iAXJXUgAXn9URjiu+MWhyUXHsvfp7mcuYm9dSUKK0/CjtrUwFAxD82/mCWbtLsGjFIad0wIsod4zrTAEQ==",
+      "optional": true,
+      "engines": {
+        "node": ">=0.4"
+      }
     },
-    "yallist": {
+    "node_modules/yallist": {
       "version": "3.1.1",
       "resolved": "https://registry.npmjs.org/yallist/-/yallist-3.1.1.tgz",
       "integrity": "sha512-a4UGQaWPH59mOXUYnAG2ewncQS4i4F43Tv3JoAM+s2VDAmS9NsK8GpDMLrCHPksFT7h3K6TOoUNn2pb7RoXx4g=="
     },
-    "yaml": {
+    "node_modules/yaml": {
       "version": "2.2.1",
       "resolved": "https://registry.npmjs.org/yaml/-/yaml-2.2.1.tgz",
-      "integrity": "sha512-e0WHiYql7+9wr4cWMx3TVQrNwejKaEe7/rHNmQmqRjazfOP5W8PB6Jpebb5o6fIapbz9o9+2ipcaTM2ZwDI6lw=="
+      "integrity": "sha512-e0WHiYql7+9wr4cWMx3TVQrNwejKaEe7/rHNmQmqRjazfOP5W8PB6Jpebb5o6fIapbz9o9+2ipcaTM2ZwDI6lw==",
+      "engines": {
+        "node": ">= 14"
+      }
     },
-    "yocto-queue": {
+    "node_modules/yocto-queue": {
       "version": "0.1.0",
       "resolved": "https://registry.npmjs.org/yocto-queue/-/yocto-queue-0.1.0.tgz",
       "integrity": "sha512-rVksvsnNCdJ/ohGc6xgPwyN8eheCxsiLM8mxuE/t/mOVqJewPuO1miLpTHQiRgTKCLexL4MeAFVagts7HmNZ2Q==",
-      "dev": true
+      "dev": true,
+      "engines": {
+        "node": ">=10"
+      },
+      "funding": {
+        "url": "https://github.com/sponsors/sindresorhus"
+      }
     }
   }
 }
diff --git a/frontend/package.json b/frontend/package.json
index 249434e5..f07d8c41 100644
--- a/frontend/package.json
+++ b/frontend/package.json
@@ -10,18 +10,18 @@
   "dependencies": {
     "@babel/preset-env": "^7.20.2",
     "@babel/preset-react": "^7.18.6",
-    "@emotion/react": "^11.10.5",
-    "@emotion/styled": "^11.10.5",
-    "@mui/lab": "^5.0.0-alpha.114",
-    "@mui/material": "^5.11.3",
-    "@rcsb/rcsb-saguaro": "^2.5.5",
-    "autoprefixer": "^10.4.13",
+    "@emotion/react": "^11.10.6",
+    "@emotion/styled": "^11.10.6",
+    "@mui/lab": "^5.0.0-alpha.124",
+    "@mui/material": "^5.11.14",
+    "@rcsb/rcsb-saguaro": "^2.5.9",
+    "autoprefixer": "^10.4.14",
     "babel-loader": "^9.1.2",
     "bootstrap": "^5.2.3",
     "bootstrap-icons": "^1.10.3",
     "clean-webpack-plugin": "^4.0.0",
     "copy-webpack-plugin": "^11.0.0",
-    "core-js": "^3.27.1",
+    "core-js": "^3.29.1",
     "cross-env": "^7.0.3",
     "css-loader": "^6.7.3",
     "express-http-proxy": "^1.6.3",
@@ -29,21 +29,21 @@
     "handlebars-loader": "^1.7.3",
     "html-loader": "^4.2.0",
     "html-webpack-plugin": "^5.5.0",
-    "mini-css-extract-plugin": "^2.7.2",
-    "molstar": "^3.28.0",
-    "postcss-loader": "^7.0.2",
+    "mini-css-extract-plugin": "^2.7.5",
+    "molstar": "^3.32.0",
+    "postcss-loader": "^7.1.0",
     "quickhull3d": "^2.1.0",
     "react": "^18.2.0",
     "react-dom": "^18.2.0",
     "react-draggable": "^4.4.5",
-    "react-icons": "^4.7.1",
-    "sass": "^1.57.1",
-    "sass-loader": "^13.2.0",
-    "style-loader": "^3.3.1",
+    "react-icons": "^4.8.0",
+    "sass": "^1.60.0",
+    "sass-loader": "^13.2.1",
+    "style-loader": "^3.3.2",
     "ts-loader": "^9.4.2",
-    "typescript": "^4.9.4",
+    "typescript": "^5.0.2",
     "underscore-template-loader": "^1.2.0",
-    "webpack": "^5.75.0",
+    "webpack": "^5.76.3",
     "webpack-cli": "^5.0.1",
     "webpack-merge": "^5.8.0",
     "webpackbar": "^5.0.2",
@@ -51,19 +51,19 @@
     "yaml": "^2.2.1"
   },
   "devDependencies": {
-    "@babel/core": "^7.20.12",
-    "@babel/eslint-parser": "^7.19.1",
-    "@types/react": "^18.0.26",
-    "@types/react-dom": "^18.0.10",
-    "babel-jest": "^29.3.1",
-    "eslint": "^8.31.0",
+    "@babel/core": "^7.21.3",
+    "@babel/eslint-parser": "^7.21.3",
+    "@types/react": "^18.0.29",
+    "@types/react-dom": "^18.0.11",
+    "babel-jest": "^29.5.0",
+    "eslint": "^8.36.0",
     "eslint-plugin-jest": "^27.2.1",
-    "eslint-plugin-react": "^7.31.11",
-    "eslint-webpack-plugin": "^3.2.0",
+    "eslint-plugin-react": "^7.32.2",
+    "eslint-webpack-plugin": "^4.0.0",
     "exports-loader": "^4.0.0",
     "express": "^4.18.2",
     "imports-loader": "^4.0.1",
-    "webpack-dev-middleware": "^6.0.1",
+    "webpack-dev-middleware": "^6.0.2",
     "webpack-hot-middleware": "^2.25.3"
   }
 }

From 3dc280eaba3ea8c301ab95fa332d8ecd3255f4c4 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 25 Mar 2023 17:55:58 +0100
Subject: [PATCH 046/154] Documentation of some .ts files

---
 frontend/client/custom-types.ts |  8 ++++---
 frontend/client/prankweb-api.ts | 40 ++++++++++++++++++++++++++++++---
 2 files changed, 42 insertions(+), 6 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index dfcfcb5f..933685b9 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -207,6 +207,9 @@ export const DefaultPocketColors = [
     "DA74AD"
 ];
 
+/**
+ * These enums/interfaces are used to represent various client/server tasks and their data.
+ */
 export enum ClientTaskType {
     Volume = 0,
     SampleTaskCount = 1
@@ -226,13 +229,12 @@ export interface Point3D {
 export enum ServerTaskType {
     Sample = 0
 }
-
 export interface ServerTaskData {
     type?: ServerTaskType;
     id: string;
     created: string;
     lastChange: string;
     status: string;
-    data: any; //initial data
-    responseData: any;
+    data: any;          //initial data
+    responseData: any;  //response data
 }    
\ No newline at end of file
diff --git a/frontend/client/prankweb-api.ts b/frontend/client/prankweb-api.ts
index 0795c4ff..8683d424 100644
--- a/frontend/client/prankweb-api.ts
+++ b/frontend/client/prankweb-api.ts
@@ -1,9 +1,16 @@
+/**
+ * An enum containing the possible task statuses.
+ * Corresponds to values in the JSON files from the backend.
+ */
 export enum TaskStatus {
   queued = "queued",
   successful = "successful",
   failed = "failed",
 }
 
+/**
+ * Information about a prediction, as returned by the API.
+ */
 export interface PredictionInfo {
   id: string;
   database: string;
@@ -17,18 +24,27 @@ export interface PredictionInfo {
   }
 }
 
+/**
+ * A wrapper around the response from the API containing the status code and the content.
+ */
 export interface HttpWrap<T> {
   statusCode: number;
   content: T | null;
 }
 
+/**
+ * A method to fetch the prediction info from the API.
+ * @param database The database to fetch the prediction from.
+ * @param id The ID of the prediction.
+ * @returns A promise that resolves to the prediction info.
+ */
 export async function fetchPrediction(
   database: string, id: string
 ): Promise<HttpWrap<PredictionInfo>> {
   // We need to navigate to the root, and then we can request the data.
   const url = getApiEndpoint(database, id);
   const response = await fetch(url);
-  let result;
+  var result;
   try {
     result = await response.json();
   } catch {
@@ -43,10 +59,22 @@ export async function fetchPrediction(
   };
 }
 
-export function getApiEndpoint(database: string, code: string) {
-  return `./api/v2/prediction/${database}/${code.toUpperCase()}`;
+/**
+ * A method to get the API endpoint for a prediction.
+ * @param database The database to fetch the prediction from.
+ * @param id The ID of the prediction.
+ * @returns An URL to the API endpoint for the prediction.
+ */
+export function getApiEndpoint(database: string, id: string) {
+  return `./api/v2/prediction/${database}/${id.toUpperCase()}`;
 }
 
+/**
+ * A method to fetch the prediction log from the API.
+ * @param database The database to fetch the prediction from.
+ * @param id The ID of the prediction.
+ * @returns A promise that resolves to the prediction log.
+ */
 export async function fetchPredictionLog(
   database: string, id: string
 ): Promise<string> {
@@ -58,6 +86,12 @@ export async function fetchPredictionLog(
   return response.text();
 }
 
+/**
+ * A method to fetch the whole prediction ZIP file from the API.
+ * @param database The database to fetch the prediction from.
+ * @param id The ID of the prediction.
+ * @returns An URL to the ZIP file.
+ */
 export function getApiDownloadUrl({database, id}: PredictionInfo) {
   return `./api/v2/prediction/${database}/${id}/public/prankweb.zip`;
 }

From 6c56639fbdb39c9710f923d9e8816d09d3c119a0 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 25 Mar 2023 19:13:42 +0100
Subject: [PATCH 047/154] Documentation update

---
 frontend/client/viewer/application.tsx      | 26 +++++++++++++----
 frontend/client/viewer/data-loader.ts       | 11 +++++++
 frontend/client/viewer/molstar-visualise.ts | 10 +++++++
 frontend/client/viewer/rcsb-visualise.ts    | 32 ++++++++++-----------
 frontend/client/viewer/viewer.ts            | 15 +++++++---
 5 files changed, 68 insertions(+), 26 deletions(-)

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index d3e7af8f..02b91d92 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -18,6 +18,10 @@ import 'molstar/lib/mol-plugin-ui/skin/light.scss';
 import { RcsbFv, RcsbFvTrackDataElementInterface } from "@rcsb/rcsb-saguaro";
 import { highlightSurfaceAtomsInViewerLabelId, overPaintPolymer, updatePolymerView, showPocketInCurrentRepresentation } from './molstar-visualise';
 
+/**
+ * A function to render the actual PrankWeb viewer.
+ * @param predictionInfo Information about the prediction to be visualised.
+ */
 export async function renderProteinView(predictionInfo: PredictionInfo) {
   const wrapper = document.getElementById('application-molstar')!;
   const MolstarPlugin = await createPluginUI(wrapper, {
@@ -48,6 +52,9 @@ export async function renderProteinView(predictionInfo: PredictionInfo) {
     pocketsView={PocketsViewType.Surface_Atoms_Color} polymerView={PolymerViewType.Gaussian_Surface} polymerColor={PolymerColorType.Clean}/>);
 }
 
+/**
+ * A React component containing all of the components other than the Mol* and RCSB plugins.
+ */
 export class Application extends React.Component<ReactApplicationProps, ReactApplicationState> 
 {
   state = {
@@ -59,7 +66,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     "polymerColor": this.props.polymerColor,
     "isShowOnlyPredicted": false,
     "pluginRcsb": {} as RcsbFv,
-    "serverTasks": []
+    "serverTasks": [] // contains the list of server tasks requested by the user in this session
   };
 
   constructor(props: ReactApplicationProps) {
@@ -76,11 +83,14 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
   }
 
   componentDidMount() {
-    console.log("Application::componentDidMount");
+    //console.log("Application::componentDidMount");
     this.loadData();
     this.getTaskList();
   }
 
+  /**
+   * Loads the data from the server and sends them to the plugins.
+   */
   async loadData() {
     this.setState({
       "isLoading": true,
@@ -108,6 +118,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     });
   }
 
+  // The following functions are called by the child components to change the visualisation via the child components.
   onPolymerViewChange(value: PolymerViewType) {
     this.setState({"polymerView": value});
     updatePolymerView(value, this.props.molstarPlugin, this.state.isShowOnlyPredicted);
@@ -190,9 +201,13 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     //currently the residues are not de-selected on mouse out, could be potentially changed in the future
   }
 
+  /**
+   * Polls the server for the status of the tasks.
+   */
   async getTaskList() {
-    let json = await fetch(`./api/v2/sample/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"}).then(res => res.json()).catch(err => console.log(err));
-    //TODO: handle error in a better way, but we do not really care if the poll fails sometimes
+    let json = await fetch(`./api/v2/sample/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"})
+      .then(res => res.json())
+      .catch(); //we could handle the error in a better way, but we do not care if the poll fails sometimes
     if(json) {
       //append the new tasks to the existing ones
       let newTasks: ServerTaskData[] = this.state.serverTasks;
@@ -203,11 +218,12 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       });
       this.setState({serverTasks: newTasks});
     }
+    //poll again after 7 seconds
     setTimeout(() => this.getTaskList(), 7000);
   }
 
   render() {
-    console.log("Application::render");
+    //console.log("Application::render");
     if (this.state.isLoading) {
       return (
         <div>
diff --git a/frontend/client/viewer/data-loader.ts b/frontend/client/viewer/data-loader.ts
index 2deb32aa..39abb92f 100644
--- a/frontend/client/viewer/data-loader.ts
+++ b/frontend/client/viewer/data-loader.ts
@@ -46,6 +46,12 @@ export async function sendDataToPlugins(molstarPlugin: PluginUIContext, database
     return [prediction, rcsbPlugin];
 }
 
+/**
+ * Finds the indices of the residues in the structure.
+ * @param toBeFound Residues to be found
+ * @param allResidues All residues in the structure
+ * @returns Indices of the residues in the structure
+ */
 function getResidueIndices(toBeFound: string[], allResidues: string[]) {
     let final : number[] = [];
     toBeFound.forEach(residue => {
@@ -91,6 +97,11 @@ function computePocketConservationAndAFAverage(data: PredictionData) {
     return data;
   }
 
+/**
+ * Attempts to download a JSON file from a given URL.
+ * @param url URL
+ * @returns JSON file, if successful
+ */
 async function downloadJsonFromUrl(url: string) {
     try {
         const response = await fetch(url, {
diff --git a/frontend/client/viewer/molstar-visualise.ts b/frontend/client/viewer/molstar-visualise.ts
index dc81ed4f..dd470949 100644
--- a/frontend/client/viewer/molstar-visualise.ts
+++ b/frontend/client/viewer/molstar-visualise.ts
@@ -141,6 +141,7 @@ export function updatePolymerView(value: PolymerViewType, plugin: PluginUIContex
         }
     }
 
+    //lastly, show only the selected representation
     for(const element of polymerRepresentations) {
         if(element.type === value) {
             setSubtreeVisibility(plugin.state.data, element.representation.ref, false);
@@ -384,6 +385,11 @@ async function overPaintPocketsWithAlphaFold(plugin: PluginUIContext, prediction
     }
 }
 
+/**
+ * Computes the normalized conservation scores and saves them in the global conservationNormalized variable.
+ * @param prediction Prediction data
+ * @returns void
+ */
 function computeNormalizedConservation(prediction: PredictionData) {
     if(!prediction.structure.scores.conservation) return;
     //by the definition of conservation scoring the maximum is log_2(20)
@@ -581,6 +587,10 @@ async function createPocketFromJsonByAtoms(plugin: PluginUIContext, structure: S
     const atomsSelection = group2.apply(StateTransforms.Model.StructureSelectionFromExpression, {expression: atomsExpression});
     const color = Number("0x" + pocket.color);
 
+    //NOTE: the following piece of code could be transformed into a function,
+    //for better readability & clarity it is not done here
+    //moreover, the function would potentially depend on internal Mol* implementation
+
     //the first one selects the whole residues and does not color them -> for overpaints
     const repr_surface : StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'gaussian-surface',
diff --git a/frontend/client/viewer/rcsb-visualise.ts b/frontend/client/viewer/rcsb-visualise.ts
index 23e785cb..ae0135b0 100644
--- a/frontend/client/viewer/rcsb-visualise.ts
+++ b/frontend/client/viewer/rcsb-visualise.ts
@@ -3,6 +3,7 @@ import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionData, AlphaFoldColorsRcsb, AlphaFoldThresholdsRcsb, DefaultPocketColors } from '../custom-types';
 import { highlightInViewerLabelIdWithoutFocus, highlightInViewerAuthId } from "./molstar-visualise";
 
+//contains the last highlighted element
 let lastElement: number = -1;
 
 /**
@@ -66,13 +67,11 @@ function calculateViewerWidth() {
  * @param event Mouse event
  */
 function elementClicked(predictionData: PredictionData, molstarPlugin: PluginUIContext, trackData?: RcsbFvTrackDataElementInterface, event?: MouseEvent) {
-    if(trackData) {
-        if(predictionData) {
-            let element = predictionData.structure.indices[trackData.begin - 1];
-            if(element) {
-                let id = Number(element.substring(element.indexOf('_') + 1));
-                highlightInViewerAuthId(molstarPlugin, element[0], [id]);
-            }
+    if(trackData && predictionData) {
+        let element = predictionData.structure.indices[trackData.begin - 1];
+        if(element) {
+            let id = Number(element.substring(element.indexOf('_') + 1));
+            highlightInViewerAuthId(molstarPlugin, element[0], [id]);
         }
     }
 }
@@ -87,15 +86,13 @@ function onHighlight(data: PredictionData, molstarPlugin: PluginUIContext, track
     if(trackData.length === 0) return;
     lastElement = trackData[0].begin;
 
-    //first attempt to debounce the function
+    //100ms debounce
     setTimeout(() => {
-        if(trackData && trackData.length > 0 && lastElement === trackData[0].begin) {
-            if(data) {
-                let element = data.structure.indices[trackData[0].begin - 1];
-                if(element) {
-                    let id = Number(element.substring(element.indexOf('_') + 1));
-                    highlightInViewerLabelIdWithoutFocus(molstarPlugin, element[0], [id]);
-                }
+        if(data && trackData && trackData.length > 0 && lastElement === trackData[0].begin) {
+            let element = data.structure.indices[trackData[0].begin - 1];
+            if(element) {
+                let id = Number(element.substring(element.indexOf('_') + 1));
+                highlightInViewerLabelIdWithoutFocus(molstarPlugin, element[0], [id]);
             }
         }
     }, 100);
@@ -113,7 +110,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
         trackHeight: 20,
         trackColor: "#F9F9F9",
         displayType: RcsbFvDisplayTypes.SEQUENCE,
-        nonEmptyDisplay: true, //???
+        nonEmptyDisplay: true,
         rowTitle: "SEQUENCE",
         trackData: [{
             begin: 1,
@@ -126,7 +123,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
         const bindingData : RcsbFvTrackData = [];
 
         //create the blocks
-        //seems complicated but we need to create the "holes" as well
+        //we need to create the "holes" as well
         for(let i = 0; i < data.structure.binding.length; i++) {
             let firstElement = data.structure.binding[i];
             if(i < data.structure.binding.length - 1) {
@@ -159,6 +156,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
         for(let y = 0; y < data.pockets.length; y++) {
             //first we need to assign a color to a pocket
             data.pockets[y].color = pickColor(y);
+            
             //create the blocks with the same principle... 
             for(let i = 0; i < data.pockets[y].residues.length; i++) {
                 let firstElement = data.pockets[y].residues[i];
diff --git a/frontend/client/viewer/viewer.ts b/frontend/client/viewer/viewer.ts
index bb4c235c..3219891d 100644
--- a/frontend/client/viewer/viewer.ts
+++ b/frontend/client/viewer/viewer.ts
@@ -1,26 +1,33 @@
 import { renderProteinView } from "./application";
 
-import "../bootstrap.scss";
+//import "../bootstrap.scss";
 import { fetchPrediction } from "../prankweb-api";
 
+/**
+ * A function that handles wrong input.
+ */
 function handleError() {
     document.getElementById('message')!.style.display = 'block';
     document.getElementById('message-text')!.innerHTML = "<br/>Incomplete or incorrect task specification.<br/>Please go back to the <a href='/'>home page</a>.";
     document.getElementById('analyze')!.style.display = 'none';
 }
 
+/**
+ * A function that initializes the viewer.
+ * @returns void
+ */
 async function initialize() {
     const params = new URLSearchParams(window.location.search);
 
-    let id = params.get("id");
-    let database = params.get("database");
+    const id = params.get("id");
+    const database = params.get("database");
 
     if(id === null || database === null) {
         handleError();
         return;
     }
 
-    let predictionInfo = await fetchPrediction(database, id);
+    const predictionInfo = await fetchPrediction(database, id);
 
     if(predictionInfo.content === null) {
         handleError();

From 0fa693d00c1e274777a07ee24c87ad5c22c92c14 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 25 Mar 2023 19:35:32 +0100
Subject: [PATCH 048/154] Revert Bootstrap change

---
 frontend/client/viewer/viewer.ts | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/frontend/client/viewer/viewer.ts b/frontend/client/viewer/viewer.ts
index 3219891d..7f40b2d4 100644
--- a/frontend/client/viewer/viewer.ts
+++ b/frontend/client/viewer/viewer.ts
@@ -1,6 +1,6 @@
 import { renderProteinView } from "./application";
 
-//import "../bootstrap.scss";
+import "../bootstrap.scss";
 import { fetchPrediction } from "../prankweb-api";
 
 /**

From a2fde087b02f83d13b059b3b59c3d878e2f65f84 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 25 Mar 2023 23:06:53 +0100
Subject: [PATCH 049/154] Frontend code refactor

---
 frontend/client/custom-types.ts               | 13 ++-
 ...toms-volume.ts => client-atoms-volume.tsx} | 12 ++-
 ...e-tasks.ts => client-get-sample-tasks.tsx} | 12 ++-
 frontend/client/tasks/server-sample-task.tsx  | 68 +++++++++++++++
 frontend/client/viewer/application.tsx        | 15 +++-
 .../viewer/components/pocket-client-task.tsx  | 35 ++------
 .../viewer/components/pocket-details.tsx      | 26 +-----
 .../components/pocket-dialog-details.tsx      | 53 ++++++++++++
 .../components/pocket-running-tasks.tsx       | 10 +--
 ...sx => pocket-server-parametrized-task.tsx} | 82 +++----------------
 .../client/viewer/components/task-list.tsx    | 14 ++--
 web-server/src/sample_task.py                 |  6 +-
 12 files changed, 200 insertions(+), 146 deletions(-)
 rename frontend/client/tasks/{client-atoms-volume.ts => client-atoms-volume.tsx} (87%)
 rename frontend/client/tasks/{client-get-sample-tasks.ts => client-get-sample-tasks.tsx} (76%)
 create mode 100644 frontend/client/tasks/server-sample-task.tsx
 create mode 100644 frontend/client/viewer/components/pocket-dialog-details.tsx
 rename frontend/client/viewer/components/{pocket-server-task.tsx => pocket-server-parametrized-task.tsx} (54%)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 933685b9..0e3ddc24 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -217,7 +217,7 @@ export enum ClientTaskType {
 
 export interface ClientTaskData {
     type?: ClientTaskType;
-    numericValue?: number;
+    data: any;
 }
 
 export interface Point3D {
@@ -229,12 +229,17 @@ export interface Point3D {
 export enum ServerTaskType {
     Sample = 0
 }
+
 export interface ServerTaskData {
-    type?: ServerTaskType;
+    type: ServerTaskType;
+    data: ServerTaskDataContents;
+}
+
+export interface ServerTaskDataContents {
     id: string;
     created: string;
     lastChange: string;
     status: string;
-    data: any;          //initial data
+    initialData: any;   //initial data
     responseData: any;  //response data
-}    
\ No newline at end of file
+}
\ No newline at end of file
diff --git a/frontend/client/tasks/client-atoms-volume.ts b/frontend/client/tasks/client-atoms-volume.tsx
similarity index 87%
rename from frontend/client/tasks/client-atoms-volume.ts
rename to frontend/client/tasks/client-atoms-volume.tsx
index 5073a219..a662280e 100644
--- a/frontend/client/tasks/client-atoms-volume.ts
+++ b/frontend/client/tasks/client-atoms-volume.tsx
@@ -1,3 +1,5 @@
+import React from "react";
+
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PocketData, ClientTaskData, ClientTaskType, Point3D } from "../custom-types";
 import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
@@ -35,7 +37,7 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
 
     if(pocketVolumes.has(pocket.name)) {
         return {
-            "numericValue": pocketVolumes.get(pocket.name),
+            "data": pocketVolumes.get(pocket.name),
             "type": ClientTaskType.Volume
         };
     }
@@ -58,9 +60,15 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
     pocketVolumes.set(pocket.name, finalVolume);
 
     const data: ClientTaskData = {
-        "numericValue": finalVolume,
+        "data": finalVolume,
         "type": ClientTaskType.Volume
     };
 
     return data;
 }
+
+export function renderOnTaskVolumeCompleted(data: ClientTaskData) {
+    return (
+        <span style={{float: "right", marginLeft: "1rem"}}>{data.data}</span>
+    );
+}
\ No newline at end of file
diff --git a/frontend/client/tasks/client-get-sample-tasks.ts b/frontend/client/tasks/client-get-sample-tasks.tsx
similarity index 76%
rename from frontend/client/tasks/client-get-sample-tasks.ts
rename to frontend/client/tasks/client-get-sample-tasks.tsx
index 00071840..1f8cb1ba 100644
--- a/frontend/client/tasks/client-get-sample-tasks.ts
+++ b/frontend/client/tasks/client-get-sample-tasks.tsx
@@ -1,3 +1,5 @@
+import React from "react";
+
 import { ClientTaskData, ClientTaskType } from "../custom-types";
 import { PredictionInfo } from "../prankweb-api";
 
@@ -18,13 +20,19 @@ export async function getSampleTaskCount(prediction: PredictionInfo): Promise<Cl
     if(json) {
         const numOfTasks = json["tasks"].length;
         return {
-            "numericValue": numOfTasks,
+            "data": numOfTasks,
             "type": ClientTaskType.SampleTaskCount
         };
     }
     
     return {
-        "numericValue": 0,
+        "data": 0,
         "type": ClientTaskType.SampleTaskCount
     }
+}
+
+export function renderOnTaskSampleTasksCountCompleted(data: ClientTaskData) {
+    return (
+        <span style={{float: "right", marginLeft: "1rem"}}>{data.data}</span>
+    );
 }
\ No newline at end of file
diff --git a/frontend/client/tasks/server-sample-task.tsx b/frontend/client/tasks/server-sample-task.tsx
new file mode 100644
index 00000000..a14d222b
--- /dev/null
+++ b/frontend/client/tasks/server-sample-task.tsx
@@ -0,0 +1,68 @@
+import React from "react";
+
+import { PredictionInfo } from "../prankweb-api";
+import { PocketData } from "../custom-types";
+import { ServerTaskData } from "../custom-types";
+
+export async function computeSampleTaskOnBackend(firstFetch: boolean, prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTaskData[]) {
+    if(firstFetch) {
+        await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/post`, {
+            method: 'POST',
+            headers: {
+                'Accept': 'application/json',
+                'Content-Type': 'application/json'
+            },
+            body: JSON.stringify({
+                "hash": hash,
+                "pocket": pocket.rank,
+            }),
+        }).then((res) => {
+            //wait 3 seconds before checking if the task is finished
+            setTimeout(() => {}, 3000);
+            return res.json();
+        }
+        ).catch(err => {
+            console.log(err);
+            setTimeout(() => computeSampleTaskOnBackend(true, prediction, pocket, hash, serverTasks), 1000); //repeat the request
+        });
+    }
+
+    //check if the task is finished
+    let matchingTasks = (serverTasks.filter((e: ServerTaskData) => e.data.initialData.hash === hash && e.data.initialData.pocket === pocket.rank));
+
+    if(matchingTasks.length === 0) {
+        setTimeout(() => computeSampleTaskOnBackend(false, prediction, pocket, hash, serverTasks), 1000); //repeat the request
+        return;
+    }
+
+    if(matchingTasks[0].data.status !== "successful") {
+        setTimeout(() => computeSampleTaskOnBackend(false, prediction, pocket, hash, serverTasks), 1000); //repeat the request
+        return;
+    }
+
+    const data = await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/public/result.json`, {
+        method: 'POST',
+        headers: {
+            'Accept': 'application/json',
+            'Content-Type': 'application/json'
+        },
+        body: JSON.stringify({
+            "hash": hash,
+        }
+    )}).then(res => res.json()).catch(err => console.log(err));
+    if(!data) {
+        setTimeout(() => computeSampleTaskOnBackend(false, prediction, pocket, hash, serverTasks), 3000); //repeat the request
+        return;
+    }
+
+    matchingTasks[0].data.responseData = data;
+    return data;
+}
+
+export function renderOnServerSampleTaskCompleted(responseData: any, pocket: PocketData) {
+    return (
+        <span style={{float: "right", marginLeft: "1rem"}}>
+            {responseData.filter((e: any) => e["rank"] == pocket.rank)[0]["count"]}
+        </span>
+    );
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 02b91d92..076fbf26 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -10,7 +10,7 @@ import PocketList from "./components/pocket-list";
 import TaskList from "./components/task-list";
 
 import { sendDataToPlugins } from './data-loader';
-import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState, ServerTaskData } from "../custom-types";
+import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState, ServerTaskData, ServerTaskType } from "../custom-types";
 
 import { DefaultPluginUISpec } from 'molstar/lib/mol-plugin-ui/spec';
 import { createPluginUI } from 'molstar/lib/mol-plugin-ui';
@@ -205,15 +205,22 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
    * Polls the server for the status of the tasks.
    */
   async getTaskList() {
+    //this applies to the sample task only, may fetch multiple backend tasks in the future
     let json = await fetch(`./api/v2/sample/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"})
       .then(res => res.json())
-      .catch(); //we could handle the error in a better way, but we do not care if the poll fails sometimes
+      .catch(err => {
+        setTimeout(() => this.getTaskList(), 7000);
+        return;
+      }); //we could handle the error in a better way, but we do not care if the poll fails sometimes
     if(json) {
       //append the new tasks to the existing ones
       let newTasks: ServerTaskData[] = this.state.serverTasks;
       json["tasks"].forEach((task: any) => {
-        if(!newTasks.find((t: any) => t.id === task.id)) {
-          newTasks.push(task);
+        if(!newTasks.find((t: ServerTaskData) => t.data.id === task.id)) {
+          newTasks.push({
+            "type": ServerTaskType.Sample,
+            "data": task
+          });
         }
       });
       this.setState({serverTasks: newTasks});
diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
index 4d7cebb1..9af0c146 100644
--- a/frontend/client/viewer/components/pocket-client-task.tsx
+++ b/frontend/client/viewer/components/pocket-client-task.tsx
@@ -1,7 +1,6 @@
 import React from "react";
 import { LoadingButton } from '@mui/lab';
-import { computePocketVolume } from '../../tasks/client-atoms-volume';
-import { getSampleTaskCount } from "../../tasks/client-get-sample-tasks";
+
 import { ClientTaskData, ClientTaskType, PocketData } from '../../custom-types';
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
@@ -13,7 +12,9 @@ export default class PocketClientTask extends React.Component
         pocket: PocketData,
         plugin: PluginUIContext,
         taskType: ClientTaskType,
-        prediction: PredictionInfo
+        prediction: PredictionInfo,
+        compute: () => Promise<ClientTaskData>,
+        renderOnComplete: (data: ClientTaskData) => JSX.Element
     }, {
         data: ClientTaskData | undefined, //this may be changed to any type (the best way is to define some interface)
         computed: boolean,
@@ -27,21 +28,10 @@ export default class PocketClientTask extends React.Component
         this.state = {loading: false, computed: false, data: undefined};
     }
 
+
     async clickCompute() {
-        let json: ClientTaskData | null = null;
-        switch(this.props.taskType) {
-            case ClientTaskType.Volume:
-                json = await computePocketVolume(this.props.plugin, this.props.pocket);
-                this.setState({loading: false, computed: true, data: json});
-                break;
-            case ClientTaskType.SampleTaskCount:
-                json = await getSampleTaskCount(this.props.prediction);
-                this.setState({loading: false, computed: true, data: json});
-                break;
-            default:
-                //will not happen
-                break;
-        }
+        const json = await this.props.compute();
+        this.setState({loading: false, computed: true, data: json});
     }
 
     async handleClick() {
@@ -70,16 +60,7 @@ export default class PocketClientTask extends React.Component
                     </LoadingButton>
                 }
                 {
-                    this.state.computed &&
-                    this.state.data!.type === ClientTaskType.Volume &&
-                    <span style={{float: "right", marginLeft: "1rem"}}>{this.state.data!.numericValue}</span>
-                    // here the data should be properly formatted based on the returned type
-                    // i.e for number arrays we could potentially add a diagram instead of just showing a number
-                }
-                {
-                    this.state.computed &&
-                    this.state.data!.type === ClientTaskType.SampleTaskCount &&
-                    <span style={{float: "right", marginLeft: "1rem"}}>{this.state.data!.numericValue}</span>
+                    this.state.computed && this.props.renderOnComplete(this.state.data!)
                 }
             </div>
         );
diff --git a/frontend/client/viewer/components/pocket-details.tsx b/frontend/client/viewer/components/pocket-details.tsx
index 61869620..428cb007 100644
--- a/frontend/client/viewer/components/pocket-details.tsx
+++ b/frontend/client/viewer/components/pocket-details.tsx
@@ -1,11 +1,9 @@
 import React from "react";
-import { ClientTaskType, PocketData, ServerTaskData, ServerTaskType } from "../../custom-types";
+import { PocketData, ServerTaskData } from "../../custom-types";
 import PocketProperty from "./pocket-property";
-import PocketClientTask from "./pocket-client-task";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
-import PocketServerTask from "./pocket-server-task";
 import { PredictionInfo } from "../../prankweb-api";
-import RunningTasks from "./pocket-running-tasks";
+import PocketDialogDetails from "./pocket-dialog-details";
 
 export default class PocketDetails extends React.Component
     <{
@@ -14,25 +12,13 @@ export default class PocketDetails extends React.Component
         plugin: PluginUIContext,
         prediction: PredictionInfo
         serverTasks: ServerTaskData[]
-    }, {
-        serverTasks: ServerTaskData[]
-        //updated: boolean
-    }> {
+    }, {}> {
 
     constructor(props: any) {
         super(props);
-        this.state = {serverTasks: this.props.serverTasks};
         this.checkValidValue = this.checkValidValue.bind(this);
     }
 
-    componentDidUpdate(prevProps: any){
-        if(prevProps.serverTasks !== this.props.serverTasks){
-            this.setState({
-                serverTasks: this.props.serverTasks
-            });
-        }
-    }
-
     checkValidValue(data: number | undefined) {
         //here double equal sign is used intentionally
         if(data == undefined || data == 0) return false;
@@ -49,11 +35,7 @@ export default class PocketDetails extends React.Component
                 <PocketProperty inDialog={this.props.inDialog} title="AA count" data={pocket.residues.length}/>
                 {this.checkValidValue(pocket.avgConservation) && <PocketProperty inDialog={this.props.inDialog} title="Conservation" data={pocket.avgConservation!}/>}
                 {this.checkValidValue(pocket.avgAlphaFold) && <PocketProperty inDialog={this.props.inDialog} title="AlphaFold avg" data={pocket.avgAlphaFold!}/>}
-                {this.props.inDialog && <PocketProperty inDialog={this.props.inDialog} title="Residues" data={pocket.residues.join(", ")}/>}
-                {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume} prediction={this.props.prediction}/>}
-                {this.props.inDialog && <PocketServerTask inDialog={this.props.inDialog} title="Sample" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>}
-                {this.props.inDialog && <PocketClientTask inDialog={this.props.inDialog} title="Total sample tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.SampleTaskCount} prediction={this.props.prediction}/>}
-                {this.props.inDialog && <RunningTasks inDialog={this.props.inDialog} serverTasks={this.state.serverTasks} pocket={this.props.pocket}/>}
+                {this.props.inDialog && <PocketDialogDetails pocket={pocket} inDialog={this.props.inDialog} plugin={this.props.plugin} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>}
            </div>
         );
     }
diff --git a/frontend/client/viewer/components/pocket-dialog-details.tsx b/frontend/client/viewer/components/pocket-dialog-details.tsx
new file mode 100644
index 00000000..9cde49f4
--- /dev/null
+++ b/frontend/client/viewer/components/pocket-dialog-details.tsx
@@ -0,0 +1,53 @@
+import React from "react";
+
+import PocketProperty from "./pocket-property";
+import PocketClientTask from "./pocket-client-task";
+import PocketServerParametrizedTask from "./pocket-server-parametrized-task";
+import RunningTasks from "./pocket-running-tasks";
+
+import { computePocketVolume, renderOnTaskVolumeCompleted } from "../../tasks/client-atoms-volume";
+import { getSampleTaskCount, renderOnTaskSampleTasksCountCompleted } from "../../tasks/client-get-sample-tasks";
+
+import { PocketData, ServerTaskData, ClientTaskType, ServerTaskType } from "../../custom-types";
+import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
+import { PredictionInfo } from "../../prankweb-api";
+import { computeSampleTaskOnBackend, renderOnServerSampleTaskCompleted } from "../../tasks/server-sample-task";
+
+export default class PocketDialogDetails extends React.Component
+    <{
+        pocket: PocketData,
+        inDialog: boolean,
+        plugin: PluginUIContext,
+        prediction: PredictionInfo
+        serverTasks: ServerTaskData[]
+    }, {
+        serverTasks: ServerTaskData[]
+    }> {
+
+    constructor(props: any) {
+        super(props);
+        this.state = {serverTasks: this.props.serverTasks};
+    }
+
+    componentDidUpdate(prevProps: any) {
+        if(prevProps.serverTasks !== this.props.serverTasks){
+            this.setState({
+                serverTasks: this.props.serverTasks
+            });
+        }
+    }
+
+    render() {
+        return (
+            <div>
+                <PocketProperty inDialog={this.props.inDialog} title="Residues" data={this.props.pocket.residues.join(", ")}/>
+                <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume} prediction={this.props.prediction} compute={() => computePocketVolume(this.props.plugin, this.props.pocket)} renderOnComplete={renderOnTaskVolumeCompleted} />
+                <PocketClientTask inDialog={this.props.inDialog} title="Total sample tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.SampleTaskCount} prediction={this.props.prediction} compute={() => getSampleTaskCount(this.props.prediction)} renderOnComplete={renderOnTaskSampleTasksCountCompleted}/>
+                <PocketServerParametrizedTask inDialog={this.props.inDialog} title="Sample" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction} serverTasks={this.props.serverTasks}
+                    modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (SMILES or PDB)"} compute={(hash) => computeSampleTaskOnBackend(true, this.props.prediction, this.props.pocket, hash, this.props.serverTasks)} 
+                    renderOnComplete={(data, pocket) => renderOnServerSampleTaskCompleted(data, pocket)} />
+                <RunningTasks inDialog={this.props.inDialog} serverTasks={this.state.serverTasks} pocket={this.props.pocket}/>
+            </div>
+        );
+    }
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-running-tasks.tsx b/frontend/client/viewer/components/pocket-running-tasks.tsx
index 87c23d96..bfa00d86 100644
--- a/frontend/client/viewer/components/pocket-running-tasks.tsx
+++ b/frontend/client/viewer/components/pocket-running-tasks.tsx
@@ -17,13 +17,13 @@ export default class RunningTasks extends React.Component
         return (
             <div style={{"display": "inline"}}>
                 {this.props.inDialog && this.props.serverTasks.map((e: ServerTaskData, index) => {
-                    if(e.responseData && e.data.pocket === this.props.pocket.rank) {
-                        return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Sample " + e.data.hash} data={
-                            e.responseData.pockets.find((p: any) => p.rank === this.props.pocket.rank)?.count
+                    if(e.data.responseData && e.data.initialData.pocket === this.props.pocket.rank) {
+                        return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Sample " + e.data.initialData.hash} data={
+                            e.data.responseData.find((p: any) => p.rank === this.props.pocket.rank)?.count
                         }/>
                     }
-                    else if(e.data.pocket === this.props.pocket.rank && (e.status === "running" || e.status === "queued")) {
-                        return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Sample " + e.data.hash} data={"running"}/>
+                    else if(e.data.responseData && e.data.initialData.pocket === this.props.pocket.rank && (e.data.status === "running" || e.data.status === "queued")) {
+                        return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Sample " + e.data.initialData.hash} data={"running"}/>
                     }
                 })}
            </div>
diff --git a/frontend/client/viewer/components/pocket-server-task.tsx b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
similarity index 54%
rename from frontend/client/viewer/components/pocket-server-task.tsx
rename to frontend/client/viewer/components/pocket-server-parametrized-task.tsx
index 2a558c67..f5fcd881 100644
--- a/frontend/client/viewer/components/pocket-server-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
@@ -5,7 +5,7 @@ import { PocketData, ServerTaskData, ServerTaskType } from '../../custom-types';
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 
-export default class PocketServerTask extends React.Component
+export default class PocketServerParametrizedTask extends React.Component
     <{
         title: string,
         inDialog: boolean, // not needed now. but in other cases the implementation could be potentially different.
@@ -13,7 +13,10 @@ export default class PocketServerTask extends React.Component
         plugin: PluginUIContext,
         taskType: ServerTaskType,
         prediction: PredictionInfo,
-        serverTasks: ServerTaskData[]
+        serverTasks: ServerTaskData[],
+        modalDescription: string,
+        compute: (hash: string) => Promise<any>
+        renderOnComplete: (responseData: any, pocket: PocketData) => JSX.Element
     }, {
         responseData: any, //this may be changed to any type (the best way is to define some interface)
         computed: boolean,
@@ -32,68 +35,12 @@ export default class PocketServerTask extends React.Component
     }
 
     async clickCompute(firstFetch: boolean = true) {
-        switch(this.props.taskType) {
-            case ServerTaskType.Sample:
-                if(firstFetch) {
-                    // compute a hash
-                    const hash = this.state.formData;
-                    this.setState({hash: hash});
+        const hash = this.state.formData;
+        this.setState({hash: hash});
 
-                    //if not, create a new task
-                    await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/post`, {
-                        method: 'POST',
-                        headers: {
-                            'Accept': 'application/json',
-                            'Content-Type': 'application/json'
-                        },
-                        body: JSON.stringify({
-                            "hash": hash,
-                            "pocket": this.props.pocket.rank,
-                        }),
-                    }).then(res => res.json()).catch(err => {
-                        console.log(err);
-                        this.clickCompute(true); //repeat the request
-                    });
-                }
-
-                //check if the task is finished
-                let matchingTasks = (this.props.serverTasks.filter((e: any) => e["data"]["hash"] === this.state.hash && e["data"]["pocket"] === this.props.pocket.rank));
-
-                if(matchingTasks.length === 0) {
-                    setTimeout(() => this.clickCompute(false), 1000);
-                    return;
-                }
-
-                if(matchingTasks[0]["status"] !== "successful") {
-                    setTimeout(() => this.clickCompute(false), 1000);
-                    return;
-                }
-
-                const data = await fetch(`./api/v2/sample/${this.props.prediction.database}/${this.props.prediction.id}/public/result.json`, {
-                    method: 'POST',
-                    headers: {
-                        'Accept': 'application/json',
-                        'Content-Type': 'application/json'
-                    },
-                    body: JSON.stringify({
-                        "hash": this.state.hash,
-                    }
-                )}).then(res => res.json()).catch(err => console.log(err));
-                if(!data) {
-                    setTimeout(() => this.clickCompute(false), 3000);
-                    return;
-                }
-                //TODO: handle error in a better way
-                const dataWrapper = {
-                    "type": ServerTaskType.Sample,
-                    "pockets": data
-                }
-                matchingTasks[0]["responseData"] = dataWrapper;
-                this.setState({loading: false, computed: true, responseData: dataWrapper});
-                break;
-            default:
-                //will not happen
-                break;
+        const data = await this.props.compute(hash);
+        if(data) {
+            this.setState({loading: false, computed: true, responseData: data});
         }
     }
 
@@ -135,7 +82,7 @@ export default class PocketServerTask extends React.Component
                         <Box sx={{position: 'absolute' as 'absolute', top: '50%', left: '50%', transform: 'translate(-50%, -50%)',
                             width: '50%', bgcolor: 'background.paper', border: '2px solid #000', boxShadow: 24, p: 4,}}>
                             <Typography id="modal-modal-title" variant="h6" component="h2">
-                                Enter the molecule for docking in pocket {this.props.pocket.rank} (SMILES or PDB)
+                                {this.props.modalDescription}
                             </Typography>
                             <TextField id="filled-basic" variant="outlined"
                                 sx={{position: 'relative', width: '100%'}}
@@ -157,12 +104,7 @@ export default class PocketServerTask extends React.Component
                 }
                 {
                     this.state.computed &&
-                    this.state.responseData!["type"] === ServerTaskType.Sample &&
-                    <span style={{float: "right", marginLeft: "1rem"}}>
-                        {this.state.responseData!["pockets"].filter((e: any) => e["rank"] == this.props.pocket.rank)[0]["count"]}
-                    </span>
-                    // here the data should be properly formatted based on the returned type
-                    // i.e for number arrays we could potentially add a diagram instead of just showing a number
+                    this.props.renderOnComplete(this.state.responseData!, this.props.pocket)
                 }
             </div>
         );
diff --git a/frontend/client/viewer/components/task-list.tsx b/frontend/client/viewer/components/task-list.tsx
index 4058440d..65e0fd70 100644
--- a/frontend/client/viewer/components/task-list.tsx
+++ b/frontend/client/viewer/components/task-list.tsx
@@ -66,15 +66,15 @@ class TaskListContent extends React.Component<{
     render() {
         return (
             <ul className="list-group list-group-flush">
-                {this.props.tasks.map((task: any, index: any) => {
-                    if(task["status"] === "successful") {
-                        return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]}`}</li>
+                {this.props.tasks.map((task: ServerTaskData, index: number) => {
+                    if(task.data["status"] === "successful") {
+                        return <li key={index} className="list-group-item">{`${task.data["id"]} ${task.data.initialData["hash"]} ${task.data.lastChange}`}</li>
                     }
-                    else if(task["status"] === "running") {
-                        return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]} running`}</li>
+                    else if(task.data["status"] === "running") {
+                        return <li key={index} className="list-group-item">{`${task.data["id"]} ${task.data.initialData["hash"]} ${task.data.lastChange} running`}</li>
                     }
-                    else if(task["status"] === "queued") {
-                        return <li key={index} className="list-group-item">{`${task["id"]} ${task["data"]["hash"]} ${task["lastChange"]} queued`}</li>
+                    else if(task.data["status"] === "queued") {
+                      return <li key={index} className="list-group-item">{`${task.data["id"]} ${task.data.initialData["hash"]} ${task.data.lastChange} queued`}</li>
                     }
                 })}
             </ul>
diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index 065a7485..40981b35 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -52,7 +52,7 @@ def get_file_with_post_param(self, prediction_id: str, file_name: str, data_hash
                 found = False
                 fileData = json.load(f)
                 for task in fileData["tasks"]:
-                    if task["data"]["hash"] == data_hash:
+                    if task["initialData"]["hash"] == data_hash:
                         directory = os.path.join(directory, str(task["id"]))
                         found = True
                         break
@@ -94,7 +94,7 @@ def post_task(self, prediction_id: str, data: dict):
                 fileData = json.load(f)
                 #we check if the task already exists
                 for task in fileData["tasks"]:
-                    if task["data"] == data:
+                    if task["initialData"] == data:
                         return self._response_file(directory, "info.json")
 
                 taskinfo.taskId = len(fileData["tasks"])
@@ -208,7 +208,7 @@ def _create_info(taskinfo: TaskInfo):
         "created": now,
         "lastChange": now,
         "status": "queued",
-        "data": taskinfo.data
+        "initialData": taskinfo.data
     }
 
 def _create_sample_task_file(taskinfo: TaskInfo, force=False):

From fad6e41f4036ac1ae7221b7d0fc319df789f34c2 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 26 Mar 2023 14:28:30 +0200
Subject: [PATCH 050/154] Documentation changes

---
 frontend/client/custom-types.ts                     |  2 +-
 frontend/client/tasks/client-atoms-volume.tsx       |  9 +++++++--
 frontend/client/tasks/client-get-sample-tasks.tsx   |  7 ++++++-
 .../client/viewer/components/draggable-dialog.tsx   | 10 ++++++++--
 .../client/viewer/components/pocket-client-task.tsx | 12 +++++++++---
 .../client/viewer/components/pocket-details.tsx     | 13 +++++++++----
 frontend/client/viewer/components/pocket-list.tsx   |  4 ++++
 .../client/viewer/components/pocket-property.tsx    |  3 +++
 8 files changed, 47 insertions(+), 13 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 0e3ddc24..1bd6c518 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -216,7 +216,7 @@ export enum ClientTaskType {
 }
 
 export interface ClientTaskData {
-    type?: ClientTaskType;
+    type: ClientTaskType;
     data: any;
 }
 
diff --git a/frontend/client/tasks/client-atoms-volume.tsx b/frontend/client/tasks/client-atoms-volume.tsx
index a662280e..e2c3a2be 100644
--- a/frontend/client/tasks/client-atoms-volume.tsx
+++ b/frontend/client/tasks/client-atoms-volume.tsx
@@ -9,7 +9,7 @@ import qh from 'quickhull3d';
 const pocketVolumes = new Map<string, number>();
 
 /**
- * This method computes the volume of a triangle in 3D space.
+ * Computes the volume of a triangle in 3D space.
  * https://stackoverflow.com/questions/1406029/
  * @param p1 First point of the triangle
  * @param p2 Second point of the triangle
@@ -28,7 +28,7 @@ function computeTriangleVolume(p1: Point3D, p2: Point3D, p3: Point3D) {
 }
 
 /**
- * This method computes the volume of a pocket.
+ * Computes the volume of a pocket.
  * @param plugin Mol* plugin
  * @param pocket Pocket data
  * @returns Computed pocket volume
@@ -67,6 +67,11 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
     return data;
 }
 
+/**
+ * Renders the final data of this task as a JSX element.
+ * @param data Data to render
+ * @returns JSX element
+ */
 export function renderOnTaskVolumeCompleted(data: ClientTaskData) {
     return (
         <span style={{float: "right", marginLeft: "1rem"}}>{data.data}</span>
diff --git a/frontend/client/tasks/client-get-sample-tasks.tsx b/frontend/client/tasks/client-get-sample-tasks.tsx
index 1f8cb1ba..84f6c7ba 100644
--- a/frontend/client/tasks/client-get-sample-tasks.tsx
+++ b/frontend/client/tasks/client-get-sample-tasks.tsx
@@ -4,7 +4,7 @@ import { ClientTaskData, ClientTaskType } from "../custom-types";
 import { PredictionInfo } from "../prankweb-api";
 
 /**
- * This method fetches the number of tasks associated with this prediction.
+ * Fetches the number of tasks associated with this prediction.
  * @param prediction Prediction info
  * @returns Data with a number of tasks
 */
@@ -31,6 +31,11 @@ export async function getSampleTaskCount(prediction: PredictionInfo): Promise<Cl
     }
 }
 
+/**
+ * Renders the final data of this task as a JSX element.
+ * @param data Data to render
+ * @returns JSX element
+ */
 export function renderOnTaskSampleTasksCountCompleted(data: ClientTaskData) {
     return (
         <span style={{float: "right", marginLeft: "1rem"}}>{data.data}</span>
diff --git a/frontend/client/viewer/components/draggable-dialog.tsx b/frontend/client/viewer/components/draggable-dialog.tsx
index a6d531f6..b53a32df 100644
--- a/frontend/client/viewer/components/draggable-dialog.tsx
+++ b/frontend/client/viewer/components/draggable-dialog.tsx
@@ -17,6 +17,11 @@ function PaperComponent(props: PaperProps) {
   );
 }
 
+/**
+ * This component is a draggable dialog that shows the details of a pocket.
+ * Is intended to work on desktops.
+ * User may interact with the elements around the dialog.
+ */
 export default class DraggableDialog extends React.Component<{
   pocket: PocketData,
   plugin: PluginUIContext,
@@ -42,6 +47,7 @@ export default class DraggableDialog extends React.Component<{
     this.setState({ "visible": !this.state.visible });
   }
 
+  //code inspired by
   //https://stackoverflow.com/questions/61335587/how-can-material-uis-dialog-allow-interaction-behind-the-dialog/65925039#65925039
 
   render() {
@@ -61,12 +67,12 @@ export default class DraggableDialog extends React.Component<{
           <Dialog
             open={this.state.visible}
             disableEnforceFocus // Allows other things to take focus
-            hideBackdrop  // Hides the shaded backdrop
+            hideBackdrop        // Hides the shaded backdrop
             onClose={this.toggleDetailsVisibility}
             PaperComponent={PaperComponent}
             componentsProps={{ backdrop: { style: { backgroundColor: "transparent" } } }}
             style={{
-              top: '30%', // Position however you like
+              top: '30%',
               left: '30%',
               height: 'fit-content',  // Ensures that the dialog is 
               width: 'fit-content',   // exactly the same size as its contents
diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
index 9af0c146..99411683 100644
--- a/frontend/client/viewer/components/pocket-client-task.tsx
+++ b/frontend/client/viewer/components/pocket-client-task.tsx
@@ -5,6 +5,12 @@ import { ClientTaskData, ClientTaskType, PocketData } from '../../custom-types';
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 
+/**
+ * This component represents a task that is computed on the client side.
+ * We do not expect any parameters to be passed to the task.
+ * On completion, the task returns a promise with a JSON object
+ * that is rendered by the renderOnComplete function.
+ */
 export default class PocketClientTask extends React.Component
     <{
         title: string,
@@ -13,10 +19,10 @@ export default class PocketClientTask extends React.Component
         plugin: PluginUIContext,
         taskType: ClientTaskType,
         prediction: PredictionInfo,
-        compute: () => Promise<ClientTaskData>,
-        renderOnComplete: (data: ClientTaskData) => JSX.Element
+        compute: () => Promise<ClientTaskData>,                 //the computation that returns a promise with the data to be rendered
+        renderOnComplete: (data: ClientTaskData) => JSX.Element //called when the computation is complete
     }, {
-        data: ClientTaskData | undefined, //this may be changed to any type (the best way is to define some interface)
+        data: ClientTaskData | undefined,
         computed: boolean,
         loading: boolean
     }> {
diff --git a/frontend/client/viewer/components/pocket-details.tsx b/frontend/client/viewer/components/pocket-details.tsx
index 428cb007..7adeb105 100644
--- a/frontend/client/viewer/components/pocket-details.tsx
+++ b/frontend/client/viewer/components/pocket-details.tsx
@@ -5,6 +5,11 @@ import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 import PocketDialogDetails from "./pocket-dialog-details";
 
+/**
+ * This component displays the details of a pocket.
+ * The interface is common for both the dialog and the card
+ * with the dialog having more details including tasks.
+ */
 export default class PocketDetails extends React.Component
     <{
         pocket: PocketData,
@@ -16,10 +21,10 @@ export default class PocketDetails extends React.Component
 
     constructor(props: any) {
         super(props);
-        this.checkValidValue = this.checkValidValue.bind(this);
+        this.checkNumberIsZeroOrUndefined = this.checkNumberIsZeroOrUndefined.bind(this);
     }
 
-    checkValidValue(data: number | undefined) {
+    checkNumberIsZeroOrUndefined(data: number | undefined) {
         //here double equal sign is used intentionally
         if(data == undefined || data == 0) return false;
         return true;
@@ -33,8 +38,8 @@ export default class PocketDetails extends React.Component
                 <PocketProperty inDialog={this.props.inDialog} title="Pocket score" data={pocket.score}/>
                 <PocketProperty inDialog={this.props.inDialog} title="Probability score" data={pocket.probability || "N/A"}/>
                 <PocketProperty inDialog={this.props.inDialog} title="AA count" data={pocket.residues.length}/>
-                {this.checkValidValue(pocket.avgConservation) && <PocketProperty inDialog={this.props.inDialog} title="Conservation" data={pocket.avgConservation!}/>}
-                {this.checkValidValue(pocket.avgAlphaFold) && <PocketProperty inDialog={this.props.inDialog} title="AlphaFold avg" data={pocket.avgAlphaFold!}/>}
+                {this.checkNumberIsZeroOrUndefined(pocket.avgConservation) && <PocketProperty inDialog={this.props.inDialog} title="Conservation" data={pocket.avgConservation!}/>}
+                {this.checkNumberIsZeroOrUndefined(pocket.avgAlphaFold) && <PocketProperty inDialog={this.props.inDialog} title="AlphaFold avg" data={pocket.avgAlphaFold!}/>}
                 {this.props.inDialog && <PocketDialogDetails pocket={pocket} inDialog={this.props.inDialog} plugin={this.props.plugin} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>}
            </div>
         );
diff --git a/frontend/client/viewer/components/pocket-list.tsx b/frontend/client/viewer/components/pocket-list.tsx
index 1c2aad5a..abc88a79 100644
--- a/frontend/client/viewer/components/pocket-list.tsx
+++ b/frontend/client/viewer/components/pocket-list.tsx
@@ -6,6 +6,10 @@ import "./pocket-list.css";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 
+/**
+ * This component displays the list of pockets.
+ * For each pocket, it displays a card with the pocket details.
+ */
 export default class PocketList extends React.Component
   <{
     data: PredictionData,
diff --git a/frontend/client/viewer/components/pocket-property.tsx b/frontend/client/viewer/components/pocket-property.tsx
index 24f35fe8..a7478964 100644
--- a/frontend/client/viewer/components/pocket-property.tsx
+++ b/frontend/client/viewer/components/pocket-property.tsx
@@ -1,5 +1,8 @@
 import React from "react";
 
+/**
+ * This component displays a single property of a pocket.
+ */
 export default class PocketProperty extends React.Component
     <{
         title: string,

From 92e3aec2ebd8577a1a91c19535708dfc2dcd5f1e Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 26 Mar 2023 16:07:18 +0200
Subject: [PATCH 051/154] Frontend tweaks

---
 frontend/client/tasks/server-sample-task.tsx  | 78 +++++++++------
 .../components/pocket-dialog-details.tsx      | 15 ++-
 .../components/pocket-running-tasks.tsx       | 30 ++++--
 .../pocket-server-parametrized-task.tsx       | 97 +++++++++++--------
 frontend/client/viewer/components/pocket.tsx  | 15 +++
 .../components/structure-information.tsx      |  6 ++
 .../client/viewer/components/task-list.tsx    | 13 ++-
 .../client/viewer/components/tools-box.tsx    | 22 +++--
 8 files changed, 186 insertions(+), 90 deletions(-)

diff --git a/frontend/client/tasks/server-sample-task.tsx b/frontend/client/tasks/server-sample-task.tsx
index a14d222b..3dc07d6f 100644
--- a/frontend/client/tasks/server-sample-task.tsx
+++ b/frontend/client/tasks/server-sample-task.tsx
@@ -1,42 +1,49 @@
 import React from "react";
 
 import { PredictionInfo } from "../prankweb-api";
-import { PocketData } from "../custom-types";
+import { PocketData, ServerTaskType } from "../custom-types";
 import { ServerTaskData } from "../custom-types";
 
-export async function computeSampleTaskOnBackend(firstFetch: boolean, prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTaskData[]) {
-    if(firstFetch) {
-        await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/post`, {
-            method: 'POST',
-            headers: {
-                'Accept': 'application/json',
-                'Content-Type': 'application/json'
-            },
-            body: JSON.stringify({
-                "hash": hash,
-                "pocket": pocket.rank,
-            }),
-        }).then((res) => {
-            //wait 3 seconds before checking if the task is finished
-            setTimeout(() => {}, 3000);
-            return res.json();
-        }
-        ).catch(err => {
-            console.log(err);
-            setTimeout(() => computeSampleTaskOnBackend(true, prediction, pocket, hash, serverTasks), 1000); //repeat the request
-        });
+import PocketProperty from "../viewer/components/pocket-property";
+
+/**
+ * Sends requests to the backend to compute the sample task and periodically checks if the task is finished.
+ * @param firstFetch True if this is the first request (including fails), false otherwise
+ * @param prediction Prediction info
+ * @param pocket Pocket data
+ * @param hash Task identifier (hash)
+ * @param serverTasks A list of all server tasks
+ * @returns Completed task data
+ */
+export async function computeSampleTaskOnBackend(firstFetch: boolean, prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTaskData[]): Promise<any>{
+    if(hash === "") {
+        return;
     }
+    await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/post`, {
+        method: 'POST',
+        headers: {
+            'Accept': 'application/json',
+            'Content-Type': 'application/json'
+        },
+        body: JSON.stringify({
+            "hash": hash,
+            "pocket": pocket.rank,
+        }),
+    }).then((res) => {
+        setTimeout(() => {}, 500); //wait for the backend to process the request
+    }
+    ).catch(err => {
+        console.log(err);
+    });
 
     //check if the task is finished
-    let matchingTasks = (serverTasks.filter((e: ServerTaskData) => e.data.initialData.hash === hash && e.data.initialData.pocket === pocket.rank));
+    let matchingTasks = (serverTasks.filter((e: ServerTaskData) => e.type === ServerTaskType.Sample && e.data.initialData.hash === hash && e.data.initialData.pocket === pocket.rank));
 
     if(matchingTasks.length === 0) {
-        setTimeout(() => computeSampleTaskOnBackend(false, prediction, pocket, hash, serverTasks), 1000); //repeat the request
         return;
     }
 
     if(matchingTasks[0].data.status !== "successful") {
-        setTimeout(() => computeSampleTaskOnBackend(false, prediction, pocket, hash, serverTasks), 1000); //repeat the request
         return;
     }
 
@@ -51,7 +58,6 @@ export async function computeSampleTaskOnBackend(firstFetch: boolean, prediction
         }
     )}).then(res => res.json()).catch(err => console.log(err));
     if(!data) {
-        setTimeout(() => computeSampleTaskOnBackend(false, prediction, pocket, hash, serverTasks), 3000); //repeat the request
         return;
     }
 
@@ -59,10 +65,22 @@ export async function computeSampleTaskOnBackend(firstFetch: boolean, prediction
     return data;
 }
 
-export function renderOnServerSampleTaskCompleted(responseData: any, pocket: PocketData) {
+/**
+ * Returns a JSX element that renders the final data of this task.
+ * @param responseData Response data received from the backend (i.e. the result of the task)
+ * @param pocket Pocket data
+ * @returns JSX element
+ */
+export function renderOnServerSampleTaskCompleted(responseData: any, pocket: PocketData, hash: string) {
+    return (
+        <PocketProperty inDialog={true} title={"Sample task (" + hash + ")"} data={
+            responseData.find((p: any) => p.rank === pocket.rank)?.count
+        }/>
+    );
+}
+
+export function renderOnServerSampleTaskRunning(pocket: PocketData, hash: string) {
     return (
-        <span style={{float: "right", marginLeft: "1rem"}}>
-            {responseData.filter((e: any) => e["rank"] == pocket.rank)[0]["count"]}
-        </span>
+        <PocketProperty inDialog={true} title={"Sample task (" + hash + ")"} data={"running"}/>
     );
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-dialog-details.tsx b/frontend/client/viewer/components/pocket-dialog-details.tsx
index 9cde49f4..d594e79c 100644
--- a/frontend/client/viewer/components/pocket-dialog-details.tsx
+++ b/frontend/client/viewer/components/pocket-dialog-details.tsx
@@ -13,6 +13,11 @@ import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 import { computeSampleTaskOnBackend, renderOnServerSampleTaskCompleted } from "../../tasks/server-sample-task";
 
+/**
+ * This component displays further details of a pocket
+ * when the pocket is displayed in a dialog.
+ * It includes tasks that can be run on the pocket.
+ */
 export default class PocketDialogDetails extends React.Component
     <{
         pocket: PocketData,
@@ -29,6 +34,12 @@ export default class PocketDialogDetails extends React.Component
         this.state = {serverTasks: this.props.serverTasks};
     }
 
+    /**
+     * Forces the component to update when the serverTasks prop changes.
+     * This is needed because the serverTasks prop is updated by a parent component
+     * (Application component).
+     * @param prevProps Previous props
+     */
     componentDidUpdate(prevProps: any) {
         if(prevProps.serverTasks !== this.props.serverTasks){
             this.setState({
@@ -43,9 +54,9 @@ export default class PocketDialogDetails extends React.Component
                 <PocketProperty inDialog={this.props.inDialog} title="Residues" data={this.props.pocket.residues.join(", ")}/>
                 <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume} prediction={this.props.prediction} compute={() => computePocketVolume(this.props.plugin, this.props.pocket)} renderOnComplete={renderOnTaskVolumeCompleted} />
                 <PocketClientTask inDialog={this.props.inDialog} title="Total sample tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.SampleTaskCount} prediction={this.props.prediction} compute={() => getSampleTaskCount(this.props.prediction)} renderOnComplete={renderOnTaskSampleTasksCountCompleted}/>
-                <PocketServerParametrizedTask inDialog={this.props.inDialog} title="Sample" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction} serverTasks={this.props.serverTasks}
+                <PocketServerParametrizedTask inDialog={this.props.inDialog} title="Sample task" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction} serverTasks={this.props.serverTasks}
                     modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (SMILES or PDB)"} compute={(hash) => computeSampleTaskOnBackend(true, this.props.prediction, this.props.pocket, hash, this.props.serverTasks)} 
-                    renderOnComplete={(data, pocket) => renderOnServerSampleTaskCompleted(data, pocket)} />
+                    renderOnComplete={(data, pocket, hash) => renderOnServerSampleTaskCompleted(data, pocket, hash)} />
                 <RunningTasks inDialog={this.props.inDialog} serverTasks={this.state.serverTasks} pocket={this.props.pocket}/>
             </div>
         );
diff --git a/frontend/client/viewer/components/pocket-running-tasks.tsx b/frontend/client/viewer/components/pocket-running-tasks.tsx
index bfa00d86..36f3cf3d 100644
--- a/frontend/client/viewer/components/pocket-running-tasks.tsx
+++ b/frontend/client/viewer/components/pocket-running-tasks.tsx
@@ -1,7 +1,11 @@
 import React from "react";
-import { PocketData, ServerTaskData } from "../../custom-types";
+import { PocketData, ServerTaskData, ServerTaskType } from "../../custom-types";
 import PocketProperty from "./pocket-property";
+import { renderOnServerSampleTaskCompleted, renderOnServerSampleTaskRunning } from "../../tasks/server-sample-task";
 
+/**
+ * This component displays the list of finished or incomplete tasks for a pocket.
+ */
 export default class RunningTasks extends React.Component
     <{
         pocket: PocketData,
@@ -17,14 +21,26 @@ export default class RunningTasks extends React.Component
         return (
             <div style={{"display": "inline"}}>
                 {this.props.inDialog && this.props.serverTasks.map((e: ServerTaskData, index) => {
-                    if(e.data.responseData && e.data.initialData.pocket === this.props.pocket.rank) {
-                        return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Sample " + e.data.initialData.hash} data={
-                            e.data.responseData.find((p: any) => p.rank === this.props.pocket.rank)?.count
-                        }/>
+                    //finished task in this session
+                    if(e.data.responseData && e.data.initialData.pocket === this.props.pocket.rank && e.data.status === "successful") {
+                        switch(e.type) {
+                            case ServerTaskType.Sample:
+                                return renderOnServerSampleTaskCompleted(e.data.responseData, this.props.pocket, e.data.initialData.hash);
+                            default:
+                                return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Backend task (" + e.type + ")" + e.data.initialData.hash} data={"completed"}/>
+                        }
                     }
-                    else if(e.data.responseData && e.data.initialData.pocket === this.props.pocket.rank && (e.data.status === "running" || e.data.status === "queued")) {
-                        return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Sample " + e.data.initialData.hash} data={"running"}/>
+                    //queued, running, incomplete task
+                    else if (e.data.initialData.pocket === this.props.pocket.rank && e.data.status !== "successful") {
+                        switch(e.type) {
+                            case ServerTaskType.Sample:
+                                return renderOnServerSampleTaskRunning(this.props.pocket, e.data.initialData.hash);
+                            default:
+                                return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Backend task (" + e.type + ")" + e.data.initialData.hash} data={"in progress"}/>
+                        }
                     }
+                    //NOT rendering tasks that are not related to this pocket
+                    //and tasks not completed in this session
                 })}
            </div>
         );
diff --git a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
index f5fcd881..aa110ad6 100644
--- a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
@@ -5,10 +5,17 @@ import { PocketData, ServerTaskData, ServerTaskType } from '../../custom-types';
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 
+/**
+ * This component displays and handles a task that is meant to be run on the server-side.
+ * It is parametrized by a hash (string) that is used to identify the task which is computed
+ * after an user input.
+ * It is expected that the compute and renderOnComplete functions are provided by an additional
+ * file that contains the logic for the specific task.
+ */
 export default class PocketServerParametrizedTask extends React.Component
     <{
         title: string,
-        inDialog: boolean, // not needed now. but in other cases the implementation could be potentially different.
+        inDialog: boolean,
         pocket: PocketData,
         plugin: PluginUIContext,
         taskType: ServerTaskType,
@@ -16,9 +23,9 @@ export default class PocketServerParametrizedTask extends React.Component
         serverTasks: ServerTaskData[],
         modalDescription: string,
         compute: (hash: string) => Promise<any>
-        renderOnComplete: (responseData: any, pocket: PocketData) => JSX.Element
+        renderOnComplete: (responseData: any, pocket: PocketData, hash: string) => JSX.Element
     }, {
-        responseData: any, //this may be changed to any type (the best way is to define some interface)
+        responseData: any,
         computed: boolean,
         loading: boolean,
         modalOpen: boolean,
@@ -34,11 +41,16 @@ export default class PocketServerParametrizedTask extends React.Component
         this.state = {loading: false, computed: false, responseData: undefined, modalOpen: false, formData: "", hash: ""};
     }
 
-    async clickCompute(firstFetch: boolean = true) {
-        const hash = this.state.formData;
-        this.setState({hash: hash});
+    async clickCompute() {
+        if(this.state.hash === "") {
+            const hash = this.state.formData;
+            this.setState({hash: hash});
+        }
 
-        const data = await this.props.compute(hash);
+        const data = await this.props.compute(this.state.hash);
+        if(!data) {
+            setTimeout(() => this.clickCompute(), 1000);
+        }
         if(data) {
             this.setState({loading: false, computed: true, responseData: data});
         }
@@ -56,55 +68,60 @@ export default class PocketServerParametrizedTask extends React.Component
         this.setState({modalOpen: !this.state.modalOpen});
     }
 
+    // currently after clicking the compute button, a modal is shown for the user to input the task parameters
     render() {
         return (
-            <div style={{margin: "0.5rem"}}>
-                <strong>{this.props.title}:</strong>
+            <div>
                 {
                     !this.state.computed &&
-                    <div style={{display: 'inline'}}>
-                        <LoadingButton
-                            size="small"
-                            onClick={this.handleModalClick}
-                            loading={this.state.loading}
-                            variant="contained"
-                            style={{float: "right", marginLeft: "1rem"}}
-                        >
-                            {!this.state.computed && "Compute"}
-                            {this.state.computed && "Computed"}
-                        </LoadingButton>
-                        <Modal
-                            open={this.state.modalOpen}
-                            onClose={this.handleModalClick}
-                            aria-labelledby="modal-modal-title"
-                            aria-describedby="modal-modal-description"
-                        >
-                        <Box sx={{position: 'absolute' as 'absolute', top: '50%', left: '50%', transform: 'translate(-50%, -50%)',
-                            width: '50%', bgcolor: 'background.paper', border: '2px solid #000', boxShadow: 24, p: 4,}}>
-                            <Typography id="modal-modal-title" variant="h6" component="h2">
-                                {this.props.modalDescription}
-                            </Typography>
-                            <TextField id="filled-basic" variant="outlined"
-                                sx={{position: 'relative', width: '100%'}}
-                                multiline={true} rows={12} onChange={(e) => {this.setState({formData: e.target.value})}}
-                            />
+                    <div style={{margin: "0.5rem"}}>
+                        <strong>{
+                            this.props.title + ((this.state.hash === "") ? "" : " (" + this.state.hash + ")")
+                        }:</strong>
+                        <div style={{display: 'inline'}}>
                             <LoadingButton
                                 size="small"
-                                onClick={this.handleFormClick}
+                                onClick={this.handleModalClick}
                                 loading={this.state.loading}
                                 variant="contained"
-                                style={{float: "right", marginLeft: "1rem", marginTop: "1rem"}}
+                                style={{float: "right", marginLeft: "1rem"}}
                             >
                                 {!this.state.computed && "Compute"}
                                 {this.state.computed && "Computed"}
                             </LoadingButton>
-                        </Box>
-                        </Modal>
+                            <Modal
+                                open={this.state.modalOpen}
+                                onClose={this.handleModalClick}
+                                aria-labelledby="modal-modal-title"
+                                aria-describedby="modal-modal-description"
+                            >
+                            <Box sx={{position: 'absolute' as 'absolute', top: '50%', left: '50%', transform: 'translate(-50%, -50%)',
+                                width: '50%', bgcolor: 'background.paper', border: '2px solid #000', boxShadow: 24, p: 4,}}>
+                                <Typography id="modal-modal-title" variant="h6" component="h2">
+                                    {this.props.modalDescription}
+                                </Typography>
+                                <TextField id="filled-basic" variant="outlined"
+                                    sx={{position: 'relative', width: '100%'}}
+                                    multiline={true} rows={12} onChange={(e) => {this.setState({formData: e.target.value})}}
+                                />
+                                <LoadingButton
+                                    size="small"
+                                    onClick={this.handleFormClick}
+                                    loading={this.state.loading}
+                                    variant="contained"
+                                    style={{float: "right", marginLeft: "1rem", marginTop: "1rem"}}
+                                >
+                                    {!this.state.computed && "Compute"}
+                                    {this.state.computed && "Computed"}
+                                </LoadingButton>
+                            </Box>
+                            </Modal>
+                        </div>
                     </div>
                 }
                 {
                     this.state.computed &&
-                    this.props.renderOnComplete(this.state.responseData!, this.props.pocket)
+                    this.props.renderOnComplete(this.state.responseData!, this.props.pocket, this.state.hash)
                 }
             </div>
         );
diff --git a/frontend/client/viewer/components/pocket.tsx b/frontend/client/viewer/components/pocket.tsx
index 7fd33cd2..b0be6bb1 100644
--- a/frontend/client/viewer/components/pocket.tsx
+++ b/frontend/client/viewer/components/pocket.tsx
@@ -7,6 +7,11 @@ import "bootstrap-icons/font/bootstrap-icons.css";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 
+/**
+ * This component displays information about a pocket.
+ * Currently represented as a Bootstrap card.
+ * Includes interactions with the Mol* and RCSB plugins.
+ */
 export default class Pocket extends React.Component
   <{
     pocket: PocketData,
@@ -81,6 +86,10 @@ export default class Pocket extends React.Component
     this.setState({ "details": true });
   }
 
+  /**
+   * Computes the color of the text in the pocket card header (for better readability).
+   * @returns Color of the text in the pocket card header.
+   */
   computePocketTextColor() {
     if (!this.props.pocket.isVisible) {
       return "white";
@@ -101,6 +110,12 @@ export default class Pocket extends React.Component
     this.setState({ "pocketTextColor": this.computePocketTextColor() });
   }
 
+  /**
+   * Calculates the color of the pocket with the given alpha value.
+   * @param alpha Alpha value of the color
+   * @param bgColor Color in the format #RRGGBB
+   * @returns Calculated color in the format rgba(R,G,B,alpha)
+   */
   calculatePocketColorWithAlpha(alpha: number, bgColor: string) {
     const color = (bgColor.charAt(0) === '#') ? bgColor.substring(1, 7) : bgColor;
     const r = parseInt(color.substring(0, 2), 16); // hexToR
diff --git a/frontend/client/viewer/components/structure-information.tsx b/frontend/client/viewer/components/structure-information.tsx
index c20fed65..9efdd5d6 100644
--- a/frontend/client/viewer/components/structure-information.tsx
+++ b/frontend/client/viewer/components/structure-information.tsx
@@ -6,6 +6,12 @@ type Metadata = {
   predictedStructure?: boolean;
 };
 
+/**
+ * This component displays very simple information about the structure
+ * such as the structure identifier.
+ * @param props 
+ * @returns 
+ */
 export function StructureInformation(
   props: { metadata: Metadata, database: string }
 ) {
diff --git a/frontend/client/viewer/components/task-list.tsx b/frontend/client/viewer/components/task-list.tsx
index 65e0fd70..90b97f1c 100644
--- a/frontend/client/viewer/components/task-list.tsx
+++ b/frontend/client/viewer/components/task-list.tsx
@@ -4,6 +4,10 @@ import { PredictionInfo } from "../../prankweb-api";
 import "bootstrap-icons/font/bootstrap-icons.css";
 import { ServerTaskData } from "../../custom-types";
 
+/**
+ * This component lists the tasks associated with a prediction.
+ * Currently represented in the Bootstrap style.
+ */
 export default class TaskList extends React.Component<
     {
         prediction: PredictionInfo
@@ -54,6 +58,9 @@ export default class TaskList extends React.Component<
       }
 }
 
+/**
+ * This component provides the content of the task list.
+ */
 class TaskListContent extends React.Component<{
     prediction: PredictionInfo
     tasks: ServerTaskData[]
@@ -68,13 +75,13 @@ class TaskListContent extends React.Component<{
             <ul className="list-group list-group-flush">
                 {this.props.tasks.map((task: ServerTaskData, index: number) => {
                     if(task.data["status"] === "successful") {
-                        return <li key={index} className="list-group-item">{`${task.data["id"]} ${task.data.initialData["hash"]} ${task.data.lastChange}`}</li>
+                        return <li key={index} className="list-group-item">{`${task.type} ${task.data.id} ${task.data.initialData["hash"]} ${task.data.lastChange}`}</li>
                     }
                     else if(task.data["status"] === "running") {
-                        return <li key={index} className="list-group-item">{`${task.data["id"]} ${task.data.initialData["hash"]} ${task.data.lastChange} running`}</li>
+                        return <li key={index} className="list-group-item">{`${task.type} ${task.data.id} ${task.data.initialData["hash"]} ${task.data.lastChange} running`}</li>
                     }
                     else if(task.data["status"] === "queued") {
-                      return <li key={index} className="list-group-item">{`${task.data["id"]} ${task.data.initialData["hash"]} ${task.data.lastChange} queued`}</li>
+                      return <li key={index} className="list-group-item">{`${task.type} ${task.data.id} ${task.data.initialData["hash"]} ${task.data.lastChange} queued`}</li>
                     }
                 })}
             </ul>
diff --git a/frontend/client/viewer/components/tools-box.tsx b/frontend/client/viewer/components/tools-box.tsx
index bdb34e37..362a911f 100644
--- a/frontend/client/viewer/components/tools-box.tsx
+++ b/frontend/client/viewer/components/tools-box.tsx
@@ -3,6 +3,12 @@ import React from "react";
 import "./tools-box.css";
 import { PocketsViewType, PolymerViewType, PolymerColorType, PredictionData } from "../../custom-types";
 
+/**
+ * This component displays the tools for the viewer.
+ * The tools allow the user to change the view of the polymer and pockets.
+ * Also allows the user to download the prediction and change the visualization colors.
+ * Currently represented in the Bootstrap style.
+ */
 export default class ToolsBox extends React.Component<{
   predictionData: PredictionData,
   downloadUrl: string,
@@ -17,14 +23,11 @@ export default class ToolsBox extends React.Component<{
   isShowOnlyPredicted: boolean,
   onShowConfidentChange: () => void,
 }, {
-  /**
-   * True for expanded component, false for minimized component.
-   */
-  visible: boolean
+  expanded: boolean
 }> {
 
   state = {
-    "visible": true,
+    "expanded": true,
     "showConfident": false,
   };
 
@@ -34,7 +37,7 @@ export default class ToolsBox extends React.Component<{
   }
 
   toggleVisible() {
-    this.setState({"visible": !this.state.visible});
+    this.setState({"expanded": !this.state.expanded});
   }
 
   render() {
@@ -49,7 +52,7 @@ export default class ToolsBox extends React.Component<{
               title="Show/Hide tools."
               onClick={this.toggleVisible}
             >
-            {this.state.visible ? 
+            {this.state.expanded ? 
             <i className="bi bi-caret-up" style={{"width": "1em"}}></i>
             :
             <i className="bi bi-caret-down" style={{"width": "1em"}}></i>
@@ -57,7 +60,7 @@ export default class ToolsBox extends React.Component<{
             </button>
           </h3>
         </div>
-        {this.state.visible && <div className="card-body">
+        {this.state.expanded && <div className="card-body">
           <ControlBoxContent
             predictionData={this.props.predictionData}
             downloadUrl={this.props.downloadUrl}
@@ -79,6 +82,9 @@ export default class ToolsBox extends React.Component<{
   }
 }
 
+/**
+ * This component provides the content of the tools box.
+ */
 class ControlBoxContent extends React.Component<{
     predictionData: PredictionData,
     downloadUrl: string,

From d3289be6f18accce6b8cca54df9e7277d3493254 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 1 Apr 2023 14:45:12 +0200
Subject: [PATCH 052/154] Froentend tweaks

---
 frontend/client/viewer/application.tsx      | 3 +--
 frontend/client/viewer/molstar-visualise.ts | 8 ++++----
 2 files changed, 5 insertions(+), 6 deletions(-)

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 076fbf26..c517055a 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -209,9 +209,8 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     let json = await fetch(`./api/v2/sample/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"})
       .then(res => res.json())
       .catch(err => {
-        setTimeout(() => this.getTaskList(), 7000);
         return;
-      }); //we could handle the error in a better way, but we do not care if the poll fails sometimes
+      }); //we could handle the error, but we do not care if the poll fails sometimes
     if(json) {
       //append the new tasks to the existing ones
       let newTasks: ServerTaskData[] = this.state.serverTasks;
diff --git a/frontend/client/viewer/molstar-visualise.ts b/frontend/client/viewer/molstar-visualise.ts
index dd470949..26882441 100644
--- a/frontend/client/viewer/molstar-visualise.ts
+++ b/frontend/client/viewer/molstar-visualise.ts
@@ -555,9 +555,9 @@ async function overPaintPocketsWithConservation(plugin: PluginUIContext, predict
 export async function createPocketsGroupFromJson(plugin: PluginUIContext, structure: StateObjectSelector, groupName: string, prediction: PredictionData) {
     const builder = plugin.state.data.build();
     const group = builder.to(structure).apply(StateTransforms.Misc.CreateGroup, {label: groupName}, {ref: groupName});
-    for(let i = 0; i < prediction.pockets.length; i++) {
-        createPocketFromJsonByAtoms(plugin, structure, prediction.pockets[i], `Pocket ${i+1}`, group);
-    }
+    prediction.pockets.map((pocket, i) => {
+        createPocketFromJson(plugin, structure, pocket, `Pocket ${i+1}`, group);
+    });
     await builder.commit();
 }
 
@@ -571,7 +571,7 @@ export async function createPocketsGroupFromJson(plugin: PluginUIContext, struct
  * @param group Group to which the pocket will be assigned (from createPocketsGroupFromJson())
  * @returns void
  */
-async function createPocketFromJsonByAtoms(plugin: PluginUIContext, structure: StateObjectSelector, pocket: PocketData, groupName: string, group: any) { //group should not be any but i cannot figure out the right type
+async function createPocketFromJson(plugin: PluginUIContext, structure: StateObjectSelector, pocket: PocketData, groupName: string, group: any) { //group should not be any but i cannot figure out the right type
     const group2 = group.apply(StateTransforms.Misc.CreateGroup, {label: groupName}, {ref: groupName}, {selectionTags: groupName});
 
     const atomsExpression = MS.struct.generator.atomGroups({

From 92f5382eab3b2e1a814e6637d9bc82bc019cbf92 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 1 Apr 2023 15:54:03 +0200
Subject: [PATCH 053/154] Documentation

---
 frontend/client/viewer/molstar-visualise.ts | 20 +++++++++++---------
 1 file changed, 11 insertions(+), 9 deletions(-)

diff --git a/frontend/client/viewer/molstar-visualise.ts b/frontend/client/viewer/molstar-visualise.ts
index 26882441..78463317 100644
--- a/frontend/client/viewer/molstar-visualise.ts
+++ b/frontend/client/viewer/molstar-visualise.ts
@@ -13,6 +13,7 @@ import { Loci } from "molstar/lib/mol-model/loci";
 import { Bundle } from "molstar/lib/mol-model/structure/structure/element/bundle";
 import { setSubtreeVisibility } from 'molstar/lib/mol-plugin/behavior/static/state';
 import { StateObjectSelector } from 'molstar/lib/mol-state';
+import { Expression } from 'molstar/lib/mol-script/language/expression';
 
 //the representations are updated by the React component states
 let polymerRepresentations: PolymerRepresentation[] = [];
@@ -183,7 +184,7 @@ export async function overPaintPolymer(value: PolymerColorType, plugin: PluginUI
  */
 async function overPaintStructureClear(plugin: PluginUIContext, prediction: PredictionData) {
     const chains : ChainData[] = [];
-    const params = [];
+    const params : any = [];
 
     for (let i = 0; i < prediction.structure.indices.length; i++) {
         let splitIndice = prediction.structure.indices[i].split("_");
@@ -227,7 +228,7 @@ async function overPaintPocketsClear(plugin: PluginUIContext, prediction: Predic
     for(const pocket of prediction.pockets) {
         const builder = plugin.state.data.build();
         const chains : ChainData[] = [];
-        const params = [];
+        const params : any = [];
 
         for(const residue of pocket.residues) {
             let splitResidue = residue.split("_");
@@ -269,7 +270,7 @@ async function overPaintPocketsClear(plugin: PluginUIContext, prediction: Predic
 async function overPaintStructureWithAlphaFold(plugin: PluginUIContext, prediction: PredictionData) { //paints the structure with the alpha fold prediction
     if(!prediction.structure.scores.plddt) return;
 
-    const params = [];
+    const params : any = [];
     const selections : ChainData[] = [];
 
     //create the selections for the pockets
@@ -337,7 +338,7 @@ async function overPaintPocketsWithAlphaFold(plugin: PluginUIContext, prediction
 
     for(const pocket of prediction.pockets) {
         const builder = plugin.state.data.build();
-        const params = [];
+        const params : any = [];
         const selections : ChainData[] = [];
     
         for(const residue of pocket.residues) {
@@ -412,7 +413,7 @@ async function overPaintStructureWithConservation(plugin: PluginUIContext, predi
     //if the normalized conservation is not computed yet
     if(conservationNormalized === undefined) computeNormalizedConservation(prediction);
 
-    const params = [];
+    const params : any = [];
     const thresholds = [0.9, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1, 0];
     const colors : Color[] = [];
 
@@ -495,7 +496,7 @@ async function overPaintPocketsWithConservation(plugin: PluginUIContext, predict
 
     for(const pocket of prediction.pockets) {
         const builder = plugin.state.data.build();
-        const params = [];
+        const params : any = [];
         const selections : ChainData[] = [];
         
         for(const residue of pocket.residues) {
@@ -749,7 +750,7 @@ export function highlightInViewerLabelIdWithoutFocus(plugin: PluginUIContext, ch
  * @param plugin Mol* plugin
  * @param ids Surface atoms ids
  * @param focus Focus on the surface atoms (if false, it will only highlight them)
- * @returns 
+ * @returns void
  */
 export function highlightSurfaceAtomsInViewerLabelId(plugin: PluginUIContext, ids: string[], focus: boolean) {
     const data = plugin.managers.structure.hierarchy.current.structures[0]?.cell.obj?.data;
@@ -796,6 +797,7 @@ function getSelectionFromChainAuthId(plugin: PluginUIContext, chainId: string, p
  * @param plugin Mol* plugin
  * @param prediction Prediction data
  * @param structure Mol* structure (returned from the first call of loadStructureIntoMolstar())
+ * @returns void
  */
 export async function addPredictedPolymerRepresentation(plugin: PluginUIContext, prediction: PredictionData, structure: StateObjectSelector) {
     const builder = plugin.state.data.build();
@@ -849,14 +851,14 @@ export async function addPredictedPolymerRepresentation(plugin: PluginUIContext,
  * @returns Expression with the selection of the confident residues
  */
 export function getConfidentResiduesFromPrediction(prediction: PredictionData) { 
-    const queries = [];
+    const queries : Expression[] = [];
     //for each chain create a query for the residues
     let totalIndex = 0;
 
     for(let i = 0; i < prediction.structure.regions.length; i++) {
         const chain = prediction.structure.regions[i].name;
         const positions = prediction.structure.indices.slice(totalIndex, prediction.structure.regions[i].end + 1);
-        const newPositions = [];
+        const newPositions : number[] = [];
 
         for(let y = 0; y < positions.length; y++) {
             if(prediction.structure.scores.plddt![totalIndex + y] > 70) {

From 61c6b7d7e9976fcc83f378e711bb1c091a159e0e Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 1 Apr 2023 21:43:40 +0200
Subject: [PATCH 054/154] Documentation changes

---
 frontend/client/viewer/molstar-visualise.ts |  1 +
 frontend/client/viewer/rcsb-visualise.ts    | 15 +++++++++++----
 frontend/tsconfig.json                      |  2 +-
 3 files changed, 13 insertions(+), 5 deletions(-)

diff --git a/frontend/client/viewer/molstar-visualise.ts b/frontend/client/viewer/molstar-visualise.ts
index 78463317..dd747c08 100644
--- a/frontend/client/viewer/molstar-visualise.ts
+++ b/frontend/client/viewer/molstar-visualise.ts
@@ -937,6 +937,7 @@ function getStructureElementLoci(loci: Loci): StructureElement.Loci | undefined
  * @param plugin Mol* plugin
  * @param predictionData Prediction data
  * @param rcsbPlugin Rcsb plugin
+ * @returns void
  */
 export function linkMolstarToRcsb(plugin: PluginUIContext, predictionData: PredictionData, rcsbPlugin: RcsbFv) {
     //cc: https://github.com/scheuerv/molart/
diff --git a/frontend/client/viewer/rcsb-visualise.ts b/frontend/client/viewer/rcsb-visualise.ts
index ae0135b0..463783e3 100644
--- a/frontend/client/viewer/rcsb-visualise.ts
+++ b/frontend/client/viewer/rcsb-visualise.ts
@@ -38,7 +38,7 @@ export function initRcsb(data: PredictionData, molstarPlugin: PluginUIContext) {
 }
 
 /**
- * Method to calculate the width of the viewer
+ * Method to calculate the width of the viewer.
  * @returns The width
  */
 function calculateViewerWidth() {
@@ -65,6 +65,7 @@ function calculateViewerWidth() {
  * @param molstarPlugin Mol* plugin
  * @param trackData Data of the clicked track
  * @param event Mouse event
+ * @returns void
  */
 function elementClicked(predictionData: PredictionData, molstarPlugin: PluginUIContext, trackData?: RcsbFvTrackDataElementInterface, event?: MouseEvent) {
     if(trackData && predictionData) {
@@ -81,6 +82,8 @@ function elementClicked(predictionData: PredictionData, molstarPlugin: PluginUIC
  * @param data Prediction data
  * @param molstarPlugin Mol* plugin
  * @param trackData Data of the clicked track
+ * @param event Mouse event
+ * @returns void
  */
 function onHighlight(data: PredictionData, molstarPlugin: PluginUIContext, trackData: Array<RcsbFvTrackDataElementInterface>) {
     if(trackData.length === 0) return;
@@ -196,7 +199,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
 
     //then resolve the conservation, if available
     if(data.structure.scores.conservation && !data.structure.scores.conservation.every((value) => value === 0)) {
-        const conservationData = [];
+        const conservationData: RcsbFvTrackData = [];
     
         //we need to normalize the scores to fit in properly
         //by the definition of conservation scoring the maximum is log_2(20)
@@ -224,7 +227,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
     //then resolve alphafold scores, if available
     if(data.structure.scores.plddt && !data.structure.scores.plddt.every((value) => value === 0)) 
     {
-        const alphafoldData = [];
+        const alphafoldData: RcsbFvTrackData = [];
     
         //we need to normalize the scores to fit in properly
         //by the definition of alphafold scores the maximum should be possibly 100
@@ -255,7 +258,11 @@ function createRowConfigDataRcsb(data: PredictionData) {
     return rowConfigData;
 }
 
-/** Method that returns log_x(y) */
+/** Method that returns log_x(y).
+ * @param x Base
+ * @param y Number
+ * @returns log_x(y)
+*/
 function getLogBaseX(x : number, y : number) { 
     return Math.log(y) / Math.log(x);
 }
diff --git a/frontend/tsconfig.json b/frontend/tsconfig.json
index 02fd1cc5..779b05bb 100644
--- a/frontend/tsconfig.json
+++ b/frontend/tsconfig.json
@@ -11,7 +11,7 @@
     "strict": true,
     "module": "esnext",
     "moduleResolution": "node", // Resolve modules using Node.js style
-    //"allowJs": true,
+    "allowJs": false,
     "noEmit": false, // Do not emit output (meaning do not compile code, only perform type checking)
     "sourceMap": false, // Generate corresponding .map file
     "declaration": false, // Generate corresponding .d.ts file

From d756bb839d3ac9e4a4d66f2454ceb476caffe0e2 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Wed, 5 Apr 2023 20:29:10 +0200
Subject: [PATCH 055/154] Task interface changes

---
 frontend/client/custom-types.ts                       |  5 ++++-
 frontend/client/tasks/server-sample-task.tsx          |  9 ++++++---
 .../client/viewer/components/pocket-client-task.tsx   |  8 ++++----
 .../client/viewer/components/pocket-running-tasks.tsx | 11 ++++++++---
 .../components/pocket-server-parametrized-task.tsx    | 10 +++++-----
 5 files changed, 27 insertions(+), 16 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 1bd6c518..86e7317f 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -240,6 +240,9 @@ export interface ServerTaskDataContents {
     created: string;
     lastChange: string;
     status: string;
-    initialData: any;   //initial data
+    initialData: {
+        pocket: string;     //pocket id
+        [key: string]: any; //other data
+    };   //initial data
     responseData: any;  //response data
 }
\ No newline at end of file
diff --git a/frontend/client/tasks/server-sample-task.tsx b/frontend/client/tasks/server-sample-task.tsx
index 3dc07d6f..0bf9e405 100644
--- a/frontend/client/tasks/server-sample-task.tsx
+++ b/frontend/client/tasks/server-sample-task.tsx
@@ -62,7 +62,10 @@ export async function computeSampleTaskOnBackend(firstFetch: boolean, prediction
     }
 
     matchingTasks[0].data.responseData = data;
-    return data;
+    return {
+        "data": matchingTasks[0].data,
+        "type": ServerTaskType.Sample
+    };
 }
 
 /**
@@ -71,10 +74,10 @@ export async function computeSampleTaskOnBackend(firstFetch: boolean, prediction
  * @param pocket Pocket data
  * @returns JSX element
  */
-export function renderOnServerSampleTaskCompleted(responseData: any, pocket: PocketData, hash: string) {
+export function renderOnServerSampleTaskCompleted(taskData: ServerTaskData, pocket: PocketData, hash: string) {
     return (
         <PocketProperty inDialog={true} title={"Sample task (" + hash + ")"} data={
-            responseData.find((p: any) => p.rank === pocket.rank)?.count
+            taskData.data.responseData.find((p: any) => p.rank === pocket.rank)?.count
         }/>
     );
 }
diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
index 99411683..5dd237a3 100644
--- a/frontend/client/viewer/components/pocket-client-task.tsx
+++ b/frontend/client/viewer/components/pocket-client-task.tsx
@@ -22,7 +22,7 @@ export default class PocketClientTask extends React.Component
         compute: () => Promise<ClientTaskData>,                 //the computation that returns a promise with the data to be rendered
         renderOnComplete: (data: ClientTaskData) => JSX.Element //called when the computation is complete
     }, {
-        data: ClientTaskData | undefined,
+        taskData: ClientTaskData | undefined,
         computed: boolean,
         loading: boolean
     }> {
@@ -31,13 +31,13 @@ export default class PocketClientTask extends React.Component
         super(props);
         this.handleClick = this.handleClick.bind(this);
         this.clickCompute = this.clickCompute.bind(this);
-        this.state = {loading: false, computed: false, data: undefined};
+        this.state = {loading: false, computed: false, taskData: undefined};
     }
 
 
     async clickCompute() {
         const json = await this.props.compute();
-        this.setState({loading: false, computed: true, data: json});
+        this.setState({loading: false, computed: true, taskData: json});
     }
 
     async handleClick() {
@@ -66,7 +66,7 @@ export default class PocketClientTask extends React.Component
                     </LoadingButton>
                 }
                 {
-                    this.state.computed && this.props.renderOnComplete(this.state.data!)
+                    this.state.computed && this.props.renderOnComplete(this.state.taskData!)
                 }
             </div>
         );
diff --git a/frontend/client/viewer/components/pocket-running-tasks.tsx b/frontend/client/viewer/components/pocket-running-tasks.tsx
index 36f3cf3d..4dd7fa35 100644
--- a/frontend/client/viewer/components/pocket-running-tasks.tsx
+++ b/frontend/client/viewer/components/pocket-running-tasks.tsx
@@ -15,6 +15,11 @@ export default class RunningTasks extends React.Component
 
     constructor(props: any) {
         super(props);
+        this.defaultImplementation = this.defaultImplementation.bind(this);
+    }
+
+    defaultImplementation(serverTask: ServerTaskData, index: number) {
+        return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Backend task (" + serverTask.type + ")"} data={"completed"}/>
     }
 
     render() {
@@ -25,9 +30,9 @@ export default class RunningTasks extends React.Component
                     if(e.data.responseData && e.data.initialData.pocket === this.props.pocket.rank && e.data.status === "successful") {
                         switch(e.type) {
                             case ServerTaskType.Sample:
-                                return renderOnServerSampleTaskCompleted(e.data.responseData, this.props.pocket, e.data.initialData.hash);
+                                return renderOnServerSampleTaskCompleted(e, this.props.pocket, e.data.initialData.hash);
                             default:
-                                return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Backend task (" + e.type + ")" + e.data.initialData.hash} data={"completed"}/>
+                                return this.defaultImplementation(e, index);
                         }
                     }
                     //queued, running, incomplete task
@@ -36,7 +41,7 @@ export default class RunningTasks extends React.Component
                             case ServerTaskType.Sample:
                                 return renderOnServerSampleTaskRunning(this.props.pocket, e.data.initialData.hash);
                             default:
-                                return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Backend task (" + e.type + ")" + e.data.initialData.hash} data={"in progress"}/>
+                                return this.defaultImplementation(e, index);
                         }
                     }
                     //NOT rendering tasks that are not related to this pocket
diff --git a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
index aa110ad6..ef6763a0 100644
--- a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
@@ -23,9 +23,9 @@ export default class PocketServerParametrizedTask extends React.Component
         serverTasks: ServerTaskData[],
         modalDescription: string,
         compute: (hash: string) => Promise<any>
-        renderOnComplete: (responseData: any, pocket: PocketData, hash: string) => JSX.Element
+        renderOnComplete: (responseData: ServerTaskData, pocket: PocketData, hash: string) => JSX.Element
     }, {
-        responseData: any,
+        taskData: ServerTaskData | undefined,
         computed: boolean,
         loading: boolean,
         modalOpen: boolean,
@@ -38,7 +38,7 @@ export default class PocketServerParametrizedTask extends React.Component
         this.handleFormClick = this.handleFormClick.bind(this);
         this.clickCompute = this.clickCompute.bind(this);
         this.handleModalClick = this.handleModalClick.bind(this);
-        this.state = {loading: false, computed: false, responseData: undefined, modalOpen: false, formData: "", hash: ""};
+        this.state = {loading: false, computed: false, taskData: undefined, modalOpen: false, formData: "", hash: ""};
     }
 
     async clickCompute() {
@@ -52,7 +52,7 @@ export default class PocketServerParametrizedTask extends React.Component
             setTimeout(() => this.clickCompute(), 1000);
         }
         if(data) {
-            this.setState({loading: false, computed: true, responseData: data});
+            this.setState({loading: false, computed: true, taskData: data});
         }
     }
 
@@ -121,7 +121,7 @@ export default class PocketServerParametrizedTask extends React.Component
                 }
                 {
                     this.state.computed &&
-                    this.props.renderOnComplete(this.state.responseData!, this.props.pocket, this.state.hash)
+                    this.props.renderOnComplete(this.state.taskData!, this.props.pocket, this.state.hash)
                 }
             </div>
         );

From bb16ad9bae25702b7baa59a723b60e96b84e2683 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 8 Apr 2023 12:16:31 +0200
Subject: [PATCH 056/154] Pocket server task change

---
 frontend/client/viewer/components/pocket-dialog-details.tsx   | 2 +-
 .../viewer/components/pocket-server-parametrized-task.tsx     | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/frontend/client/viewer/components/pocket-dialog-details.tsx b/frontend/client/viewer/components/pocket-dialog-details.tsx
index d594e79c..806d5d07 100644
--- a/frontend/client/viewer/components/pocket-dialog-details.tsx
+++ b/frontend/client/viewer/components/pocket-dialog-details.tsx
@@ -56,7 +56,7 @@ export default class PocketDialogDetails extends React.Component
                 <PocketClientTask inDialog={this.props.inDialog} title="Total sample tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.SampleTaskCount} prediction={this.props.prediction} compute={() => getSampleTaskCount(this.props.prediction)} renderOnComplete={renderOnTaskSampleTasksCountCompleted}/>
                 <PocketServerParametrizedTask inDialog={this.props.inDialog} title="Sample task" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction} serverTasks={this.props.serverTasks}
                     modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (SMILES or PDB)"} compute={(hash) => computeSampleTaskOnBackend(true, this.props.prediction, this.props.pocket, hash, this.props.serverTasks)} 
-                    renderOnComplete={(data, pocket, hash) => renderOnServerSampleTaskCompleted(data, pocket, hash)} />
+                    renderOnComplete={(data, hash) => renderOnServerSampleTaskCompleted(data, this.props.pocket, hash)} />
                 <RunningTasks inDialog={this.props.inDialog} serverTasks={this.state.serverTasks} pocket={this.props.pocket}/>
             </div>
         );
diff --git a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
index ef6763a0..18f72d5d 100644
--- a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
@@ -23,7 +23,7 @@ export default class PocketServerParametrizedTask extends React.Component
         serverTasks: ServerTaskData[],
         modalDescription: string,
         compute: (hash: string) => Promise<any>
-        renderOnComplete: (responseData: ServerTaskData, pocket: PocketData, hash: string) => JSX.Element
+        renderOnComplete: (responseData: ServerTaskData, hash: string) => JSX.Element
     }, {
         taskData: ServerTaskData | undefined,
         computed: boolean,
@@ -121,7 +121,7 @@ export default class PocketServerParametrizedTask extends React.Component
                 }
                 {
                     this.state.computed &&
-                    this.props.renderOnComplete(this.state.taskData!, this.props.pocket, this.state.hash)
+                    this.props.renderOnComplete(this.state.taskData!, this.state.hash)
                 }
             </div>
         );

From 15190ee72963c3c96728063f0eb6a007409fcecc Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 8 Apr 2023 12:35:34 +0200
Subject: [PATCH 057/154] Pocket files naming

---
 frontend/client/viewer/components/pocket-dialog-details.tsx | 4 ++--
 frontend/client/viewer/components/pocket-running-tasks.tsx  | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/frontend/client/viewer/components/pocket-dialog-details.tsx b/frontend/client/viewer/components/pocket-dialog-details.tsx
index 806d5d07..c557be5a 100644
--- a/frontend/client/viewer/components/pocket-dialog-details.tsx
+++ b/frontend/client/viewer/components/pocket-dialog-details.tsx
@@ -3,7 +3,7 @@ import React from "react";
 import PocketProperty from "./pocket-property";
 import PocketClientTask from "./pocket-client-task";
 import PocketServerParametrizedTask from "./pocket-server-parametrized-task";
-import RunningTasks from "./pocket-running-tasks";
+import PocketRunningTasks from "./pocket-running-tasks";
 
 import { computePocketVolume, renderOnTaskVolumeCompleted } from "../../tasks/client-atoms-volume";
 import { getSampleTaskCount, renderOnTaskSampleTasksCountCompleted } from "../../tasks/client-get-sample-tasks";
@@ -57,7 +57,7 @@ export default class PocketDialogDetails extends React.Component
                 <PocketServerParametrizedTask inDialog={this.props.inDialog} title="Sample task" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction} serverTasks={this.props.serverTasks}
                     modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (SMILES or PDB)"} compute={(hash) => computeSampleTaskOnBackend(true, this.props.prediction, this.props.pocket, hash, this.props.serverTasks)} 
                     renderOnComplete={(data, hash) => renderOnServerSampleTaskCompleted(data, this.props.pocket, hash)} />
-                <RunningTasks inDialog={this.props.inDialog} serverTasks={this.state.serverTasks} pocket={this.props.pocket}/>
+                <PocketRunningTasks inDialog={this.props.inDialog} serverTasks={this.state.serverTasks} pocket={this.props.pocket}/>
             </div>
         );
     }
diff --git a/frontend/client/viewer/components/pocket-running-tasks.tsx b/frontend/client/viewer/components/pocket-running-tasks.tsx
index 4dd7fa35..2d2ab49a 100644
--- a/frontend/client/viewer/components/pocket-running-tasks.tsx
+++ b/frontend/client/viewer/components/pocket-running-tasks.tsx
@@ -6,7 +6,7 @@ import { renderOnServerSampleTaskCompleted, renderOnServerSampleTaskRunning } fr
 /**
  * This component displays the list of finished or incomplete tasks for a pocket.
  */
-export default class RunningTasks extends React.Component
+export default class PocketRunningTasks extends React.Component
     <{
         pocket: PocketData,
         inDialog: boolean,

From 05dcb66fdbabf856c5b93d730047c2eb5a0122a5 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 16 Apr 2023 20:37:49 +0200
Subject: [PATCH 058/154] Toolbox update naming

---
 frontend/client/viewer/application.tsx                        | 4 ++--
 .../client/viewer/components/{tools-box.css => tool-box.css}  | 0
 .../client/viewer/components/{tools-box.tsx => tool-box.tsx}  | 4 ++--
 3 files changed, 4 insertions(+), 4 deletions(-)
 rename frontend/client/viewer/components/{tools-box.css => tool-box.css} (100%)
 rename frontend/client/viewer/components/{tools-box.tsx => tool-box.tsx} (98%)

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index c517055a..94d82488 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -5,7 +5,7 @@ import "./application.css";
 import { PredictionInfo, getApiDownloadUrl } from "../prankweb-api";
 
 import { StructureInformation } from "./components/structure-information";
-import ToolsBox from "./components/tools-box";
+import ToolBox from "./components/tool-box";
 import PocketList from "./components/pocket-list";
 import TaskList from "./components/task-list";
 
@@ -243,7 +243,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       const isPredicted = predictionInfo.metadata["predictedStructure"] === true;
       return (
         <div>
-          <ToolsBox
+          <ToolBox
             predictionData={this.state.data}
             downloadUrl={getApiDownloadUrl(predictionInfo)}
             downloadAs={downloadAs}
diff --git a/frontend/client/viewer/components/tools-box.css b/frontend/client/viewer/components/tool-box.css
similarity index 100%
rename from frontend/client/viewer/components/tools-box.css
rename to frontend/client/viewer/components/tool-box.css
diff --git a/frontend/client/viewer/components/tools-box.tsx b/frontend/client/viewer/components/tool-box.tsx
similarity index 98%
rename from frontend/client/viewer/components/tools-box.tsx
rename to frontend/client/viewer/components/tool-box.tsx
index 362a911f..abaf75c6 100644
--- a/frontend/client/viewer/components/tools-box.tsx
+++ b/frontend/client/viewer/components/tool-box.tsx
@@ -1,6 +1,6 @@
 import React from "react";
 
-import "./tools-box.css";
+import "./tool-box.css";
 import { PocketsViewType, PolymerViewType, PolymerColorType, PredictionData } from "../../custom-types";
 
 /**
@@ -9,7 +9,7 @@ import { PocketsViewType, PolymerViewType, PolymerColorType, PredictionData } fr
  * Also allows the user to download the prediction and change the visualization colors.
  * Currently represented in the Bootstrap style.
  */
-export default class ToolsBox extends React.Component<{
+export default class ToolBox extends React.Component<{
   predictionData: PredictionData,
   downloadUrl: string,
   downloadAs: string,

From b3fed5bf48c7d8bb5ae7e9465dc49cd7c8aadd56 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Wed, 26 Apr 2023 11:56:03 +0200
Subject: [PATCH 059/154] Updated sample task info.json creation

---
 web-server/src/sample_task.py | 37 ++++++++++++++++++++---------------
 1 file changed, 21 insertions(+), 16 deletions(-)

diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index 40981b35..66acdc9f 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -89,22 +89,27 @@ def post_task(self, prediction_id: str, data: dict):
         if os.path.exists(directory):
             #if the info file exists, we have to append the new info to the existing file
             taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data)
-
-            with open(_info_file(taskinfo), "r+") as f:
-                fileData = json.load(f)
-                #we check if the task already exists
-                for task in fileData["tasks"]:
-                    if task["initialData"] == data:
-                        return self._response_file(directory, "info.json")
-
-                taskinfo.taskId = len(fileData["tasks"])
-                fileData["tasks"].append(_create_info(taskinfo))
-                f.seek(0)
-                f.write(json.dumps(fileData))
-            
-            _save_input(taskinfo, data)
-            submit_directory_for_sample_task(taskinfo.directory, taskinfo.taskId)
-            return self._response_file(taskinfo.directory, "info.json")
+            try:
+                with open(_info_file(taskinfo), "r+") as f:
+                    fileData = json.load(f)
+                    #we check if the task already exists
+                    for task in fileData["tasks"]:
+                        if task["initialData"] == data:
+                            return self._response_file(directory, "info.json")
+
+                    taskinfo.taskId = len(fileData["tasks"])
+                    fileData["tasks"].append(_create_info(taskinfo))
+                    f.seek(0)
+                    f.write(json.dumps(fileData))
+                
+                _save_input(taskinfo, data)
+                submit_directory_for_sample_task(taskinfo.directory, taskinfo.taskId)
+                return self._response_file(taskinfo.directory, "info.json")
+
+            except:
+                #else we create a new info file
+                _save_input(taskinfo, data)
+                return _create_sample_task_file(taskinfo)
         
         #else we create a new info file
         taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data)

From b9126c0be93fe413ad3c64754f7b1fa90a9dc86e Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Wed, 26 Apr 2023 11:58:17 +0200
Subject: [PATCH 060/154] Fixed sample task

---
 web-server/src/sample_task.py | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/web-server/src/sample_task.py b/web-server/src/sample_task.py
index 66acdc9f..d597932a 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/sample_task.py
@@ -108,12 +108,14 @@ def post_task(self, prediction_id: str, data: dict):
 
             except:
                 #else we create a new info file
+                taskinfo.taskId = 0
                 _save_input(taskinfo, data)
                 return _create_sample_task_file(taskinfo)
         
         #else we create a new info file
         taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data)
-
+        taskinfo.taskId = 0
+        
         _save_input(taskinfo, data)
         return _create_sample_task_file(taskinfo)
     

From 283cd876a27d9e151c6329f09a24dd8ad179ef0c Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 29 Apr 2023 14:50:36 +0200
Subject: [PATCH 061/154] Docking initials, added bounding box, renames

---
 executor-docking/celery_docking.py            |   7 +-
 executor-docking/run_task.py                  |   7 +-
 frontend/client/custom-types.ts               |   5 +-
 ...tasks.tsx => client-get-docking-tasks.tsx} |  12 +-
 frontend/client/tasks/server-docking-task.tsx | 140 ++++++++++++++++++
 frontend/client/tasks/server-sample-task.tsx  |  89 -----------
 frontend/client/viewer/application.tsx        |   6 +-
 .../components/pocket-dialog-details.tsx      |  12 +-
 .../components/pocket-running-tasks.tsx       |  10 +-
 web-server/src/api_v2.py                      |  26 ++--
 web-server/src/celery_client.py               |   7 +-
 .../src/{sample_task.py => docking_task.py}   |  69 +++++----
 12 files changed, 230 insertions(+), 160 deletions(-)
 rename frontend/client/tasks/{client-get-sample-tasks.tsx => client-get-docking-tasks.tsx} (64%)
 create mode 100644 frontend/client/tasks/server-docking-task.tsx
 delete mode 100644 frontend/client/tasks/server-sample-task.tsx
 rename web-server/src/{sample_task.py => docking_task.py} (78%)

diff --git a/executor-docking/celery_docking.py b/executor-docking/celery_docking.py
index ab233202..29970867 100644
--- a/executor-docking/celery_docking.py
+++ b/executor-docking/celery_docking.py
@@ -20,7 +20,7 @@
         },
     })
 
-
+"""
 @celery.signals.setup_logging.connect
 def setup_celery_logging(**kwargs):
     # We do nothing here to disable logging.
@@ -29,9 +29,10 @@ def setup_celery_logging(**kwargs):
 
 # https://github.com/celery/celery/issues/2509
 prankweb.log.setup()
+"""
 
-@prankweb.task(name="sample_task")
-def celery_run_sample_task(directory: str, taskId):
+@prankweb.task(name="docking")
+def celery_run_docking(directory: str, taskId):
     if os.path.isdir(directory):
         run_task.execute_directory_task(directory, taskId)
     else:
diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
index b8dc3300..7f452d79 100644
--- a/executor-docking/run_task.py
+++ b/executor-docking/run_task.py
@@ -57,7 +57,7 @@ def execute_directory_task(directory: str, taskId: int):
     """
     Method to execute a task for a given directory and a given taskId.
     """
-   
+
     result_file = os.path.join(directory, str(taskId), "public", "result.json")
 
     #check if the directory exists - if not, we did not ask for this task
@@ -72,6 +72,11 @@ def execute_directory_task(directory: str, taskId: int):
     status["tasks"][taskId]["status"] = Status.RUNNING.value
     _save_status_file(status_file, status, taskId)
 
+    #load the input file
+    with open(os.path.join(directory, str(taskId), "input.json"), encoding="utf-8") as f:
+        cfg = json.load(f)
+        print(cfg["bounding_box"])
+
     #then load the prediction file
     prediction = _load_json(get_prediction_path(directory))
 
diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 86e7317f..0280bc5c 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -212,7 +212,7 @@ export const DefaultPocketColors = [
  */
 export enum ClientTaskType {
     Volume = 0,
-    SampleTaskCount = 1
+    DockingTaskCount = 1
 }
 
 export interface ClientTaskData {
@@ -227,7 +227,7 @@ export interface Point3D {
 }
 
 export enum ServerTaskType {
-    Sample = 0
+    Docking = 0
 }
 
 export interface ServerTaskData {
@@ -241,6 +241,7 @@ export interface ServerTaskDataContents {
     lastChange: string;
     status: string;
     initialData: {
+        hash: string;       //hash of the data
         pocket: string;     //pocket id
         [key: string]: any; //other data
     };   //initial data
diff --git a/frontend/client/tasks/client-get-sample-tasks.tsx b/frontend/client/tasks/client-get-docking-tasks.tsx
similarity index 64%
rename from frontend/client/tasks/client-get-sample-tasks.tsx
rename to frontend/client/tasks/client-get-docking-tasks.tsx
index 84f6c7ba..f518a79c 100644
--- a/frontend/client/tasks/client-get-sample-tasks.tsx
+++ b/frontend/client/tasks/client-get-docking-tasks.tsx
@@ -8,26 +8,26 @@ import { PredictionInfo } from "../prankweb-api";
  * @param prediction Prediction info
  * @returns Data with a number of tasks
 */
-export async function getSampleTaskCount(prediction: PredictionInfo): Promise<ClientTaskData> {
+export async function getDockingTaskCount(prediction: PredictionInfo): Promise<ClientTaskData> {
 
-    const json = await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/tasks`)
+    const json = await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/tasks`)
         .then(res => res.json())
         .catch(err => { 
             console.log(err);
-            setTimeout(() => getSampleTaskCount(prediction), 1000);
+            setTimeout(() => getDockingTaskCount(prediction), 1000);
         });
 
     if(json) {
         const numOfTasks = json["tasks"].length;
         return {
             "data": numOfTasks,
-            "type": ClientTaskType.SampleTaskCount
+            "type": ClientTaskType.DockingTaskCount
         };
     }
     
     return {
         "data": 0,
-        "type": ClientTaskType.SampleTaskCount
+        "type": ClientTaskType.DockingTaskCount
     }
 }
 
@@ -36,7 +36,7 @@ export async function getSampleTaskCount(prediction: PredictionInfo): Promise<Cl
  * @param data Data to render
  * @returns JSX element
  */
-export function renderOnTaskSampleTasksCountCompleted(data: ClientTaskData) {
+export function renderOnTaskDockingTasksCountCompleted(data: ClientTaskData) {
     return (
         <span style={{float: "right", marginLeft: "1rem"}}>{data.data}</span>
     );
diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
new file mode 100644
index 00000000..6df31856
--- /dev/null
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -0,0 +1,140 @@
+import React from "react";
+
+import { PredictionInfo } from "../prankweb-api";
+import { PocketData, ServerTaskType, Point3D } from "../custom-types";
+import { ServerTaskData } from "../custom-types";
+
+import PocketProperty from "../viewer/components/pocket-property";
+import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
+import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
+
+function twoPointsDistance(point1: Point3D, point2: Point3D) {
+    return Math.sqrt(Math.pow(point1.x - point2.x, 2) + Math.pow(point1.y - point2.y, 2) + Math.pow(point1.z - point2.z, 2));
+}
+
+function computeBoundingBox(plugin: PluginUIContext, pocket: PocketData) {
+    const coords = getPocketAtomCoordinates(plugin, pocket.surface);
+
+    /*const points: Array<Array<number>> = [];
+    coords.forEach(coord => {
+        console.log(coord);
+        points.push([coord.x, coord.y, coord.z]);
+    });*/
+
+    const center: Point3D = {
+        x: Number(pocket.center[0]),
+        y: Number(pocket.center[1]),
+        z: Number(pocket.center[2])
+    };
+    //compute max distance from the center
+    let maxDistance = 0;
+    coords.forEach(coord => {
+        console.log(coord);
+        const distance = twoPointsDistance(coord, center);
+        if(distance > maxDistance) {
+            maxDistance = distance;
+        }
+    });
+
+    let diagonal = maxDistance * 2;
+    let sideLength = diagonal / Math.sqrt(3);
+
+    return {
+        center: {
+            x: center.x,
+            y: center.y,
+            z: center.z
+        },
+        size: {
+            x: Math.ceil(sideLength),
+            y: Math.ceil(sideLength),
+            z: Math.ceil(sideLength)
+        }
+    };
+}
+
+/**
+ * Sends requests to the backend to compute the docking task and periodically checks if the task is finished.
+ * @param firstFetch True if this is the first request (including fails), false otherwise
+ * @param prediction Prediction info
+ * @param pocket Pocket data
+ * @param hash Task identifier (hash)
+ * @param serverTasks A list of all server tasks
+ * @returns Completed task data
+ */
+export async function computeDockingTaskOnBackend(firstFetch: boolean, prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTaskData[], plugin: PluginUIContext): Promise<any>{
+    if(hash === "") {
+        return;
+    }
+
+    const box = computeBoundingBox(plugin, pocket);
+
+    await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/post`, {
+        method: 'POST',
+        headers: {
+            'Accept': 'application/json',
+            'Content-Type': 'application/json'
+        },
+        body: JSON.stringify({
+            "hash": hash,
+            "pocket": pocket.rank,
+            "bounding_box": box
+        }),
+    }).then((res) => {
+        setTimeout(() => {}, 500); //wait for the backend to process the request
+    }
+    ).catch(err => {
+        console.log(err);
+    });
+
+    //check if the task is finished
+    let matchingTasks = (serverTasks.filter((e: ServerTaskData) => e.type === ServerTaskType.Docking && e.data.initialData.hash === hash && e.data.initialData.pocket === pocket.rank));
+
+    if(matchingTasks.length === 0) {
+        return;
+    }
+
+    if(matchingTasks[0].data.status !== "successful") {
+        return;
+    }
+
+    const data = await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/public/result.json`, {
+        method: 'POST',
+        headers: {
+            'Accept': 'application/json',
+            'Content-Type': 'application/json'
+        },
+        body: JSON.stringify({
+            "hash": hash,
+        }
+    )}).then(res => res.json()).catch(err => console.log(err));
+    if(!data) {
+        return;
+    }
+
+    matchingTasks[0].data.responseData = data;
+    return {
+        "data": matchingTasks[0].data,
+        "type": ServerTaskType.Docking
+    };
+}
+
+/**
+ * Returns a JSX element that renders the final data of this task.
+ * @param responseData Response data received from the backend (i.e. the result of the task)
+ * @param pocket Pocket data
+ * @returns JSX element
+ */
+export function renderOnServerDockingTaskCompleted(taskData: ServerTaskData, pocket: PocketData, hash: string) {
+    return (
+        <PocketProperty inDialog={true} title={"Docking task (" + hash + ")"} data={
+            taskData.data.responseData.find((p: any) => p.rank === pocket.rank)?.count
+        }/>
+    );
+}
+
+export function renderOnServerDockingTaskRunning(pocket: PocketData, hash: string) {
+    return (
+        <PocketProperty inDialog={true} title={"Docking task (" + hash + ")"} data={"running"}/>
+    );
+}
\ No newline at end of file
diff --git a/frontend/client/tasks/server-sample-task.tsx b/frontend/client/tasks/server-sample-task.tsx
deleted file mode 100644
index 0bf9e405..00000000
--- a/frontend/client/tasks/server-sample-task.tsx
+++ /dev/null
@@ -1,89 +0,0 @@
-import React from "react";
-
-import { PredictionInfo } from "../prankweb-api";
-import { PocketData, ServerTaskType } from "../custom-types";
-import { ServerTaskData } from "../custom-types";
-
-import PocketProperty from "../viewer/components/pocket-property";
-
-/**
- * Sends requests to the backend to compute the sample task and periodically checks if the task is finished.
- * @param firstFetch True if this is the first request (including fails), false otherwise
- * @param prediction Prediction info
- * @param pocket Pocket data
- * @param hash Task identifier (hash)
- * @param serverTasks A list of all server tasks
- * @returns Completed task data
- */
-export async function computeSampleTaskOnBackend(firstFetch: boolean, prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTaskData[]): Promise<any>{
-    if(hash === "") {
-        return;
-    }
-    await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/post`, {
-        method: 'POST',
-        headers: {
-            'Accept': 'application/json',
-            'Content-Type': 'application/json'
-        },
-        body: JSON.stringify({
-            "hash": hash,
-            "pocket": pocket.rank,
-        }),
-    }).then((res) => {
-        setTimeout(() => {}, 500); //wait for the backend to process the request
-    }
-    ).catch(err => {
-        console.log(err);
-    });
-
-    //check if the task is finished
-    let matchingTasks = (serverTasks.filter((e: ServerTaskData) => e.type === ServerTaskType.Sample && e.data.initialData.hash === hash && e.data.initialData.pocket === pocket.rank));
-
-    if(matchingTasks.length === 0) {
-        return;
-    }
-
-    if(matchingTasks[0].data.status !== "successful") {
-        return;
-    }
-
-    const data = await fetch(`./api/v2/sample/${prediction.database}/${prediction.id}/public/result.json`, {
-        method: 'POST',
-        headers: {
-            'Accept': 'application/json',
-            'Content-Type': 'application/json'
-        },
-        body: JSON.stringify({
-            "hash": hash,
-        }
-    )}).then(res => res.json()).catch(err => console.log(err));
-    if(!data) {
-        return;
-    }
-
-    matchingTasks[0].data.responseData = data;
-    return {
-        "data": matchingTasks[0].data,
-        "type": ServerTaskType.Sample
-    };
-}
-
-/**
- * Returns a JSX element that renders the final data of this task.
- * @param responseData Response data received from the backend (i.e. the result of the task)
- * @param pocket Pocket data
- * @returns JSX element
- */
-export function renderOnServerSampleTaskCompleted(taskData: ServerTaskData, pocket: PocketData, hash: string) {
-    return (
-        <PocketProperty inDialog={true} title={"Sample task (" + hash + ")"} data={
-            taskData.data.responseData.find((p: any) => p.rank === pocket.rank)?.count
-        }/>
-    );
-}
-
-export function renderOnServerSampleTaskRunning(pocket: PocketData, hash: string) {
-    return (
-        <PocketProperty inDialog={true} title={"Sample task (" + hash + ")"} data={"running"}/>
-    );
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 94d82488..676d9262 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -205,8 +205,8 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
    * Polls the server for the status of the tasks.
    */
   async getTaskList() {
-    //this applies to the sample task only, may fetch multiple backend tasks in the future
-    let json = await fetch(`./api/v2/sample/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"})
+    //this applies to the docking task only, may fetch multiple backend tasks in the future
+    let json = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"})
       .then(res => res.json())
       .catch(err => {
         return;
@@ -217,7 +217,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       json["tasks"].forEach((task: any) => {
         if(!newTasks.find((t: ServerTaskData) => t.data.id === task.id)) {
           newTasks.push({
-            "type": ServerTaskType.Sample,
+            "type": ServerTaskType.Docking,
             "data": task
           });
         }
diff --git a/frontend/client/viewer/components/pocket-dialog-details.tsx b/frontend/client/viewer/components/pocket-dialog-details.tsx
index c557be5a..2c270267 100644
--- a/frontend/client/viewer/components/pocket-dialog-details.tsx
+++ b/frontend/client/viewer/components/pocket-dialog-details.tsx
@@ -6,12 +6,12 @@ import PocketServerParametrizedTask from "./pocket-server-parametrized-task";
 import PocketRunningTasks from "./pocket-running-tasks";
 
 import { computePocketVolume, renderOnTaskVolumeCompleted } from "../../tasks/client-atoms-volume";
-import { getSampleTaskCount, renderOnTaskSampleTasksCountCompleted } from "../../tasks/client-get-sample-tasks";
+import { getDockingTaskCount, renderOnTaskDockingTasksCountCompleted } from "../../tasks/client-get-docking-tasks";
 
 import { PocketData, ServerTaskData, ClientTaskType, ServerTaskType } from "../../custom-types";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
-import { computeSampleTaskOnBackend, renderOnServerSampleTaskCompleted } from "../../tasks/server-sample-task";
+import { computeDockingTaskOnBackend, renderOnServerDockingTaskCompleted } from "../../tasks/server-docking-task";
 
 /**
  * This component displays further details of a pocket
@@ -53,10 +53,10 @@ export default class PocketDialogDetails extends React.Component
             <div>
                 <PocketProperty inDialog={this.props.inDialog} title="Residues" data={this.props.pocket.residues.join(", ")}/>
                 <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume} prediction={this.props.prediction} compute={() => computePocketVolume(this.props.plugin, this.props.pocket)} renderOnComplete={renderOnTaskVolumeCompleted} />
-                <PocketClientTask inDialog={this.props.inDialog} title="Total sample tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.SampleTaskCount} prediction={this.props.prediction} compute={() => getSampleTaskCount(this.props.prediction)} renderOnComplete={renderOnTaskSampleTasksCountCompleted}/>
-                <PocketServerParametrizedTask inDialog={this.props.inDialog} title="Sample task" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Sample} prediction={this.props.prediction} serverTasks={this.props.serverTasks}
-                    modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (SMILES or PDB)"} compute={(hash) => computeSampleTaskOnBackend(true, this.props.prediction, this.props.pocket, hash, this.props.serverTasks)} 
-                    renderOnComplete={(data, hash) => renderOnServerSampleTaskCompleted(data, this.props.pocket, hash)} />
+                <PocketClientTask inDialog={this.props.inDialog} title="Total docking tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.DockingTaskCount} prediction={this.props.prediction} compute={() => getDockingTaskCount(this.props.prediction)} renderOnComplete={renderOnTaskDockingTasksCountCompleted}/>
+                <PocketServerParametrizedTask inDialog={this.props.inDialog} title="Docking task" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Docking} prediction={this.props.prediction} serverTasks={this.props.serverTasks}
+                    modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (SMILES or PDB)"} compute={(hash) => computeDockingTaskOnBackend(true, this.props.prediction, this.props.pocket, hash, this.props.serverTasks, this.props.plugin)} 
+                    renderOnComplete={(data, hash) => renderOnServerDockingTaskCompleted(data, this.props.pocket, hash)} />
                 <PocketRunningTasks inDialog={this.props.inDialog} serverTasks={this.state.serverTasks} pocket={this.props.pocket}/>
             </div>
         );
diff --git a/frontend/client/viewer/components/pocket-running-tasks.tsx b/frontend/client/viewer/components/pocket-running-tasks.tsx
index 2d2ab49a..efaf8ecc 100644
--- a/frontend/client/viewer/components/pocket-running-tasks.tsx
+++ b/frontend/client/viewer/components/pocket-running-tasks.tsx
@@ -1,7 +1,7 @@
 import React from "react";
 import { PocketData, ServerTaskData, ServerTaskType } from "../../custom-types";
 import PocketProperty from "./pocket-property";
-import { renderOnServerSampleTaskCompleted, renderOnServerSampleTaskRunning } from "../../tasks/server-sample-task";
+import { renderOnServerDockingTaskCompleted, renderOnServerDockingTaskRunning } from "../../tasks/server-docking-task";
 
 /**
  * This component displays the list of finished or incomplete tasks for a pocket.
@@ -29,8 +29,8 @@ export default class PocketRunningTasks extends React.Component
                     //finished task in this session
                     if(e.data.responseData && e.data.initialData.pocket === this.props.pocket.rank && e.data.status === "successful") {
                         switch(e.type) {
-                            case ServerTaskType.Sample:
-                                return renderOnServerSampleTaskCompleted(e, this.props.pocket, e.data.initialData.hash);
+                            case ServerTaskType.Docking:
+                                return renderOnServerDockingTaskCompleted(e, this.props.pocket, e.data.initialData.hash);
                             default:
                                 return this.defaultImplementation(e, index);
                         }
@@ -38,8 +38,8 @@ export default class PocketRunningTasks extends React.Component
                     //queued, running, incomplete task
                     else if (e.data.initialData.pocket === this.props.pocket.rank && e.data.status !== "successful") {
                         switch(e.type) {
-                            case ServerTaskType.Sample:
-                                return renderOnServerSampleTaskRunning(this.props.pocket, e.data.initialData.hash);
+                            case ServerTaskType.Docking:
+                                return renderOnServerDockingTaskRunning(this.props.pocket, e.data.initialData.hash);
                             default:
                                 return this.defaultImplementation(e, index);
                         }
diff --git a/web-server/src/api_v2.py b/web-server/src/api_v2.py
index cd35bf79..8db31305 100644
--- a/web-server/src/api_v2.py
+++ b/web-server/src/api_v2.py
@@ -4,7 +4,7 @@
 from .database_v2 import register_database_v2
 from .database_v3 import register_database_v3
 
-from .sample_task import SampleTask
+from .docking_task import DockingTask
 
 api_v2 = Blueprint("api_v2", __name__)
 
@@ -63,30 +63,30 @@ def route_get_file(database_name: str, prediction_name: str, file_name: str):
 
 
 @api_v2.route(
-    "/sample/<database_name>/<prediction_name>/post",
+    "/docking/<database_name>/<prediction_name>/post",
     methods=["POST"]
 )
-def route_post_sample_file(database_name: str, prediction_name: str):
+def route_post_docking_file(database_name: str, prediction_name: str):
     data = request.get_json(force=True) or {}
-    st = SampleTask(database_name=database_name)
-    return st.post_task(prediction_name.upper(), data)
+    dt = DockingTask(database_name=database_name)
+    return dt.post_task(prediction_name.upper(), data)
 
 @api_v2.route(
-    "/sample/<database_name>/<prediction_name>/public/<file_name>",
+    "/docking/<database_name>/<prediction_name>/public/<file_name>",
     methods=["POST"]
 )
-def route_get_sample_file(database_name: str, prediction_name: str, file_name: str):
+def route_get_docking_file_with_param(database_name: str, prediction_name: str, file_name: str):
     data = request.get_json(force=True)
     param = data.get("hash", None)
     if data is None or param is None:
         return "", 404
-    st = SampleTask(database_name=database_name)
-    return st.get_file_with_post_param(prediction_name.upper(), file_name, param)
+    dt = DockingTask(database_name=database_name)
+    return dt.get_file_with_post_param(prediction_name.upper(), file_name, param)
 
 @api_v2.route(
-    "/sample/<database_name>/<prediction_name>/tasks",
+    "/docking/<database_name>/<prediction_name>/tasks",
     methods=["GET"]
 )
-def route_get_all_sample_tasks(database_name: str, prediction_name: str):
-    st = SampleTask(database_name=database_name)
-    return st.get_all_tasks(prediction_name.upper())
\ No newline at end of file
+def route_get_all_docking_tasks(database_name: str, prediction_name: str):
+    dt = DockingTask(database_name=database_name)
+    return dt.get_all_tasks(prediction_name.upper())
\ No newline at end of file
diff --git a/web-server/src/celery_client.py b/web-server/src/celery_client.py
index 5088b670..5020aeff 100644
--- a/web-server/src/celery_client.py
+++ b/web-server/src/celery_client.py
@@ -5,8 +5,9 @@
 
 prankweb.conf.update({
     "task_routes": {
+        # the key is the name of the task, the value is the name of the queue
         'prediction': 'p2rank',
-        'sample_task': 'docking',
+        'docking': 'docking',
     }
 })
 
@@ -29,5 +30,5 @@
 def submit_directory_for_execution(directory):
     prankweb.send_task("prediction", args=[directory])
 
-def submit_directory_for_sample_task(directory, taskId):
-    prankweb.send_task("sample_task", args=[directory, taskId])
+def submit_directory_for_docking(directory, taskId):
+    prankweb.send_task("docking", args=[directory, taskId])
diff --git a/web-server/src/sample_task.py b/web-server/src/docking_task.py
similarity index 78%
rename from web-server/src/sample_task.py
rename to web-server/src/docking_task.py
index d597932a..460ae8e7 100644
--- a/web-server/src/sample_task.py
+++ b/web-server/src/docking_task.py
@@ -9,7 +9,7 @@
 import werkzeug.utils
 
 from .commons import extensions
-from .celery_client import submit_directory_for_sample_task
+from .celery_client import submit_directory_for_docking
 
 @dataclasses.dataclass
 class TaskInfo:
@@ -22,9 +22,9 @@ class TaskInfo:
     # Task numeric identifier - decided by the server.
     taskId: typing.Optional[int] = None
 
-class SampleTask:
+class DockingTask:
     """
-    Class for handling sample tasks. Prepares directories and files for given task to get executed by Celery.
+    Class for handling docking tasks. Prepares directories and files for given task to get executed by Celery.
     """
     # Database name.
     database_name: str
@@ -33,10 +33,10 @@ class SampleTask:
 
     def __init__(self, database_name: str):
         """
-        Constructor for SampleTask class, initializes the root path.
+        Constructor for DockingTask class, initializes the root path.
         """
         self.database_name = database_name
-        self.root_path = os.path.join(self._get_sample_task_directory(), self.database_name)
+        self.root_path = os.path.join(self._get_docking_task_directory(), self.database_name)
 
     def get_file_with_post_param(self, prediction_id: str, file_name: str, data_hash: str):
         """
@@ -60,7 +60,7 @@ def get_file_with_post_param(self, prediction_id: str, file_name: str, data_hash
                     return "", 404
         
         except OSError:
-            return "", 404
+            return "", 500
         
         #if we successfully found the task directory, we can return the file, if it exists
 
@@ -86,38 +86,46 @@ def post_task(self, prediction_id: str, data: dict):
         directory = self._get_directory(prediction_id)
         if directory is None:
             return "", 404
+        if data is None: #user did not provide any data with the post request
+            return "", 400
         if os.path.exists(directory):
             #if the info file exists, we have to append the new info to the existing file
             taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data)
-            try:
-                with open(_info_file(taskinfo), "r+") as f:
-                    fileData = json.load(f)
-                    #we check if the task already exists
-                    for task in fileData["tasks"]:
-                        if task["initialData"] == data:
-                            return self._response_file(directory, "info.json")
-
-                    taskinfo.taskId = len(fileData["tasks"])
-                    fileData["tasks"].append(_create_info(taskinfo))
-                    f.seek(0)
-                    f.write(json.dumps(fileData))
-                
-                _save_input(taskinfo, data)
-                submit_directory_for_sample_task(taskinfo.directory, taskinfo.taskId)
-                return self._response_file(taskinfo.directory, "info.json")
+            if(os.path.exists(_info_file(taskinfo))):
+                try:
+                    with open(_info_file(taskinfo), "r+") as f:
+                        fileData = json.load(f)
+                        #we check if the task already exists
+                        for task in fileData["tasks"]:
+                            if task["initialData"] == {
+                                "hash": data["hash"],
+                                "pocket": data["pocket"],
+                            }:
+                                return self._response_file(directory, "info.json")
 
-            except:
+                        taskinfo.taskId = len(fileData["tasks"])
+                        fileData["tasks"].append(_create_info(taskinfo))
+                        f.seek(0)
+                        f.write(json.dumps(fileData))
+                    
+                    _save_input(taskinfo, data)
+                    submit_directory_for_docking(taskinfo.directory, taskinfo.taskId)
+                    return self._response_file(taskinfo.directory, "info.json")
+                except:
+                    #something went wrong on our side
+                    return "", 500
+            else:
                 #else we create a new info file
                 taskinfo.taskId = 0
                 _save_input(taskinfo, data)
-                return _create_sample_task_file(taskinfo)
+                return _create_docking_task_file(taskinfo)
         
         #else we create a new info file
         taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data)
         taskinfo.taskId = 0
         
         _save_input(taskinfo, data)
-        return _create_sample_task_file(taskinfo)
+        return _create_docking_task_file(taskinfo)
     
     def get_all_tasks(self, prediction_id: str):
         """
@@ -148,7 +156,7 @@ def _response_file(self, directory: str, file_name: str, mimetype=None):
             mimetype = self._mime_type(file_name)
         return flask.send_from_directory(directory, file_name, mimetype=mimetype)
 
-    def _get_sample_task_directory(self) -> str:
+    def _get_docking_task_directory(self) -> str:
         """
         Returns the root directory for all tasks.
         """
@@ -215,10 +223,13 @@ def _create_info(taskinfo: TaskInfo):
         "created": now,
         "lastChange": now,
         "status": "queued",
-        "initialData": taskinfo.data
+        "initialData": {
+            "hash": taskinfo.data["hash"],
+            "pocket": taskinfo.data["pocket"]
+        }
     }
 
-def _create_sample_task_file(taskinfo: TaskInfo, force=False):
+def _create_docking_task_file(taskinfo: TaskInfo, force=False):
     """
     Creates a directory for a task and initializes it.
     """
@@ -228,7 +239,7 @@ def _create_sample_task_file(taskinfo: TaskInfo, force=False):
         if not force:
             return _prediction_can_not_be_created(taskinfo)
     info = _prepare_prediction_directory(taskinfo)
-    submit_directory_for_sample_task(taskinfo.directory, taskinfo.taskId)
+    submit_directory_for_docking(taskinfo.directory, taskinfo.taskId)
     return flask.make_response(flask.jsonify(info), 201)
 
 def _prediction_can_not_be_created(taskinfo: TaskInfo):

From 17798beee2b21fd86606752ca3d3babd46427c0f Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 30 Apr 2023 15:59:38 +0200
Subject: [PATCH 062/154] Frontend fixes

---
 frontend/client/tasks/server-docking-task.tsx | 63 +++++++++----------
 frontend/client/viewer/application.tsx        | 10 ++-
 2 files changed, 38 insertions(+), 35 deletions(-)

diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index 6df31856..65e00d50 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -29,7 +29,6 @@ function computeBoundingBox(plugin: PluginUIContext, pocket: PocketData) {
     //compute max distance from the center
     let maxDistance = 0;
     coords.forEach(coord => {
-        console.log(coord);
         const distance = twoPointsDistance(coord, center);
         if(distance > maxDistance) {
             maxDistance = distance;
@@ -67,6 +66,34 @@ export async function computeDockingTaskOnBackend(firstFetch: boolean, predictio
         return;
     }
 
+    let matchingTasks = (serverTasks.filter((e: ServerTaskData) => e.type === ServerTaskType.Docking && e.data.initialData.hash === hash && e.data.initialData.pocket === pocket.rank));
+
+    //check if the task is finished
+    if(matchingTasks.length !== 0) {
+        if(matchingTasks[0].data.status === "successful") {
+            const data = await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/public/result.json`, {
+                method: 'POST',
+                headers: {
+                    'Accept': 'application/json',
+                    'Content-Type': 'application/json'
+                },
+                body: JSON.stringify({
+                    "hash": hash,
+                }
+            )}).then(res => res.json()).catch(err => console.log(err));
+            if(!data) {
+                return;
+            }
+        
+            matchingTasks[0].data.responseData = data;
+            return {
+                "data": matchingTasks[0].data,
+                "type": ServerTaskType.Docking
+            };
+        }
+        return;
+    }
+
     const box = computeBoundingBox(plugin, pocket);
 
     await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/post`, {
@@ -81,42 +108,12 @@ export async function computeDockingTaskOnBackend(firstFetch: boolean, predictio
             "bounding_box": box
         }),
     }).then((res) => {
-        setTimeout(() => {}, 500); //wait for the backend to process the request
+        //let the next call handle the response
     }
     ).catch(err => {
         console.log(err);
     });
-
-    //check if the task is finished
-    let matchingTasks = (serverTasks.filter((e: ServerTaskData) => e.type === ServerTaskType.Docking && e.data.initialData.hash === hash && e.data.initialData.pocket === pocket.rank));
-
-    if(matchingTasks.length === 0) {
-        return;
-    }
-
-    if(matchingTasks[0].data.status !== "successful") {
-        return;
-    }
-
-    const data = await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/public/result.json`, {
-        method: 'POST',
-        headers: {
-            'Accept': 'application/json',
-            'Content-Type': 'application/json'
-        },
-        body: JSON.stringify({
-            "hash": hash,
-        }
-    )}).then(res => res.json()).catch(err => console.log(err));
-    if(!data) {
-        return;
-    }
-
-    matchingTasks[0].data.responseData = data;
-    return {
-        "data": matchingTasks[0].data,
-        "type": ServerTaskType.Docking
-    };
+    return;
 }
 
 /**
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 676d9262..2f3e51a5 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -10,7 +10,7 @@ import PocketList from "./components/pocket-list";
 import TaskList from "./components/task-list";
 
 import { sendDataToPlugins } from './data-loader';
-import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState, ServerTaskData, ServerTaskType } from "../custom-types";
+import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState, ServerTaskData, ServerTaskDataContents, ServerTaskType } from "../custom-types";
 
 import { DefaultPluginUISpec } from 'molstar/lib/mol-plugin-ui/spec';
 import { createPluginUI } from 'molstar/lib/mol-plugin-ui';
@@ -213,14 +213,20 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       }); //we could handle the error, but we do not care if the poll fails sometimes
     if(json) {
       //append the new tasks to the existing ones
+      console.log(this.state.serverTasks);
       let newTasks: ServerTaskData[] = this.state.serverTasks;
-      json["tasks"].forEach((task: any) => {
+      json["tasks"].forEach((task: ServerTaskDataContents) => {
         if(!newTasks.find((t: ServerTaskData) => t.data.id === task.id)) {
           newTasks.push({
             "type": ServerTaskType.Docking,
             "data": task
           });
         }
+        else if (newTasks.find((t: ServerTaskData) => t.data.status !== task.status)) {
+          //update the status
+          const index = newTasks.findIndex((t: ServerTaskData) => t.data.id === task.id);
+          newTasks[index].data = task;
+        }
       });
       this.setState({serverTasks: newTasks});
     }

From 97372f30493989ac6c1ea3e6a623ceecd8e93aef Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 30 Apr 2023 16:15:20 +0200
Subject: [PATCH 063/154] Frontend more changes

---
 frontend/client/tasks/server-docking-task.tsx |  6 +++
 .../components/pocket-running-tasks.tsx       | 39 ++++++++++++-------
 .../client/viewer/components/task-list.tsx    |  3 ++
 3 files changed, 34 insertions(+), 14 deletions(-)

diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index 65e00d50..ebe22af5 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -134,4 +134,10 @@ export function renderOnServerDockingTaskRunning(pocket: PocketData, hash: strin
     return (
         <PocketProperty inDialog={true} title={"Docking task (" + hash + ")"} data={"running"}/>
     );
+}
+
+export function renderOnServerDockingTaskFailed(pocket: PocketData, hash: string) {
+    return (
+        <PocketProperty inDialog={true} title={"Docking task (" + hash + ")"} data={"failed"}/>
+    );
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-running-tasks.tsx b/frontend/client/viewer/components/pocket-running-tasks.tsx
index efaf8ecc..4d32b029 100644
--- a/frontend/client/viewer/components/pocket-running-tasks.tsx
+++ b/frontend/client/viewer/components/pocket-running-tasks.tsx
@@ -1,7 +1,7 @@
 import React from "react";
 import { PocketData, ServerTaskData, ServerTaskType } from "../../custom-types";
 import PocketProperty from "./pocket-property";
-import { renderOnServerDockingTaskCompleted, renderOnServerDockingTaskRunning } from "../../tasks/server-docking-task";
+import { renderOnServerDockingTaskCompleted, renderOnServerDockingTaskFailed, renderOnServerDockingTaskRunning } from "../../tasks/server-docking-task";
 
 /**
  * This component displays the list of finished or incomplete tasks for a pocket.
@@ -23,29 +23,40 @@ export default class PocketRunningTasks extends React.Component
     }
 
     render() {
+        type MethodMap = {
+            [key in ServerTaskType]: (e: ServerTaskData) => JSX.Element;
+        }
+
+        const completedMethods: MethodMap = {
+            [ServerTaskType.Docking]: (e: ServerTaskData) => renderOnServerDockingTaskCompleted(e, this.props.pocket, e.data.initialData.hash)
+        }
+
+        const runningMethods: MethodMap = {
+            [ServerTaskType.Docking]: (e: ServerTaskData) => renderOnServerDockingTaskRunning(this.props.pocket, e.data.initialData.hash)
+        }
+
+        const failedMethods: MethodMap = {
+            [ServerTaskType.Docking]: (e: ServerTaskData) => renderOnServerDockingTaskFailed(this.props.pocket, e.data.initialData.hash)
+        }
+
         return (
             <div style={{"display": "inline"}}>
                 {this.props.inDialog && this.props.serverTasks.map((e: ServerTaskData, index) => {
                     //finished task in this session
                     if(e.data.responseData && e.data.initialData.pocket === this.props.pocket.rank && e.data.status === "successful") {
-                        switch(e.type) {
-                            case ServerTaskType.Docking:
-                                return renderOnServerDockingTaskCompleted(e, this.props.pocket, e.data.initialData.hash);
-                            default:
-                                return this.defaultImplementation(e, index);
-                        }
+                        return completedMethods[e.type](e);
                     }
                     //queued, running, incomplete task
-                    else if (e.data.initialData.pocket === this.props.pocket.rank && e.data.status !== "successful") {
-                        switch(e.type) {
-                            case ServerTaskType.Docking:
-                                return renderOnServerDockingTaskRunning(this.props.pocket, e.data.initialData.hash);
-                            default:
-                                return this.defaultImplementation(e, index);
-                        }
+                    else if (e.data.initialData.pocket === this.props.pocket.rank && e.data.status === "queued" || e.data.status === "running") {
+                        return runningMethods[e.type](e);
+                    }
+                    //failed task
+                    else if (e.data.initialData.pocket === this.props.pocket.rank && e.data.status === "failed") {
+                        return failedMethods[e.type](e);
                     }
                     //NOT rendering tasks that are not related to this pocket
                     //and tasks not completed in this session
+                    return this.defaultImplementation(e, index);
                 })}
            </div>
         );
diff --git a/frontend/client/viewer/components/task-list.tsx b/frontend/client/viewer/components/task-list.tsx
index 90b97f1c..7cdae247 100644
--- a/frontend/client/viewer/components/task-list.tsx
+++ b/frontend/client/viewer/components/task-list.tsx
@@ -80,6 +80,9 @@ class TaskListContent extends React.Component<{
                     else if(task.data["status"] === "running") {
                         return <li key={index} className="list-group-item">{`${task.type} ${task.data.id} ${task.data.initialData["hash"]} ${task.data.lastChange} running`}</li>
                     }
+                    else if(task.data["status"] === "failed") {
+                      return <li key={index} className="list-group-item">{`${task.type} ${task.data.id} ${task.data.initialData["hash"]} ${task.data.lastChange} failed`}</li>
+                    }
                     else if(task.data["status"] === "queued") {
                       return <li key={index} className="list-group-item">{`${task.type} ${task.data.id} ${task.data.initialData["hash"]} ${task.data.lastChange} queued`}</li>
                     }

From 8e4f395bad05da3132fa180d0eb17c304748f6da Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 1 May 2023 01:17:07 +0200
Subject: [PATCH 064/154] Implemented basic docking

---
 executor-docking/Dockerfile                   |  42 ++++++++-
 executor-docking/bin/lepro_linux_x86          | Bin 0 -> 393682 bytes
 executor-docking/celery_docking.py            |   2 +
 executor-docking/run_docking.py               |  84 ++++++++++++++++++
 executor-docking/run_task.py                  |  74 ++++++++++-----
 frontend/client/tasks/server-docking-task.tsx |  63 +++++++++++--
 .../components/pocket-dialog-details.tsx      |   6 +-
 .../components/pocket-running-tasks.tsx       |  10 ++-
 .../pocket-server-parametrized-task.tsx       |   9 +-
 web-server/src/docking_task.py                |   4 +-
 10 files changed, 256 insertions(+), 38 deletions(-)
 create mode 100644 executor-docking/bin/lepro_linux_x86
 create mode 100644 executor-docking/run_docking.py

diff --git a/executor-docking/Dockerfile b/executor-docking/Dockerfile
index b5f3f887..cd983c61 100644
--- a/executor-docking/Dockerfile
+++ b/executor-docking/Dockerfile
@@ -9,10 +9,9 @@ ARG CELERY_BROKER_URL="amqp://user-develop:develop@localhost:5672"
 RUN apt-get update \
  && apt-get -y --no-install-recommends install \
  wget curl \
- python3 python3-pip \
- openjdk-17-jre-headless \
- libgomp1 vim \
- python3-venv
+ python3 python3-pip vim \
+ python3-venv \
+ openbabel libopenbabel-dev nano
 
 ARG UID=5988
 ARG GID=5988
@@ -39,6 +38,41 @@ RUN pip3 install -r requirements.txt
 COPY --chown=user:user ./executor-docking/ ./
 RUN chmod a+x ./run_task.py
 
+# docking tools
+# lepro as a binary
+RUN chmod a+x ./bin/lepro_linux_x86
+
+ENV PATH="${PATH}:/opt/executor-docking/bin"
+
+# install meeko and other python packages
+RUN pip3 install -U meeko numpy scipy rdkit pandas
+
+# install adfr
+# inspired by https://github.com/coleygroup/pyscreener
+
+RUN wget -O ADFRsuite.tar.gz https://ccsb.scripps.edu/adfr/download/1038/ -q \
+    && mv ADFRsuite.tar.gz ../ && cd .. \
+    && tar -xzvf ADFRsuite.tar.gz \
+    && cd ADFRsuite_* \
+    && echo "Y" | ./install.sh -d . -c 0 \
+    && cd .. \
+    && rm -rf ADFRsuite.tar.gz
+
+# a trick to work around a bug in MolKit MMCIF parser (MolKit/__init__.py calls MMCIFParser with an argument modelsAs=True, which is not supported by the parser)
+RUN sed -i 's/^        parser = MMCIFParser(filename, modelsAs=modelsAs)$/        parser = MMCIFParser(filename)/' /opt/ADFRsuite_x86_64Linux_1.0/CCSBpckgs/MolKit/__init__.py
+
+ENV PATH="${PATH}:/opt/ADFRsuite_x86_64Linux_1.0/bin"
+
+# install vina
+
+RUN mkdir /opt/vina && cd /opt/vina \
+    && wget https://vina.scripps.edu/wp-content/uploads/sites/55/2020/12/autodock_vina_1_1_2_linux_x86.tgz -q \
+    && tar -xzvf autodock_vina_1_1_2_linux_x86.tgz \
+    && mkdir /opt/vina/bin \
+    && mv autodock_vina_1_1_2_linux_x86/bin/* /opt/vina/bin/
+
+ENV PATH="${PATH}:/opt/vina/bin"
+
 #
 # environment
 WORKDIR /opt/executor-docking
diff --git a/executor-docking/bin/lepro_linux_x86 b/executor-docking/bin/lepro_linux_x86
new file mode 100644
index 0000000000000000000000000000000000000000..221dfbd63c4274f947e41fe313847c8cd8edc7da
GIT binary patch
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literal 0
HcmV?d00001

diff --git a/executor-docking/celery_docking.py b/executor-docking/celery_docking.py
index 29970867..6ec48422 100644
--- a/executor-docking/celery_docking.py
+++ b/executor-docking/celery_docking.py
@@ -20,6 +20,8 @@
         },
     })
 
+# TODO: uncomment this later
+# when uncommented, this will disable logging for Celery (including prints to stdout)
 """
 @celery.signals.setup_logging.connect
 def setup_celery_logging(**kwargs):
diff --git a/executor-docking/run_docking.py b/executor-docking/run_docking.py
new file mode 100644
index 00000000..9353fb94
--- /dev/null
+++ b/executor-docking/run_docking.py
@@ -0,0 +1,84 @@
+#!/usr/bin/env python3
+
+import os
+import json
+import subprocess
+import gzip
+import shutil
+
+import rdkit
+import meeko
+
+"""
+This method will prepare the ligand from the SMILES string for docking and writes the PDBQT result to the given file.
+"""
+def prepare_ligand(inputFile: str, ligandFile: str):
+    smiles = ""
+    with open(inputFile) as inp:
+        input_json = json.load(inp)
+        smiles = input_json['hash']
+    lig = rdkit.Chem.MolFromSmiles(smiles)
+    protonated_lig = rdkit.Chem.AddHs(lig)
+    rdkit.Chem.AllChem.EmbedMolecule(protonated_lig,randomSeed=0xf00d,useRandomCoords=True)
+
+    meeko_prep = meeko.MoleculePreparation()
+    meeko_prep.prepare(protonated_lig)
+    lig_pdbqt = meeko_prep.write_pdbqt_string()
+
+    with open(ligandFile, "w") as f:
+        f.write(lig_pdbqt)
+
+"""
+This method creates a configuration file for the docking program AutoDock Vina from the bounding box data in the input file.
+"""
+def prepare_bounding_box(inputFile: str, boxFile: str):
+    with open(boxFile, "w") as f, open(inputFile) as inp:
+        input_json = json.load(inp)
+        f.write(f"center_x = {input_json['bounding_box']['center']['x']}\n")
+        f.write(f"center_y = {input_json['bounding_box']['center']['y']}\n")
+        f.write(f"center_z = {input_json['bounding_box']['center']['z']}\n")
+
+        f.write(f"size_x = {input_json['bounding_box']['size']['x']}\n")
+        f.write(f"size_y = {input_json['bounding_box']['size']['y']}\n")
+        f.write(f"size_z = {input_json['bounding_box']['size']['z']}\n")
+
+"""
+This method tries to dock the given ligand to the given receptor using AutoDock Vina.
+"""
+def dock_molecule(inputFile: str, structureFileGzip: str, task_directory: str):
+    # unzip the pdb/mmCIF file
+    extension = structureFileGzip.split(".")[-2]
+    structureFile = os.path.join(task_directory, "structure." + extension)
+
+    with gzip.open(structureFileGzip, 'rb') as f_in:
+        with open(structureFile, 'wb') as f_out:
+            shutil.copyfileobj(f_in, f_out)
+
+    # clean pdb using lePro tool, does not apply to mmCIF files
+    if structureFile.endswith(".pdb"):
+        subprocess.run(["lepro_linux_x86", structureFile])
+        os.remove(structureFile)
+        shutil.move(os.path.join(os.getcwd(), "pro.pdb"), structureFile) # Output from lepro is pro.pdb
+
+    receptor_name = structureFile.replace(extension, "_receptor.pdbqt")
+
+    # prepare receptor using prepare_receptor tool from ADFR suite
+    subprocess.run(["prepare_receptor", "-r", structureFile, "-o", receptor_name])
+
+    ligandFile = structureFile.replace(extension, "_ligand.pdbqt")
+
+    prepare_ligand(inputFile, ligandFile)
+
+    boxFile = structureFile.replace(extension, "_receptor_vina_box.txt")
+
+    prepare_bounding_box(inputFile, boxFile)
+
+    logFile = structureFile.replace(extension, "_log_vina.txt")
+    outFile = os.path.join(task_directory, "public", "out_vina.pdbqt")
+    os.makedirs(os.path.dirname(outFile), exist_ok=True)
+
+    # docking
+    subprocess.run(["vina", "--receptor", receptor_name, "--ligand", ligandFile, "--config", boxFile, "--exhaustiveness=32", "--log", logFile, "--out", outFile])
+
+if __name__ == "__main__":
+    pass
\ No newline at end of file
diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
index 7f452d79..54af9b7d 100644
--- a/executor-docking/run_task.py
+++ b/executor-docking/run_task.py
@@ -8,6 +8,9 @@
 import enum
 import json
 import time
+import glob
+
+from run_docking import dock_molecule
 
 class Status(enum.Enum):
     """
@@ -46,52 +49,83 @@ def _save_json(path: str, content: any):
         json.dump(content, stream, ensure_ascii=True)
     os.replace(path_swp, path)
 
+def get_prediction_directory(docking_directory: str):
+    """
+    Method to get the path to the prediction directory from the docking directory.
+    """
+    #currently assuming that the docking and predictions paths are different just by the name
+    return str.replace(docking_directory, "docking", "predictions")
+
 def get_prediction_path(docking_directory: str):
     """
     Method to get the path to the prediction file from the docking directory.
     """
     #currently assuming that the docking and predictions paths are different just by the name
-    return os.path.join(str.replace(docking_directory, "docking", "predictions"), "public", "prediction.json")
+    return os.path.join(get_prediction_directory(docking_directory), "public", "prediction.json")
 
-def execute_directory_task(directory: str, taskId: int):
+def execute_directory_task(docking_directory: str, taskId: int):
     """
     Method to execute a task for a given directory and a given taskId.
     """
 
-    result_file = os.path.join(directory, str(taskId), "public", "result.json")
+    result_file = os.path.join(docking_directory, str(taskId), "public", "result.json")
 
     #check if the directory exists - if not, we did not ask for this task
     #check if the result file exists - if it does, we already calculated it
-    if not os.path.exists(directory) or not os.path.isdir(directory) or os.path.exists(result_file):
+    if not os.path.exists(docking_directory) or not os.path.isdir(docking_directory) or os.path.exists(result_file):
         return
     
     #first update the status file
-    status_file = os.path.join(directory, "info.json")
+    status_file = os.path.join(docking_directory, "info.json")
     status = _load_json(status_file)
 
     status["tasks"][taskId]["status"] = Status.RUNNING.value
     _save_status_file(status_file, status, taskId)
 
-    #load the input file
-    with open(os.path.join(directory, str(taskId), "input.json"), encoding="utf-8") as f:
-        cfg = json.load(f)
-        print(cfg["bounding_box"])
-
-    #then load the prediction file
-    prediction = _load_json(get_prediction_path(directory))
+    #do the actual work here!
+    #first, look for the gz file with the structure
+    structure_file = ""
+    for file_path in glob.glob(os.path.join(get_prediction_directory(docking_directory), "public") + "/*.gz"):
+        structure_file = file_path
+        break
+
+    if structure_file == "":
+        #no structure file found, we cannot do anything
+        #this should not happen because the structure has to be downloadable for the prediction...
+        status["tasks"][taskId]["status"] = Status.FAILED.value
+        _save_status_file(status_file, status, taskId)
+        return
+    
+    #try to dock the molecule
+    try:
+        dock_molecule(os.path.join(docking_directory, str(taskId), "input.json"), structure_file, os.path.join(docking_directory, str(taskId)))
+    except Exception as e:
+        print(repr(e))
+        print(str(e))
+        #something went wrong during the docking
+        #TODO: add some more error handling here, provide a log?
+        status["tasks"][taskId]["status"] = Status.FAILED.value
+        _save_status_file(status_file, status, taskId)
+        return
 
     #parse the prediction file and do some calculations - in this case just counting the number of residues per pocket
+    #API is /docking/<database_name>/<prediction_name>/public/<file_name>
+    #split docking_directory to get database_name and prediction_name
     result = []
-    for pocket in prediction["pockets"]:
-        result.append({
-            "rank": pocket["rank"],
-            "count": len(pocket["residues"])
-        })
-    
+    database_name = docking_directory.split("/")[4]
+    if "user-upload" in database_name:
+        prediction_name = docking_directory.split("/")[5]
+    else:
+        prediction_name = docking_directory.split("/")[6]
+
+    result_url = "./api/v2/docking/" + database_name + "/" + prediction_name + "/public/out_vina.pdbqt"
+    result.append({
+        "url": result_url
+    })
     result_json = json.dumps(result)
 
-    #save the result file
-    os.makedirs(os.path.join(directory, str(taskId), "public"), exist_ok=True)
+    #save the result file (this directory should already exist, though...)
+    os.makedirs(os.path.join(docking_directory, str(taskId), "public"), exist_ok=True)
 
     with open(result_file, "w", encoding="utf-8") as stream:
         try:
diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index ebe22af5..d56184ef 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -1,4 +1,5 @@
 import React from "react";
+import { Button } from '@mui/material';
 
 import { PredictionInfo } from "../prankweb-api";
 import { PocketData, ServerTaskType, Point3D } from "../custom-types";
@@ -123,21 +124,73 @@ export async function computeDockingTaskOnBackend(firstFetch: boolean, predictio
  * @returns JSX element
  */
 export function renderOnServerDockingTaskCompleted(taskData: ServerTaskData, pocket: PocketData, hash: string) {
+    let shorterHash = hash;
+    if(hash.length > 15) {
+        shorterHash = hash.substring(0, 15) + "...";
+    }
     return (
-        <PocketProperty inDialog={true} title={"Docking task (" + hash + ")"} data={
-            taskData.data.responseData.find((p: any) => p.rank === pocket.rank)?.count
+        <PocketProperty inDialog={true} title={"Docking task (" + shorterHash + ")"} data={
+            //there should be only one result
+            taskData.data.responseData.map((e: any) =>
+                <Button variant="contained" color="success" onClick={() => downloadResult(hash, e.url)}>
+                    Result
+                </Button>
+            )
         }/>
     );
 }
 
 export function renderOnServerDockingTaskRunning(pocket: PocketData, hash: string) {
+    let shorterHash = hash;
+    if(hash.length > 15) {
+        shorterHash = hash.substring(0, 15) + "...";
+    }
     return (
-        <PocketProperty inDialog={true} title={"Docking task (" + hash + ")"} data={"running"}/>
+        <PocketProperty inDialog={true} title={"Docking task (" + shorterHash + ")"} data={"running"}/>
     );
 }
 
 export function renderOnServerDockingTaskFailed(pocket: PocketData, hash: string) {
+    let shorterHash = hash;
+    if(hash.length > 15) {
+        shorterHash = hash.substring(0, 15) + "...";
+    }
     return (
-        <PocketProperty inDialog={true} title={"Docking task (" + hash + ")"} data={"failed"}/>
+        <PocketProperty inDialog={true} title={"Docking task (" + shorterHash + ")"} data={"failed"}/>
     );
-}
\ No newline at end of file
+}
+
+export function dockingHash(prediction: PredictionInfo, pocket: PocketData, formData: string) {
+    return formData;
+}
+
+function downloadResult(hash: string, fileURL: string) {
+    // https://stackoverflow.com/questions/50694881/how-to-download-file-in-react-js
+    fetch(fileURL, {
+        method: 'POST',
+        headers: {
+            'Accept': 'application/json',
+            'Content-Type': 'application/json'
+        },
+        body: JSON.stringify({
+            "hash": hash,
+        })
+      })
+      .then((response) => response.blob())
+      .then((blob) => {
+        // Create blob link to download
+        const url = window.URL.createObjectURL(
+          new Blob([blob]),
+        );
+        const link = document.createElement('a');
+        link.href = url;
+        link.setAttribute(
+          'download',
+          `result.pdbqt`,
+        );
+    
+        document.body.appendChild(link);
+        link.click();
+        link.parentNode!.removeChild(link);
+      });
+}
diff --git a/frontend/client/viewer/components/pocket-dialog-details.tsx b/frontend/client/viewer/components/pocket-dialog-details.tsx
index 2c270267..143b7fbb 100644
--- a/frontend/client/viewer/components/pocket-dialog-details.tsx
+++ b/frontend/client/viewer/components/pocket-dialog-details.tsx
@@ -11,7 +11,7 @@ import { getDockingTaskCount, renderOnTaskDockingTasksCountCompleted } from "../
 import { PocketData, ServerTaskData, ClientTaskType, ServerTaskType } from "../../custom-types";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
-import { computeDockingTaskOnBackend, renderOnServerDockingTaskCompleted } from "../../tasks/server-docking-task";
+import { computeDockingTaskOnBackend, dockingHash, renderOnServerDockingTaskCompleted } from "../../tasks/server-docking-task";
 
 /**
  * This component displays further details of a pocket
@@ -55,8 +55,8 @@ export default class PocketDialogDetails extends React.Component
                 <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume} prediction={this.props.prediction} compute={() => computePocketVolume(this.props.plugin, this.props.pocket)} renderOnComplete={renderOnTaskVolumeCompleted} />
                 <PocketClientTask inDialog={this.props.inDialog} title="Total docking tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.DockingTaskCount} prediction={this.props.prediction} compute={() => getDockingTaskCount(this.props.prediction)} renderOnComplete={renderOnTaskDockingTasksCountCompleted}/>
                 <PocketServerParametrizedTask inDialog={this.props.inDialog} title="Docking task" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Docking} prediction={this.props.prediction} serverTasks={this.props.serverTasks}
-                    modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (SMILES or PDB)"} compute={(hash) => computeDockingTaskOnBackend(true, this.props.prediction, this.props.pocket, hash, this.props.serverTasks, this.props.plugin)} 
-                    renderOnComplete={(data, hash) => renderOnServerDockingTaskCompleted(data, this.props.pocket, hash)} />
+                    modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (in SMILES format)"} compute={(hash) => computeDockingTaskOnBackend(true, this.props.prediction, this.props.pocket, hash, this.props.serverTasks, this.props.plugin)} 
+                    renderOnComplete={(data, hash) => renderOnServerDockingTaskCompleted(data, this.props.pocket, hash)} hashMethod={(prediction, pocket, formData) => dockingHash(prediction, pocket, formData)}/>
                 <PocketRunningTasks inDialog={this.props.inDialog} serverTasks={this.state.serverTasks} pocket={this.props.pocket}/>
             </div>
         );
diff --git a/frontend/client/viewer/components/pocket-running-tasks.tsx b/frontend/client/viewer/components/pocket-running-tasks.tsx
index 4d32b029..6afbf072 100644
--- a/frontend/client/viewer/components/pocket-running-tasks.tsx
+++ b/frontend/client/viewer/components/pocket-running-tasks.tsx
@@ -52,11 +52,15 @@ export default class PocketRunningTasks extends React.Component
                     }
                     //failed task
                     else if (e.data.initialData.pocket === this.props.pocket.rank && e.data.status === "failed") {
-                        return failedMethods[e.type](e);
+                        const date = Date.parse(e.data.lastChange);
+                        const now = Date.now();
+                        //if the task failed in the last 60 minutes, we display it, otherwise we ignore it
+                        if(now - date < 60 * 60 * 1000) {
+                            return failedMethods[e.type](e);
+                        }
                     }
                     //NOT rendering tasks that are not related to this pocket
-                    //and tasks not completed in this session
-                    return this.defaultImplementation(e, index);
+                    //and tasks not completed in this session (apart from failed/running tasks)
                 })}
            </div>
         );
diff --git a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
index 18f72d5d..402bb3f7 100644
--- a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
@@ -24,6 +24,7 @@ export default class PocketServerParametrizedTask extends React.Component
         modalDescription: string,
         compute: (hash: string) => Promise<any>
         renderOnComplete: (responseData: ServerTaskData, hash: string) => JSX.Element
+        hashMethod: (prediction: PredictionInfo, pocket: PocketData, formData: string) => string
     }, {
         taskData: ServerTaskData | undefined,
         computed: boolean,
@@ -43,7 +44,7 @@ export default class PocketServerParametrizedTask extends React.Component
 
     async clickCompute() {
         if(this.state.hash === "") {
-            const hash = this.state.formData;
+            const hash = this.props.hashMethod(this.props.prediction, this.props.pocket, this.state.formData);
             this.setState({hash: hash});
         }
 
@@ -70,13 +71,17 @@ export default class PocketServerParametrizedTask extends React.Component
 
     // currently after clicking the compute button, a modal is shown for the user to input the task parameters
     render() {
+        let shortHash = this.state.hash;
+        if(this.state.hash.length > 15) {
+            shortHash = this.state.hash.substring(0, 15) + "...";
+        }
         return (
             <div>
                 {
                     !this.state.computed &&
                     <div style={{margin: "0.5rem"}}>
                         <strong>{
-                            this.props.title + ((this.state.hash === "") ? "" : " (" + this.state.hash + ")")
+                            this.props.title + ((this.state.hash === "") ? "" : " (" + shortHash + ")")
                         }:</strong>
                         <div style={{display: 'inline'}}>
                             <LoadingButton
diff --git a/web-server/src/docking_task.py b/web-server/src/docking_task.py
index 460ae8e7..c9cc31d9 100644
--- a/web-server/src/docking_task.py
+++ b/web-server/src/docking_task.py
@@ -145,8 +145,10 @@ def _get_directory(self, prediction_id: str) -> typing.Optional[str]:
         """
         if not re.match("[_,\w]+", prediction_id):
             return None
+        if "user-upload" in self.database_name:
+            return os.path.join(self.root_path, prediction_id)
         directory = prediction_id[1:3]
-        return os.path.join(self.root_path, directory, prediction_id)
+        return os.path.join(self.root_path, directory, prediction_id)        
     
     def _response_file(self, directory: str, file_name: str, mimetype=None):
         """

From 69a8610523243d8ce857171a4e59e2c7413cf065 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 2 May 2023 14:34:12 +0200
Subject: [PATCH 065/154] Documentation, code cleanup

---
 frontend/client/prankweb-api.ts               |  2 +-
 frontend/client/tasks/server-docking-task.tsx | 45 ++++++++++++++++---
 web-server/src/docking_task.py                |  2 +-
 3 files changed, 40 insertions(+), 9 deletions(-)

diff --git a/frontend/client/prankweb-api.ts b/frontend/client/prankweb-api.ts
index 8683d424..bd8155a8 100644
--- a/frontend/client/prankweb-api.ts
+++ b/frontend/client/prankweb-api.ts
@@ -44,7 +44,7 @@ export async function fetchPrediction(
   // We need to navigate to the root, and then we can request the data.
   const url = getApiEndpoint(database, id);
   const response = await fetch(url);
-  var result;
+  let result;
   try {
     result = await response.json();
   } catch {
diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index d56184ef..1c25095a 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -9,18 +9,24 @@ import PocketProperty from "../viewer/components/pocket-property";
 import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 
+/**
+ * Computes distance of 2 points in 3D space.
+ * @param point1 First point
+ * @param point2 Second point
+ * @returns Distance between the points
+*/
 function twoPointsDistance(point1: Point3D, point2: Point3D) {
     return Math.sqrt(Math.pow(point1.x - point2.x, 2) + Math.pow(point1.y - point2.y, 2) + Math.pow(point1.z - point2.z, 2));
 }
 
+/**
+ * Computes a bounding box for the given pocket.
+ * @param plugin Mol* plugin
+ * @param pocket Pocket data
+ * @returns Bounding box
+*/
 function computeBoundingBox(plugin: PluginUIContext, pocket: PocketData) {
-    const coords = getPocketAtomCoordinates(plugin, pocket.surface);
-
-    /*const points: Array<Array<number>> = [];
-    coords.forEach(coord => {
-        console.log(coord);
-        points.push([coord.x, coord.y, coord.z]);
-    });*/
+    const coords: Point3D[] = getPocketAtomCoordinates(plugin, pocket.surface);
 
     const center: Point3D = {
         x: Number(pocket.center[0]),
@@ -140,6 +146,12 @@ export function renderOnServerDockingTaskCompleted(taskData: ServerTaskData, poc
     );
 }
 
+/**
+ * Returns a JSX element that renders the visuals when the task is running.
+ * @param pocket Pocket data
+ * @param hash Task identifier (hash)
+ * @returns JSX element
+ */
 export function renderOnServerDockingTaskRunning(pocket: PocketData, hash: string) {
     let shorterHash = hash;
     if(hash.length > 15) {
@@ -150,6 +162,12 @@ export function renderOnServerDockingTaskRunning(pocket: PocketData, hash: strin
     );
 }
 
+/**
+ * Returns a JSX element that renders the visuals when the task failed.
+ * @param pocket Pocket data
+ * @param hash Task identifier (hash)
+ * @returns JSX element
+*/
 export function renderOnServerDockingTaskFailed(pocket: PocketData, hash: string) {
     let shorterHash = hash;
     if(hash.length > 15) {
@@ -160,10 +178,23 @@ export function renderOnServerDockingTaskFailed(pocket: PocketData, hash: string
     );
 }
 
+/**
+ * Returns a hash that identifies this task, in this case directly the user input.
+ * @param prediction Prediction info
+ * @param pocket Pocket data
+ * @param formData Form data (user input)
+ * @returns Computed hash
+*/
 export function dockingHash(prediction: PredictionInfo, pocket: PocketData, formData: string) {
     return formData;
 }
 
+/**
+ * Downloads the result of the task.
+ * @param hash Task identifier (hash)
+ * @param fileURL URL to download the result from
+ * @returns void
+*/
 function downloadResult(hash: string, fileURL: string) {
     // https://stackoverflow.com/questions/50694881/how-to-download-file-in-react-js
     fetch(fileURL, {
diff --git a/web-server/src/docking_task.py b/web-server/src/docking_task.py
index c9cc31d9..adf3aa06 100644
--- a/web-server/src/docking_task.py
+++ b/web-server/src/docking_task.py
@@ -262,4 +262,4 @@ def _prediction_can_not_be_created(taskinfo: TaskInfo):
         return "", 500
     
 if __name__ == "__main__":
-    pass
\ No newline at end of file
+    pass

From dfd8a83265604899fcd01a706e3bf0c6eeb22818 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Wed, 3 May 2023 10:43:12 +0200
Subject: [PATCH 066/154] Fixed showing previously computed tasks

---
 frontend/client/viewer/application.tsx | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 2f3e51a5..e572a140 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -225,6 +225,8 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
         else if (newTasks.find((t: ServerTaskData) => t.data.status !== task.status)) {
           //update the status
           const index = newTasks.findIndex((t: ServerTaskData) => t.data.id === task.id);
+          let formerResponseData = newTasks[index].data.responseData;
+          task.responseData = formerResponseData;
           newTasks[index].data = task;
         }
       });

From e8d8dd86dbec8657462734208119174a86bccf36 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 4 May 2023 19:51:33 +0200
Subject: [PATCH 067/154] Frontend design changes

---
 frontend/client/tasks/server-docking-task.tsx   |  2 +-
 frontend/client/viewer/components/task-list.tsx | 13 +------------
 2 files changed, 2 insertions(+), 13 deletions(-)

diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index 1c25095a..dc62eb7b 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -138,7 +138,7 @@ export function renderOnServerDockingTaskCompleted(taskData: ServerTaskData, poc
         <PocketProperty inDialog={true} title={"Docking task (" + shorterHash + ")"} data={
             //there should be only one result
             taskData.data.responseData.map((e: any) =>
-                <Button variant="contained" color="success" onClick={() => downloadResult(hash, e.url)}>
+                <Button variant="contained" color="success" size="small" onClick={() => downloadResult(hash, e.url)}>
                     Result
                 </Button>
             )
diff --git a/frontend/client/viewer/components/task-list.tsx b/frontend/client/viewer/components/task-list.tsx
index 7cdae247..0e6b1e71 100644
--- a/frontend/client/viewer/components/task-list.tsx
+++ b/frontend/client/viewer/components/task-list.tsx
@@ -74,18 +74,7 @@ class TaskListContent extends React.Component<{
         return (
             <ul className="list-group list-group-flush">
                 {this.props.tasks.map((task: ServerTaskData, index: number) => {
-                    if(task.data["status"] === "successful") {
-                        return <li key={index} className="list-group-item">{`${task.type} ${task.data.id} ${task.data.initialData["hash"]} ${task.data.lastChange}`}</li>
-                    }
-                    else if(task.data["status"] === "running") {
-                        return <li key={index} className="list-group-item">{`${task.type} ${task.data.id} ${task.data.initialData["hash"]} ${task.data.lastChange} running`}</li>
-                    }
-                    else if(task.data["status"] === "failed") {
-                      return <li key={index} className="list-group-item">{`${task.type} ${task.data.id} ${task.data.initialData["hash"]} ${task.data.lastChange} failed`}</li>
-                    }
-                    else if(task.data["status"] === "queued") {
-                      return <li key={index} className="list-group-item">{`${task.type} ${task.data.id} ${task.data.initialData["hash"]} ${task.data.lastChange} queued`}</li>
-                    }
+                    return <li key={index} className="list-group-item">{`Task ${task.data.id} (hash ${task.data.initialData["hash"]}, pocket ${task.data.initialData.pocket}, last updated ${task.data.lastChange})`}</li>
                 })}
             </ul>
         )

From 41fbf280bee1c984b63f7cf2c71a2391d178fb13 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 7 May 2023 17:09:58 +0200
Subject: [PATCH 068/154] Added default docker-compose env variables

---
 docker-compose.yml | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/docker-compose.yml b/docker-compose.yml
index 31fac70e..045624fe 100644
--- a/docker-compose.yml
+++ b/docker-compose.yml
@@ -31,7 +31,7 @@ services:
     build: https://github.com/mher/flower.git
     command: "celery flower --url_prefix=service/flower"
     environment:
-      CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
+      CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER:-user}:${RABBITMQ_DEFAULT_PASS:-1234}@rabbitmq:5672"
     depends_on:
       rabbitmq:
           condition: service_healthy
@@ -46,7 +46,7 @@ services:
       rabbitmq:
         condition: service_healthy
     environment:
-      CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
+      CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER:-user}:${RABBITMQ_DEFAULT_PASS:-1234}@rabbitmq:5672"
       PRANKWEB_DATA_PREDICTIONS: "/data/prankweb/predictions/"
       PRANKWEB_DATA_DOCKING: "/data/prankweb/docking/"
     volumes:
@@ -64,7 +64,7 @@ services:
       rabbitmq:
         condition: service_healthy
     environment:
-      CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
+      CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER:-user}:${RABBITMQ_DEFAULT_PASS:-1234}@rabbitmq:5672"
       LOCK_DIRECTORY: "/data/prankweb/lock"
     volumes:
       - conservation:/data/conservation
@@ -75,11 +75,11 @@ services:
       context: ./
       dockerfile: ./executor-docking/Dockerfile
       args:
-        UID: ${UID}
-        GID: ${GID}
+        UID: ${UID:-5988}
+        GID: ${GID:-5988}
     command: ["celery", "--app=celery_docking", "worker", "--queues=docking", "--concurrency=4", "--hostname=executor-docking"]
     environment:
-      CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
+      CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER:-user}:${RABBITMQ_DEFAULT_PASS:-1234}@rabbitmq:5672"
     restart: unless-stopped
     volumes:
       - docking:/data/prankweb/docking

From dfe4373b78a15e4a2857c26b046f919c18058f80 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 10 Jul 2023 21:19:11 +0200
Subject: [PATCH 069/154] temp-fix p2rank Dockerfile

---
 executor-p2rank/Dockerfile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/executor-p2rank/Dockerfile b/executor-p2rank/Dockerfile
index 60f12f9d..a67a9a7d 100644
--- a/executor-p2rank/Dockerfile
+++ b/executor-p2rank/Dockerfile
@@ -107,7 +107,7 @@ RUN apt-get update \
   && apt-get -y --no-install-recommends install \
   wget curl \
   python3 python3-pip python3-venv \
-  openjdk-17-jre-headless \
+  default-jre \
   libgomp1 vim
 
 # https://github.com/python/cpython/issues/102134

From 22aff9b9134caa42378639f011bf6e65ee050ecb Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 11 Jul 2023 13:12:48 +0200
Subject: [PATCH 070/154] Added docking to docker-compose-prankweb

---
 docker-compose-prankweb.yml | 25 +++++++++++++++++++++++--
 1 file changed, 23 insertions(+), 2 deletions(-)

diff --git a/docker-compose-prankweb.yml b/docker-compose-prankweb.yml
index cc4e6f10..6dd0d6a8 100644
--- a/docker-compose-prankweb.yml
+++ b/docker-compose-prankweb.yml
@@ -61,16 +61,34 @@ services:
         UID: ${UID}
         GID: ${GID}
     command: ["celery", "--app=celery_p2rank", "worker", "--queues=p2rank", "--concurrency=4", "--hostname=executor-p2rank"]
+    depends_on:
+      rabbitmq:
+        condition: service_healthy
     environment:
       CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
       LOCK_DIRECTORY: "/data/prankweb/lock"
     restart: unless-stopped
     volumes:
       - conservation:/data/conservation
-      - predictions:/data/prankweb
+      - predictions:/data/prankweb/predictions
+      - docking:/data/prankweb/docking
+  executor-docking:
+    build:
+      context: ./
+      dockerfile: ./executor-docking/Dockerfile
+      args:
+        UID: ${UID}
+        GID: ${GID}
+    command: ["celery", "--app=celery_docking", "worker", "--queues=docking", "--concurrency=4", "--hostname=executor-docking"]
+    environment:
+      CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
+    restart: unless-stopped
+    volumes:
+      - docking:/data/prankweb/docking
+      - predictions:/data/prankweb/predictions
     depends_on:
       rabbitmq:
-        condition: service_healthy
+        condition: service_healthy   
   monitor:
     build:
       context: ./
@@ -101,3 +119,6 @@ volumes:
   services:
     external: True
     name: prankweb_services
+  docking:
+    external: True
+    name: prankweb_docking
\ No newline at end of file

From f00ac9ef9614e9f31bdf2890045c2a39dde6c3e0 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Wed, 12 Jul 2023 13:00:09 +0200
Subject: [PATCH 071/154] Show number of tasks only related to the pocket

---
 frontend/client/tasks/client-get-docking-tasks.tsx        | 8 ++++----
 .../client/viewer/components/pocket-dialog-details.tsx    | 2 +-
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/frontend/client/tasks/client-get-docking-tasks.tsx b/frontend/client/tasks/client-get-docking-tasks.tsx
index f518a79c..8eb3d1b9 100644
--- a/frontend/client/tasks/client-get-docking-tasks.tsx
+++ b/frontend/client/tasks/client-get-docking-tasks.tsx
@@ -1,6 +1,6 @@
 import React from "react";
 
-import { ClientTaskData, ClientTaskType } from "../custom-types";
+import { ClientTaskData, ClientTaskType, PocketData, ServerTaskDataContents } from "../custom-types";
 import { PredictionInfo } from "../prankweb-api";
 
 /**
@@ -8,17 +8,17 @@ import { PredictionInfo } from "../prankweb-api";
  * @param prediction Prediction info
  * @returns Data with a number of tasks
 */
-export async function getDockingTaskCount(prediction: PredictionInfo): Promise<ClientTaskData> {
+export async function getDockingTaskCount(prediction: PredictionInfo, pocket: PocketData): Promise<ClientTaskData> {
 
     const json = await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/tasks`)
         .then(res => res.json())
         .catch(err => { 
             console.log(err);
-            setTimeout(() => getDockingTaskCount(prediction), 1000);
+            setTimeout(() => getDockingTaskCount(prediction, pocket), 1000);
         });
 
     if(json) {
-        const numOfTasks = json["tasks"].length;
+        const numOfTasks = json["tasks"].filter((task: ServerTaskDataContents) => task.initialData.pocket == pocket.rank).length;
         return {
             "data": numOfTasks,
             "type": ClientTaskType.DockingTaskCount
diff --git a/frontend/client/viewer/components/pocket-dialog-details.tsx b/frontend/client/viewer/components/pocket-dialog-details.tsx
index 143b7fbb..92ae8ed1 100644
--- a/frontend/client/viewer/components/pocket-dialog-details.tsx
+++ b/frontend/client/viewer/components/pocket-dialog-details.tsx
@@ -53,7 +53,7 @@ export default class PocketDialogDetails extends React.Component
             <div>
                 <PocketProperty inDialog={this.props.inDialog} title="Residues" data={this.props.pocket.residues.join(", ")}/>
                 <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume} prediction={this.props.prediction} compute={() => computePocketVolume(this.props.plugin, this.props.pocket)} renderOnComplete={renderOnTaskVolumeCompleted} />
-                <PocketClientTask inDialog={this.props.inDialog} title="Total docking tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.DockingTaskCount} prediction={this.props.prediction} compute={() => getDockingTaskCount(this.props.prediction)} renderOnComplete={renderOnTaskDockingTasksCountCompleted}/>
+                <PocketClientTask inDialog={this.props.inDialog} title="Total docking tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.DockingTaskCount} prediction={this.props.prediction} compute={() => getDockingTaskCount(this.props.prediction, this.props.pocket)} renderOnComplete={renderOnTaskDockingTasksCountCompleted}/>
                 <PocketServerParametrizedTask inDialog={this.props.inDialog} title="Docking task" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Docking} prediction={this.props.prediction} serverTasks={this.props.serverTasks}
                     modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (in SMILES format)"} compute={(hash) => computeDockingTaskOnBackend(true, this.props.prediction, this.props.pocket, hash, this.props.serverTasks, this.props.plugin)} 
                     renderOnComplete={(data, hash) => renderOnServerDockingTaskCompleted(data, this.props.pocket, hash)} hashMethod={(prediction, pocket, formData) => dockingHash(prediction, pocket, formData)}/>

From 8b560226071a9181a39d170b10fe423776a704a9 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 10 Aug 2023 14:55:18 +0200
Subject: [PATCH 072/154] Initial layout changes

---
 frontend/client/viewer/application.css        | 24 +++++++------
 frontend/client/viewer/application.tsx        | 12 +++++--
 .../components/visualization-tool-box.css     | 12 +++++++
 .../components/visualization-tool-box.tsx     | 35 +++++++++++++++++++
 frontend/client/viewer/rcsb-visualise.ts      |  4 +++
 frontend/client/viewer/viewer.html            | 11 ++++--
 6 files changed, 81 insertions(+), 17 deletions(-)
 create mode 100644 frontend/client/viewer/components/visualization-tool-box.css
 create mode 100644 frontend/client/viewer/components/visualization-tool-box.tsx

diff --git a/frontend/client/viewer/application.css b/frontend/client/viewer/application.css
index 1877f999..ff58129e 100644
--- a/frontend/client/viewer/application.css
+++ b/frontend/client/viewer/application.css
@@ -12,9 +12,16 @@
 }
 
 #application-molstar {
-    position: absolute;
-    bottom: 0;
-    height: 70vh;
+    position: relative;
+    height: 55vh;
+    width: 100%;
+}
+
+#visualization-toolbox {
+    position: relative;
+    height: 15vh;
+    width: 100%;
+    background-color: lightgray;
 }
 
 #application-rcsb {
@@ -22,6 +29,7 @@
     overflow-x: auto;
     overflow-y: auto;
     height: calc(30vh - 68px);
+    margin-bottom: 10px;
 }
 
 #application-rcsb::-webkit-scrollbar {
@@ -42,8 +50,9 @@
     background: #555; 
 }
 
-#pocket-list-aside {
+#information {
     height: 100%;
+    overflow-y: auto;
 }
 
 @media (max-width: 767px) {
@@ -63,13 +72,6 @@
     }
 }
 
-/* Set for Bootstrap md breakpoint. */
-@media (min-width: 768px) {
-    #pocket-list-aside {
-        overflow-y: scroll;
-    }
-}
-
 #sequence-view {
     user-select: none;
 }
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index e572a140..1425f9d4 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -17,6 +17,7 @@ import { createPluginUI } from 'molstar/lib/mol-plugin-ui';
 import 'molstar/lib/mol-plugin-ui/skin/light.scss';
 import { RcsbFv, RcsbFvTrackDataElementInterface } from "@rcsb/rcsb-saguaro";
 import { highlightSurfaceAtomsInViewerLabelId, overPaintPolymer, updatePolymerView, showPocketInCurrentRepresentation } from './molstar-visualise';
+import { VisualizationToolBox } from "./components/visualization-tool-box";
 
 /**
  * A function to render the actual PrankWeb viewer.
@@ -46,10 +47,15 @@ export async function renderProteinView(predictionInfo: PredictionInfo) {
   });
 
   // Render pocket list on the right side (or bottom for smartphones) using React.
-  const container = (window.innerWidth >= 768) ? document.getElementById('pocket-list-aside') : document.getElementById('pocket-list-aside-mobile');
-  const root = createRoot(container!);
-  root.render(<Application molstarPlugin={MolstarPlugin} predictionInfo={predictionInfo}
+  const pocketListContainer = (window.innerWidth >= 768) ? document.getElementById('pocket-list-aside') : document.getElementById('pocket-list-aside-mobile');
+  const pocketListRoot = createRoot(pocketListContainer!);
+  pocketListRoot.render(<Application molstarPlugin={MolstarPlugin} predictionInfo={predictionInfo}
     pocketsView={PocketsViewType.Surface_Atoms_Color} polymerView={PolymerViewType.Gaussian_Surface} polymerColor={PolymerColorType.Clean}/>);
+
+  // Render the tool box on the bottom of the visualization using React.
+  const toolBoxContainer = document.getElementById('visualization-toolbox');
+  const toolBoxRoot = createRoot(toolBoxContainer!);
+  toolBoxRoot.render(<VisualizationToolBox/>);
 }
 
 /**
diff --git a/frontend/client/viewer/components/visualization-tool-box.css b/frontend/client/viewer/components/visualization-tool-box.css
new file mode 100644
index 00000000..4b61caaa
--- /dev/null
+++ b/frontend/client/viewer/components/visualization-tool-box.css
@@ -0,0 +1,12 @@
+.visualization-toolbox-container {
+    display: flex;
+    justify-content: space-evenly;
+    align-items: center;
+    padding-top: 10px;
+}
+
+.visualization-toolbox-option-title {
+    font-size: 1.2em;
+    font-weight: bold;
+    text-align: center;
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/visualization-tool-box.tsx b/frontend/client/viewer/components/visualization-tool-box.tsx
new file mode 100644
index 00000000..44a63720
--- /dev/null
+++ b/frontend/client/viewer/components/visualization-tool-box.tsx
@@ -0,0 +1,35 @@
+import { Button } from "@mui/material";
+import React from "react";
+
+import "./visualization-tool-box.css"
+
+export class VisualizationToolBox extends React.Component<{}, {}> {
+
+    render() {
+        return (
+        <div className="visualization-toolbox-container">
+            <div className="visualization-toolbox-option">
+                <div className="visualization-toolbox-option-title">
+                    Option 1
+                </div>
+                <div className="visualization-toolbox-option-description">
+                    <Button variant="contained" color="primary" className="visualization-toolbox-button">
+                        Test Button
+                    </Button>
+                </div>
+            </div>
+
+            <div className="visualization-toolbox-option">
+                <div className="visualization-toolbox-option-title">
+                    Option 2
+                </div>
+                <div className="visualization-toolbox-option-description">
+                    <Button variant="contained" color="primary" className="visualization-toolbox-button">
+                        Test Button 2
+                    </Button>
+                </div>
+            </div>
+        </div>
+        );
+    }
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/rcsb-visualise.ts b/frontend/client/viewer/rcsb-visualise.ts
index 463783e3..fcea94c3 100644
--- a/frontend/client/viewer/rcsb-visualise.ts
+++ b/frontend/client/viewer/rcsb-visualise.ts
@@ -44,6 +44,7 @@ export function initRcsb(data: PredictionData, molstarPlugin: PluginUIContext) {
 function calculateViewerWidth() {
     const width = window.innerWidth;
 
+
     const xs = 768;
     const lg = 1200;
 
@@ -52,6 +53,9 @@ function calculateViewerWidth() {
 
     if(width <= xs) return width;
 
+    //TODO: temp solution, needs to be changed
+    return Math.floor(width * (5/12)) - 250;
+
     if(width <= lg) {
         return Math.floor(width * (8/12)) - 230;
     }
diff --git a/frontend/client/viewer/viewer.html b/frontend/client/viewer/viewer.html
index eca0b5e3..e671a84e 100644
--- a/frontend/client/viewer/viewer.html
+++ b/frontend/client/viewer/viewer.html
@@ -16,9 +16,14 @@
   <p class="text-center" id="message-text"></p>
 </div>
 <div id="analyze" class="display-none row">
-  <div id="application-rcsb" class="col-xs-12 col-md-8 col-xl-10"></div>
-  <div id="pocket-list-aside" class="col-xs-12 col-md-4 col-xl-2"></div>
-  <div id="application-molstar" class="col-xs-12 col-md-8 col-xl-10"></div>
+  <div id="visualization" class="col-xs-12 col-md-5 col-xl-5">
+    <div id="application-rcsb"></div>
+    <div id="application-molstar"></div>
+    <div id="visualization-toolbox"></div>
+  </div>
+  <div id="information" class="col-xs-12 col-md-7 col-xl-7">
+    <div id="pocket-list-aside"></div>
+  </div>
 </div>
 <div id="pocket-list-aside-mobile" class="col-xs-12"></div>
 <div id="footer">

From 1de540a3501d19f8b03955cdfc59ac23d908cd4f Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 10 Aug 2023 16:02:56 +0200
Subject: [PATCH 073/154] Updated npm packages

---
 frontend/package-lock.json | 4276 ++++++++++++++++++++----------------
 frontend/package.json      |   78 +-
 2 files changed, 2453 insertions(+), 1901 deletions(-)

diff --git a/frontend/package-lock.json b/frontend/package-lock.json
index b81496bb..eea45cc1 100644
--- a/frontend/package-lock.json
+++ b/frontend/package-lock.json
@@ -7,71 +7,80 @@
       "name": "prankweb-frontend",
       "license": "MIT",
       "dependencies": {
-        "@babel/preset-env": "^7.20.2",
-        "@babel/preset-react": "^7.18.6",
-        "@emotion/react": "^11.10.6",
-        "@emotion/styled": "^11.10.6",
-        "@mui/lab": "^5.0.0-alpha.124",
-        "@mui/material": "^5.11.14",
-        "@rcsb/rcsb-saguaro": "^2.5.9",
+        "@babel/preset-env": "^7.22.10",
+        "@babel/preset-react": "^7.22.5",
+        "@emotion/react": "^11.11.1",
+        "@emotion/styled": "^11.11.0",
+        "@mui/lab": "^5.0.0-alpha.139",
+        "@mui/material": "^5.14.4",
+        "@rcsb/rcsb-saguaro": "^2.5.13",
         "autoprefixer": "^10.4.14",
-        "babel-loader": "^9.1.2",
-        "bootstrap": "^5.2.3",
-        "bootstrap-icons": "^1.10.3",
+        "babel-loader": "^9.1.3",
+        "bootstrap": "^5.3.1",
+        "bootstrap-icons": "^1.10.5",
         "clean-webpack-plugin": "^4.0.0",
         "copy-webpack-plugin": "^11.0.0",
-        "core-js": "^3.29.1",
+        "core-js": "^3.32.0",
         "cross-env": "^7.0.3",
-        "css-loader": "^6.7.3",
+        "css-loader": "^6.8.1",
         "express-http-proxy": "^1.6.3",
-        "handlebars": "^4.7.7",
+        "handlebars": "^4.7.8",
         "handlebars-loader": "^1.7.3",
         "html-loader": "^4.2.0",
-        "html-webpack-plugin": "^5.5.0",
-        "mini-css-extract-plugin": "^2.7.5",
-        "molstar": "^3.32.0",
-        "postcss-loader": "^7.1.0",
+        "html-webpack-plugin": "^5.5.3",
+        "mini-css-extract-plugin": "^2.7.6",
+        "molstar": "^3.38.3",
+        "postcss-loader": "^7.3.3",
         "quickhull3d": "^2.1.0",
         "react": "^18.2.0",
         "react-dom": "^18.2.0",
         "react-draggable": "^4.4.5",
-        "react-icons": "^4.8.0",
-        "sass": "^1.60.0",
-        "sass-loader": "^13.2.1",
-        "style-loader": "^3.3.2",
-        "ts-loader": "^9.4.2",
-        "typescript": "^5.0.2",
+        "react-icons": "^4.10.1",
+        "sass": "^1.65.1",
+        "sass-loader": "^13.3.2",
+        "style-loader": "^3.3.3",
+        "ts-loader": "^9.4.4",
+        "typescript": "^5.1.6",
         "underscore-template-loader": "^1.2.0",
-        "webpack": "^5.76.3",
-        "webpack-cli": "^5.0.1",
-        "webpack-merge": "^5.8.0",
+        "webpack": "^5.88.2",
+        "webpack-cli": "^5.1.4",
+        "webpack-merge": "^5.9.0",
         "webpackbar": "^5.0.2",
-        "winston": "^3.8.2",
-        "yaml": "^2.2.1"
+        "winston": "^3.10.0",
+        "yaml": "^2.3.1"
       },
       "devDependencies": {
-        "@babel/core": "^7.21.3",
-        "@babel/eslint-parser": "^7.21.3",
-        "@types/react": "^18.0.29",
-        "@types/react-dom": "^18.0.11",
-        "babel-jest": "^29.5.0",
-        "eslint": "^8.36.0",
-        "eslint-plugin-jest": "^27.2.1",
-        "eslint-plugin-react": "^7.32.2",
-        "eslint-webpack-plugin": "^4.0.0",
+        "@babel/core": "^7.22.10",
+        "@babel/eslint-parser": "^7.22.10",
+        "@types/react": "^18.2.20",
+        "@types/react-dom": "^18.2.7",
+        "babel-jest": "^29.6.2",
+        "eslint": "^8.46.0",
+        "eslint-plugin-jest": "^27.2.3",
+        "eslint-plugin-react": "^7.33.1",
+        "eslint-webpack-plugin": "^4.0.1",
         "exports-loader": "^4.0.0",
         "express": "^4.18.2",
         "imports-loader": "^4.0.1",
-        "webpack-dev-middleware": "^6.0.2",
-        "webpack-hot-middleware": "^2.25.3"
+        "webpack-dev-middleware": "^6.1.1",
+        "webpack-hot-middleware": "^2.25.4"
+      }
+    },
+    "node_modules/@aashutoshrathi/word-wrap": {
+      "version": "1.2.6",
+      "resolved": "https://registry.npmjs.org/@aashutoshrathi/word-wrap/-/word-wrap-1.2.6.tgz",
+      "integrity": "sha512-1Yjs2SvM8TflER/OD3cOjhWWOZb58A2t7wpE2S9XfBYTiIl+XFhQG2bjy4Pu1I+EAlCNUzRDYDdFwFYUKvXcIA==",
+      "dev": true,
+      "engines": {
+        "node": ">=0.10.0"
       }
     },
     "node_modules/@ampproject/remapping": {
-      "version": "2.2.0",
-      "resolved": "https://registry.npmjs.org/@ampproject/remapping/-/remapping-2.2.0.tgz",
-      "integrity": "sha512-qRmjj8nj9qmLTQXXmaR1cck3UXSRMPrbsLJAasZpF+t3riI71BXed5ebIOYwQntykeZuhjsdweEc9BxH5Jc26w==",
+      "version": "2.2.1",
+      "resolved": "https://registry.npmjs.org/@ampproject/remapping/-/remapping-2.2.1.tgz",
+      "integrity": "sha512-lFMjJTrFL3j7L9yBxwYfCq2k6qqwHyzuUl/XBnif78PWTJYyL/dfowQHWE3sp6U6ZzqWiiIZnpTMO96zhkjwtg==",
       "dependencies": {
-        "@jridgewell/gen-mapping": "^0.1.0",
+        "@jridgewell/gen-mapping": "^0.3.0",
         "@jridgewell/trace-mapping": "^0.3.9"
       },
       "engines": {
@@ -79,44 +88,45 @@
       }
     },
     "node_modules/@babel/code-frame": {
-      "version": "7.18.6",
-      "resolved": "https://registry.npmjs.org/@babel/code-frame/-/code-frame-7.18.6.tgz",
-      "integrity": "sha512-TDCmlK5eOvH+eH7cdAFlNXeVJqWIQ7gW9tY1GJIpUtFb6CmjVyq2VM3u71bOyR8CRihcCgMUYoDNyLXao3+70Q==",
+      "version": "7.22.10",
+      "resolved": "https://registry.npmjs.org/@babel/code-frame/-/code-frame-7.22.10.tgz",
+      "integrity": "sha512-/KKIMG4UEL35WmI9OlvMhurwtytjvXoFcGNrOvyG9zIzA8YmPjVtIZUf7b05+TPO7G7/GEmLHDaoCgACHl9hhA==",
       "dependencies": {
-        "@babel/highlight": "^7.18.6"
+        "@babel/highlight": "^7.22.10",
+        "chalk": "^2.4.2"
       },
       "engines": {
         "node": ">=6.9.0"
       }
     },
     "node_modules/@babel/compat-data": {
-      "version": "7.21.0",
-      "resolved": "https://registry.npmjs.org/@babel/compat-data/-/compat-data-7.21.0.tgz",
-      "integrity": "sha512-gMuZsmsgxk/ENC3O/fRw5QY8A9/uxQbbCEypnLIiYYc/qVJtEV7ouxC3EllIIwNzMqAQee5tanFabWsUOutS7g==",
+      "version": "7.22.9",
+      "resolved": "https://registry.npmjs.org/@babel/compat-data/-/compat-data-7.22.9.tgz",
+      "integrity": "sha512-5UamI7xkUcJ3i9qVDS+KFDEK8/7oJ55/sJMB1Ge7IEapr7KfdfV/HErR+koZwOfd+SgtFKOKRhRakdg++DcJpQ==",
       "engines": {
         "node": ">=6.9.0"
       }
     },
     "node_modules/@babel/core": {
-      "version": "7.21.3",
-      "resolved": "https://registry.npmjs.org/@babel/core/-/core-7.21.3.tgz",
-      "integrity": "sha512-qIJONzoa/qiHghnm0l1n4i/6IIziDpzqc36FBs4pzMhDUraHqponwJLiAKm1hGLP3OSB/TVNz6rMwVGpwxxySw==",
+      "version": "7.22.10",
+      "resolved": "https://registry.npmjs.org/@babel/core/-/core-7.22.10.tgz",
+      "integrity": "sha512-fTmqbbUBAwCcre6zPzNngvsI0aNrPZe77AeqvDxWM9Nm+04RrJ3CAmGHA9f7lJQY6ZMhRztNemy4uslDxTX4Qw==",
       "dependencies": {
         "@ampproject/remapping": "^2.2.0",
-        "@babel/code-frame": "^7.18.6",
-        "@babel/generator": "^7.21.3",
-        "@babel/helper-compilation-targets": "^7.20.7",
-        "@babel/helper-module-transforms": "^7.21.2",
-        "@babel/helpers": "^7.21.0",
-        "@babel/parser": "^7.21.3",
-        "@babel/template": "^7.20.7",
-        "@babel/traverse": "^7.21.3",
-        "@babel/types": "^7.21.3",
+        "@babel/code-frame": "^7.22.10",
+        "@babel/generator": "^7.22.10",
+        "@babel/helper-compilation-targets": "^7.22.10",
+        "@babel/helper-module-transforms": "^7.22.9",
+        "@babel/helpers": "^7.22.10",
+        "@babel/parser": "^7.22.10",
+        "@babel/template": "^7.22.5",
+        "@babel/traverse": "^7.22.10",
+        "@babel/types": "^7.22.10",
         "convert-source-map": "^1.7.0",
         "debug": "^4.1.0",
         "gensync": "^1.0.0-beta.2",
         "json5": "^2.2.2",
-        "semver": "^6.3.0"
+        "semver": "^6.3.1"
       },
       "engines": {
         "node": ">=6.9.0"
@@ -127,29 +137,29 @@
       }
     },
     "node_modules/@babel/eslint-parser": {
-      "version": "7.21.3",
-      "resolved": "https://registry.npmjs.org/@babel/eslint-parser/-/eslint-parser-7.21.3.tgz",
-      "integrity": "sha512-kfhmPimwo6k4P8zxNs8+T7yR44q1LdpsZdE1NkCsVlfiuTPRfnGgjaF8Qgug9q9Pou17u6wneYF0lDCZJATMFg==",
+      "version": "7.22.10",
+      "resolved": "https://registry.npmjs.org/@babel/eslint-parser/-/eslint-parser-7.22.10.tgz",
+      "integrity": "sha512-0J8DNPRXQRLeR9rPaUMM3fA+RbixjnVLe/MRMYCkp3hzgsSuxCHQ8NN8xQG1wIHKJ4a1DTROTvFJdW+B5/eOsg==",
       "dev": true,
       "dependencies": {
         "@nicolo-ribaudo/eslint-scope-5-internals": "5.1.1-v1",
         "eslint-visitor-keys": "^2.1.0",
-        "semver": "^6.3.0"
+        "semver": "^6.3.1"
       },
       "engines": {
         "node": "^10.13.0 || ^12.13.0 || >=14.0.0"
       },
       "peerDependencies": {
-        "@babel/core": ">=7.11.0",
+        "@babel/core": "^7.11.0",
         "eslint": "^7.5.0 || ^8.0.0"
       }
     },
     "node_modules/@babel/generator": {
-      "version": "7.21.3",
-      "resolved": "https://registry.npmjs.org/@babel/generator/-/generator-7.21.3.tgz",
-      "integrity": "sha512-QS3iR1GYC/YGUnW7IdggFeN5c1poPUurnGttOV/bZgPGV+izC/D8HnD6DLwod0fsatNyVn1G3EVWMYIF0nHbeA==",
+      "version": "7.22.10",
+      "resolved": "https://registry.npmjs.org/@babel/generator/-/generator-7.22.10.tgz",
+      "integrity": "sha512-79KIf7YiWjjdZ81JnLujDRApWtl7BxTqWD88+FFdQEIOG8LJ0etDOM7CXuIgGJa55sGOwZVwuEsaLEm0PJ5/+A==",
       "dependencies": {
-        "@babel/types": "^7.21.3",
+        "@babel/types": "^7.22.10",
         "@jridgewell/gen-mapping": "^0.3.2",
         "@jridgewell/trace-mapping": "^0.3.17",
         "jsesc": "^2.5.1"
@@ -158,73 +168,57 @@
         "node": ">=6.9.0"
       }
     },
-    "node_modules/@babel/generator/node_modules/@jridgewell/gen-mapping": {
-      "version": "0.3.2",
-      "resolved": "https://registry.npmjs.org/@jridgewell/gen-mapping/-/gen-mapping-0.3.2.tgz",
-      "integrity": "sha512-mh65xKQAzI6iBcFzwv28KVWSmCkdRBWoOh+bYQGW3+6OZvbbN3TqMGo5hqYxQniRcH9F2VZIoJCm4pa3BPDK/A==",
-      "dependencies": {
-        "@jridgewell/set-array": "^1.0.1",
-        "@jridgewell/sourcemap-codec": "^1.4.10",
-        "@jridgewell/trace-mapping": "^0.3.9"
-      },
-      "engines": {
-        "node": ">=6.0.0"
-      }
-    },
     "node_modules/@babel/helper-annotate-as-pure": {
-      "version": "7.18.6",
-      "resolved": "https://registry.npmjs.org/@babel/helper-annotate-as-pure/-/helper-annotate-as-pure-7.18.6.tgz",
-      "integrity": "sha512-duORpUiYrEpzKIop6iNbjnwKLAKnJ47csTyRACyEmWj0QdUrm5aqNJGHSSEQSUAvNW0ojX0dOmK9dZduvkfeXA==",
+      "version": "7.22.5",
+      "resolved": "https://registry.npmjs.org/@babel/helper-annotate-as-pure/-/helper-annotate-as-pure-7.22.5.tgz",
+      "integrity": "sha512-LvBTxu8bQSQkcyKOU+a1btnNFQ1dMAd0R6PyW3arXes06F6QLWLIrd681bxRPIXlrMGR3XYnW9JyML7dP3qgxg==",
       "dependencies": {
-        "@babel/types": "^7.18.6"
+        "@babel/types": "^7.22.5"
       },
       "engines": {
         "node": ">=6.9.0"
       }
     },
     "node_modules/@babel/helper-builder-binary-assignment-operator-visitor": {
-      "version": "7.18.9",
-      "resolved": "https://registry.npmjs.org/@babel/helper-builder-binary-assignment-operator-visitor/-/helper-builder-binary-assignment-operator-visitor-7.18.9.tgz",
-      "integrity": "sha512-yFQ0YCHoIqarl8BCRwBL8ulYUaZpz3bNsA7oFepAzee+8/+ImtADXNOmO5vJvsPff3qi+hvpkY/NYBTrBQgdNw==",
+      "version": "7.22.10",
+      "resolved": "https://registry.npmjs.org/@babel/helper-builder-binary-assignment-operator-visitor/-/helper-builder-binary-assignment-operator-visitor-7.22.10.tgz",
+      "integrity": "sha512-Av0qubwDQxC56DoUReVDeLfMEjYYSN1nZrTUrWkXd7hpU73ymRANkbuDm3yni9npkn+RXy9nNbEJZEzXr7xrfQ==",
       "dependencies": {
-        "@babel/helper-explode-assignable-expression": "^7.18.6",
-        "@babel/types": "^7.18.9"
+        "@babel/types": "^7.22.10"
       },
       "engines": {
         "node": ">=6.9.0"
       }
     },
     "node_modules/@babel/helper-compilation-targets": {
-      "version": "7.20.7",
-      "resolved": "https://registry.npmjs.org/@babel/helper-compilation-targets/-/helper-compilation-targets-7.20.7.tgz",
-      "integrity": "sha512-4tGORmfQcrc+bvrjb5y3dG9Mx1IOZjsHqQVUz7XCNHO+iTmqxWnVg3KRygjGmpRLJGdQSKuvFinbIb0CnZwHAQ==",
+      "version": "7.22.10",
+      "resolved": "https://registry.npmjs.org/@babel/helper-compilation-targets/-/helper-compilation-targets-7.22.10.tgz",
+      "integrity": "sha512-JMSwHD4J7SLod0idLq5PKgI+6g/hLD/iuWBq08ZX49xE14VpVEojJ5rHWptpirV2j020MvypRLAXAO50igCJ5Q==",
       "dependencies": {
-        "@babel/compat-data": "^7.20.5",
-        "@babel/helper-validator-option": "^7.18.6",
-        "browserslist": "^4.21.3",
+        "@babel/compat-data": "^7.22.9",
+        "@babel/helper-validator-option": "^7.22.5",
+        "browserslist": "^4.21.9",
         "lru-cache": "^5.1.1",
-        "semver": "^6.3.0"
+        "semver": "^6.3.1"
       },
       "engines": {
         "node": ">=6.9.0"
-      },
-      "peerDependencies": {
-        "@babel/core": "^7.0.0"
       }
     },
     "node_modules/@babel/helper-create-class-features-plugin": {
-      "version": "7.21.0",
-      "resolved": "https://registry.npmjs.org/@babel/helper-create-class-features-plugin/-/helper-create-class-features-plugin-7.21.0.tgz",
-      "integrity": "sha512-Q8wNiMIdwsv5la5SPxNYzzkPnjgC0Sy0i7jLkVOCdllu/xcVNkr3TeZzbHBJrj+XXRqzX5uCyCoV9eu6xUG7KQ==",
+      "version": "7.22.10",
+      "resolved": "https://registry.npmjs.org/@babel/helper-create-class-features-plugin/-/helper-create-class-features-plugin-7.22.10.tgz",
+      "integrity": "sha512-5IBb77txKYQPpOEdUdIhBx8VrZyDCQ+H82H0+5dX1TmuscP5vJKEE3cKurjtIw/vFwzbVH48VweE78kVDBrqjA==",
       "dependencies": {
-        "@babel/helper-annotate-as-pure": "^7.18.6",
-        "@babel/helper-environment-visitor": "^7.18.9",
-        "@babel/helper-function-name": "^7.21.0",
-        "@babel/helper-member-expression-to-functions": "^7.21.0",
-        "@babel/helper-optimise-call-expression": "^7.18.6",
-        "@babel/helper-replace-supers": "^7.20.7",
-        "@babel/helper-skip-transparent-expression-wrappers": "^7.20.0",
-        "@babel/helper-split-export-declaration": "^7.18.6"
+        "@babel/helper-annotate-as-pure": "^7.22.5",
+        "@babel/helper-environment-visitor": "^7.22.5",
+        "@babel/helper-function-name": "^7.22.5",
+        "@babel/helper-member-expression-to-functions": "^7.22.5",
+        "@babel/helper-optimise-call-expression": "^7.22.5",
+        "@babel/helper-replace-supers": "^7.22.9",
+        "@babel/helper-skip-transparent-expression-wrappers": "^7.22.5",
+        "@babel/helper-split-export-declaration": "^7.22.6",
+        "semver": "^6.3.1"
       },
       "engines": {
         "node": ">=6.9.0"
@@ -234,12 +228,13 @@
       }
     },
     "node_modules/@babel/helper-create-regexp-features-plugin": {
-      "version": "7.21.0",
-      "resolved": "https://registry.npmjs.org/@babel/helper-create-regexp-features-plugin/-/helper-create-regexp-features-plugin-7.21.0.tgz",
-      "integrity": "sha512-N+LaFW/auRSWdx7SHD/HiARwXQju1vXTW4fKr4u5SgBUTm51OKEjKgj+cs00ggW3kEvNqwErnlwuq7Y3xBe4eg==",
+      "version": "7.22.9",
+      "resolved": "https://registry.npmjs.org/@babel/helper-create-regexp-features-plugin/-/helper-create-regexp-features-plugin-7.22.9.tgz",
+      "integrity": "sha512-+svjVa/tFwsNSG4NEy1h85+HQ5imbT92Q5/bgtS7P0GTQlP8WuFdqsiABmQouhiFGyV66oGxZFpeYHza1rNsKw==",
       "dependencies": {
-        "@babel/helper-annotate-as-pure": "^7.18.6",
-        "regexpu-core": "^5.3.1"
+        "@babel/helper-annotate-as-pure": "^7.22.5",
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+        "has-tostringtag": "^1.0.0"
       },
       "engines": {
         "node": ">= 0.4"
@@ -11755,14 +12186,14 @@
       }
     },
     "node_modules/wildcard": {
-      "version": "2.0.0",
-      "resolved": "https://registry.npmjs.org/wildcard/-/wildcard-2.0.0.tgz",
-      "integrity": "sha512-JcKqAHLPxcdb9KM49dufGXn2x3ssnfjbcaQdLlfZsL9rH9wgDQjUtDxbo8NE0F6SFvydeu1VhZe7hZuHsB2/pw=="
+      "version": "2.0.1",
+      "resolved": "https://registry.npmjs.org/wildcard/-/wildcard-2.0.1.tgz",
+      "integrity": "sha512-CC1bOL87PIWSBhDcTrdeLo6eGT7mCFtrg0uIJtqJUFyK+eJnzl8A1niH56uu7KMa5XFrtiV+AQuHO3n7DsHnLQ=="
     },
     "node_modules/winston": {
-      "version": "3.8.2",
-      "resolved": "https://registry.npmjs.org/winston/-/winston-3.8.2.tgz",
-      "integrity": "sha512-MsE1gRx1m5jdTTO9Ld/vND4krP2To+lgDoMEHGGa4HIlAUyXJtfc7CxQcGXVyz2IBpw5hbFkj2b/AtUdQwyRew==",
+      "version": "3.10.0",
+      "resolved": "https://registry.npmjs.org/winston/-/winston-3.10.0.tgz",
+      "integrity": "sha512-nT6SIDaE9B7ZRO0u3UvdrimG0HkB7dSTAgInQnNR2SOPJ4bvq5q79+pXLftKmP52lJGW15+H5MCK0nM9D3KB/g==",
       "dependencies": {
         "@colors/colors": "1.5.0",
         "@dabh/diagnostics": "^2.0.2",
@@ -11793,20 +12224,141 @@
         "node": ">= 6.4.0"
       }
     },
-    "node_modules/word-wrap": {
-      "version": "1.2.3",
-      "resolved": "https://registry.npmjs.org/word-wrap/-/word-wrap-1.2.3.tgz",
-      "integrity": "sha512-Hz/mrNwitNRh/HUAtM/VT/5VH+ygD6DV7mYKZAtHOrbs8U7lvPS6xf7EJKMF0uW1KJCl0H701g3ZGus+muE5vQ==",
-      "dev": true,
-      "engines": {
-        "node": ">=0.10.0"
-      }
-    },
     "node_modules/wordwrap": {
       "version": "1.0.0",
       "resolved": "https://registry.npmjs.org/wordwrap/-/wordwrap-1.0.0.tgz",
       "integrity": "sha512-gvVzJFlPycKc5dZN4yPkP8w7Dc37BtP1yczEneOb4uq34pXZcvrtRTmWV8W+Ume+XCxKgbjM+nevkyFPMybd4Q=="
     },
+    "node_modules/wrap-ansi": {
+      "version": "8.1.0",
+      "resolved": "https://registry.npmjs.org/wrap-ansi/-/wrap-ansi-8.1.0.tgz",
+      "integrity": "sha512-si7QWI6zUMq56bESFvagtmzMdGOtoxfR+Sez11Mobfc7tm+VkUckk9bW2UeffTGVUbOksxmSw0AA2gs8g71NCQ==",
+      "optional": true,
+      "dependencies": {
+        "ansi-styles": "^6.1.0",
+        "string-width": "^5.0.1",
+        "strip-ansi": "^7.0.1"
+      },
+      "engines": {
+        "node": ">=12"
+      },
+      "funding": {
+        "url": "https://github.com/chalk/wrap-ansi?sponsor=1"
+      }
+    },
+    "node_modules/wrap-ansi-cjs": {
+      "name": "wrap-ansi",
+      "version": "7.0.0",
+      "resolved": "https://registry.npmjs.org/wrap-ansi/-/wrap-ansi-7.0.0.tgz",
+      "integrity": "sha512-YVGIj2kamLSTxw6NsZjoBxfSwsn0ycdesmc4p+Q21c5zPuZ1pl+NfxVdxPtdHvmNVOQ6XSYG4AUtyt/Fi7D16Q==",
+      "optional": true,
+      "dependencies": {
+        "ansi-styles": "^4.0.0",
+        "string-width": "^4.1.0",
+        "strip-ansi": "^6.0.0"
+      },
+      "engines": {
+        "node": ">=10"
+      },
+      "funding": {
+        "url": "https://github.com/chalk/wrap-ansi?sponsor=1"
+      }
+    },
+    "node_modules/wrap-ansi-cjs/node_modules/ansi-styles": {
+      "version": "4.3.0",
+      "resolved": "https://registry.npmjs.org/ansi-styles/-/ansi-styles-4.3.0.tgz",
+      "integrity": "sha512-zbB9rCJAT1rbjiVDb2hqKFHNYLxgtk8NURxZ3IZwD3F6NtxbXZQCnnSi1Lkx+IDohdPlFp222wVALIheZJQSEg==",
+      "optional": true,
+      "dependencies": {
+        "color-convert": "^2.0.1"
+      },
+      "engines": {
+        "node": ">=8"
+      },
+      "funding": {
+        "url": "https://github.com/chalk/ansi-styles?sponsor=1"
+      }
+    },
+    "node_modules/wrap-ansi-cjs/node_modules/color-convert": {
+      "version": "2.0.1",
+      "resolved": "https://registry.npmjs.org/color-convert/-/color-convert-2.0.1.tgz",
+      "integrity": "sha512-RRECPsj7iu/xb5oKYcsFHSppFNnsj/52OVTRKb4zP5onXwVF3zVmmToNcOfGC+CRDpfK/U584fMg38ZHCaElKQ==",
+      "optional": true,
+      "dependencies": {
+        "color-name": "~1.1.4"
+      },
+      "engines": {
+        "node": ">=7.0.0"
+      }
+    },
+    "node_modules/wrap-ansi-cjs/node_modules/color-name": {
+      "version": "1.1.4",
+      "resolved": "https://registry.npmjs.org/color-name/-/color-name-1.1.4.tgz",
+      "integrity": "sha512-dOy+3AuW3a2wNbZHIuMZpTcgjGuLU/uBL/ubcZF9OXbDo8ff4O8yVp5Bf0efS8uEoYo5q4Fx7dY9OgQGXgAsQA==",
+      "optional": true
+    },
+    "node_modules/wrap-ansi/node_modules/ansi-regex": {
+      "version": "6.0.1",
+      "resolved": "https://registry.npmjs.org/ansi-regex/-/ansi-regex-6.0.1.tgz",
+      "integrity": "sha512-n5M855fKb2SsfMIiFFoVrABHJC8QtHwVx+mHWP3QcEqBHYienj5dHSgjbxtC0WEZXYt4wcD6zrQElDPhFuZgfA==",
+      "optional": true,
+      "engines": {
+        "node": ">=12"
+      },
+      "funding": {
+        "url": "https://github.com/chalk/ansi-regex?sponsor=1"
+      }
+    },
+    "node_modules/wrap-ansi/node_modules/ansi-styles": {
+      "version": "6.2.1",
+      "resolved": "https://registry.npmjs.org/ansi-styles/-/ansi-styles-6.2.1.tgz",
+      "integrity": "sha512-bN798gFfQX+viw3R7yrGWRqnrN2oRkEkUjjl4JNn4E8GxxbjtG3FbrEIIY3l8/hrwUwIeCZvi4QuOTP4MErVug==",
+      "optional": true,
+      "engines": {
+        "node": ">=12"
+      },
+      "funding": {
+        "url": "https://github.com/chalk/ansi-styles?sponsor=1"
+      }
+    },
+    "node_modules/wrap-ansi/node_modules/emoji-regex": {
+      "version": "9.2.2",
+      "resolved": "https://registry.npmjs.org/emoji-regex/-/emoji-regex-9.2.2.tgz",
+      "integrity": "sha512-L18DaJsXSUk2+42pv8mLs5jJT2hqFkFE4j21wOmgbUqsZ2hL72NsUU785g9RXgo3s0ZNgVl42TiHp3ZtOv/Vyg==",
+      "optional": true
+    },
+    "node_modules/wrap-ansi/node_modules/string-width": {
+      "version": "5.1.2",
+      "resolved": "https://registry.npmjs.org/string-width/-/string-width-5.1.2.tgz",
+      "integrity": "sha512-HnLOCR3vjcY8beoNLtcjZ5/nxn2afmME6lhrDrebokqMap+XbeW8n9TXpPDOqdGK5qcI3oT0GKTW6wC7EMiVqA==",
+      "optional": true,
+      "dependencies": {
+        "eastasianwidth": "^0.2.0",
+        "emoji-regex": "^9.2.2",
+        "strip-ansi": "^7.0.1"
+      },
+      "engines": {
+        "node": ">=12"
+      },
+      "funding": {
+        "url": "https://github.com/sponsors/sindresorhus"
+      }
+    },
+    "node_modules/wrap-ansi/node_modules/strip-ansi": {
+      "version": "7.1.0",
+      "resolved": "https://registry.npmjs.org/strip-ansi/-/strip-ansi-7.1.0.tgz",
+      "integrity": "sha512-iq6eVVI64nQQTRYq2KtEg2d2uU7LElhTJwsH4YzIHZshxlgZms/wIc4VoDQTlG/IvVIrBKG06CrZnp0qv7hkcQ==",
+      "optional": true,
+      "dependencies": {
+        "ansi-regex": "^6.0.1"
+      },
+      "engines": {
+        "node": ">=12"
+      },
+      "funding": {
+        "url": "https://github.com/chalk/strip-ansi?sponsor=1"
+      }
+    },
     "node_modules/wrappy": {
       "version": "1.0.2",
       "resolved": "https://registry.npmjs.org/wrappy/-/wrappy-1.0.2.tgz",
@@ -11848,9 +12400,9 @@
       "integrity": "sha512-a4UGQaWPH59mOXUYnAG2ewncQS4i4F43Tv3JoAM+s2VDAmS9NsK8GpDMLrCHPksFT7h3K6TOoUNn2pb7RoXx4g=="
     },
     "node_modules/yaml": {
-      "version": "2.2.1",
-      "resolved": "https://registry.npmjs.org/yaml/-/yaml-2.2.1.tgz",
-      "integrity": "sha512-e0WHiYql7+9wr4cWMx3TVQrNwejKaEe7/rHNmQmqRjazfOP5W8PB6Jpebb5o6fIapbz9o9+2ipcaTM2ZwDI6lw==",
+      "version": "2.3.1",
+      "resolved": "https://registry.npmjs.org/yaml/-/yaml-2.3.1.tgz",
+      "integrity": "sha512-2eHWfjaoXgTBC2jNM1LRef62VQa0umtvRiDSk6HSzW7RvS5YtkabJrwYLLEKWBc8a5U2PTSCs+dJjUTJdlHsWQ==",
       "engines": {
         "node": ">= 14"
       }
diff --git a/frontend/package.json b/frontend/package.json
index f07d8c41..f655eb18 100644
--- a/frontend/package.json
+++ b/frontend/package.json
@@ -8,62 +8,62 @@
     "build": "cross-env NODE_ENV=production webpack --config build/webpack.production.js"
   },
   "dependencies": {
-    "@babel/preset-env": "^7.20.2",
-    "@babel/preset-react": "^7.18.6",
-    "@emotion/react": "^11.10.6",
-    "@emotion/styled": "^11.10.6",
-    "@mui/lab": "^5.0.0-alpha.124",
-    "@mui/material": "^5.11.14",
-    "@rcsb/rcsb-saguaro": "^2.5.9",
+    "@babel/preset-env": "^7.22.10",
+    "@babel/preset-react": "^7.22.5",
+    "@emotion/react": "^11.11.1",
+    "@emotion/styled": "^11.11.0",
+    "@mui/lab": "^5.0.0-alpha.139",
+    "@mui/material": "^5.14.4",
+    "@rcsb/rcsb-saguaro": "^2.5.13",
     "autoprefixer": "^10.4.14",
-    "babel-loader": "^9.1.2",
-    "bootstrap": "^5.2.3",
-    "bootstrap-icons": "^1.10.3",
+    "babel-loader": "^9.1.3",
+    "bootstrap": "^5.3.1",
+    "bootstrap-icons": "^1.10.5",
     "clean-webpack-plugin": "^4.0.0",
     "copy-webpack-plugin": "^11.0.0",
-    "core-js": "^3.29.1",
+    "core-js": "^3.32.0",
     "cross-env": "^7.0.3",
-    "css-loader": "^6.7.3",
+    "css-loader": "^6.8.1",
     "express-http-proxy": "^1.6.3",
-    "handlebars": "^4.7.7",
+    "handlebars": "^4.7.8",
     "handlebars-loader": "^1.7.3",
     "html-loader": "^4.2.0",
-    "html-webpack-plugin": "^5.5.0",
-    "mini-css-extract-plugin": "^2.7.5",
-    "molstar": "^3.32.0",
-    "postcss-loader": "^7.1.0",
+    "html-webpack-plugin": "^5.5.3",
+    "mini-css-extract-plugin": "^2.7.6",
+    "molstar": "^3.38.3",
+    "postcss-loader": "^7.3.3",
     "quickhull3d": "^2.1.0",
     "react": "^18.2.0",
     "react-dom": "^18.2.0",
     "react-draggable": "^4.4.5",
-    "react-icons": "^4.8.0",
-    "sass": "^1.60.0",
-    "sass-loader": "^13.2.1",
-    "style-loader": "^3.3.2",
-    "ts-loader": "^9.4.2",
-    "typescript": "^5.0.2",
+    "react-icons": "^4.10.1",
+    "sass": "^1.65.1",
+    "sass-loader": "^13.3.2",
+    "style-loader": "^3.3.3",
+    "ts-loader": "^9.4.4",
+    "typescript": "^5.1.6",
     "underscore-template-loader": "^1.2.0",
-    "webpack": "^5.76.3",
-    "webpack-cli": "^5.0.1",
-    "webpack-merge": "^5.8.0",
+    "webpack": "^5.88.2",
+    "webpack-cli": "^5.1.4",
+    "webpack-merge": "^5.9.0",
     "webpackbar": "^5.0.2",
-    "winston": "^3.8.2",
-    "yaml": "^2.2.1"
+    "winston": "^3.10.0",
+    "yaml": "^2.3.1"
   },
   "devDependencies": {
-    "@babel/core": "^7.21.3",
-    "@babel/eslint-parser": "^7.21.3",
-    "@types/react": "^18.0.29",
-    "@types/react-dom": "^18.0.11",
-    "babel-jest": "^29.5.0",
-    "eslint": "^8.36.0",
-    "eslint-plugin-jest": "^27.2.1",
-    "eslint-plugin-react": "^7.32.2",
-    "eslint-webpack-plugin": "^4.0.0",
+    "@babel/core": "^7.22.10",
+    "@babel/eslint-parser": "^7.22.10",
+    "@types/react": "^18.2.20",
+    "@types/react-dom": "^18.2.7",
+    "babel-jest": "^29.6.2",
+    "eslint": "^8.46.0",
+    "eslint-plugin-jest": "^27.2.3",
+    "eslint-plugin-react": "^7.33.1",
+    "eslint-webpack-plugin": "^4.0.1",
     "exports-loader": "^4.0.0",
     "express": "^4.18.2",
     "imports-loader": "^4.0.1",
-    "webpack-dev-middleware": "^6.0.2",
-    "webpack-hot-middleware": "^2.25.3"
+    "webpack-dev-middleware": "^6.1.1",
+    "webpack-hot-middleware": "^2.25.4"
   }
 }

From 4524515be4b04a0a6d30f8e996873171932f9ad6 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 10 Aug 2023 16:04:50 +0200
Subject: [PATCH 074/154] Added 1D viewer toggle button

---
 .../components/visualization-tool-box.tsx     | 29 +++++++++++++++++--
 1 file changed, 26 insertions(+), 3 deletions(-)

diff --git a/frontend/client/viewer/components/visualization-tool-box.tsx b/frontend/client/viewer/components/visualization-tool-box.tsx
index 44a63720..d7d310a8 100644
--- a/frontend/client/viewer/components/visualization-tool-box.tsx
+++ b/frontend/client/viewer/components/visualization-tool-box.tsx
@@ -5,16 +5,39 @@ import "./visualization-tool-box.css"
 
 export class VisualizationToolBox extends React.Component<{}, {}> {
 
+    constructor(props: any) {
+        super(props);
+        this.toggle1DViewer = this.toggle1DViewer.bind(this);
+        this.vh = this.vh.bind(this);
+    }
+
+    vh(percent: number) {
+        const h = Math.max(document.documentElement.clientHeight, window.innerHeight || 0);
+        return (percent * h) / 100;
+    }
+
+    toggle1DViewer() {
+        const viewer1D = document.getElementById("application-rcsb");
+        if(!viewer1D) return;
+        viewer1D.style.display = viewer1D.style.display === "none" ? "block" : "none";
+
+        const viewer3D = document.getElementById("application-molstar");
+        if(!viewer3D) return;
+        //be aware that the heights should correspond to the original viewer heights defined in CSS
+        //55vh is the default height of the 3D viewer
+        viewer3D.style.height = viewer3D.style.height === "85%" ? "55vh" : "85%";
+    }
+
     render() {
         return (
         <div className="visualization-toolbox-container">
             <div className="visualization-toolbox-option">
                 <div className="visualization-toolbox-option-title">
-                    Option 1
+                    Toggle 1D viewer
                 </div>
                 <div className="visualization-toolbox-option-description">
-                    <Button variant="contained" color="primary" className="visualization-toolbox-button">
-                        Test Button
+                    <Button variant="contained" color="primary" className="visualization-toolbox-button" onClick={this.toggle1DViewer}>
+                        Toggle
                     </Button>
                 </div>
             </div>

From a49764eb5acec9185677a3d3abbe8dc1bd9e301d Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Fri, 11 Aug 2023 14:20:21 +0200
Subject: [PATCH 075/154] Removed original toolbox, added a new one

---
 frontend/client/viewer/application.css        |   2 +-
 frontend/client/viewer/application.tsx        |  42 +++--
 .../components/visualization-tool-box.css     |  11 +-
 .../components/visualization-tool-box.tsx     | 150 ++++++++++++++++--
 4 files changed, 183 insertions(+), 22 deletions(-)

diff --git a/frontend/client/viewer/application.css b/frontend/client/viewer/application.css
index ff58129e..4ddae962 100644
--- a/frontend/client/viewer/application.css
+++ b/frontend/client/viewer/application.css
@@ -21,7 +21,7 @@
     position: relative;
     height: 15vh;
     width: 100%;
-    background-color: lightgray;
+    background-color: #ffffff;
 }
 
 #application-rcsb {
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 1425f9d4..12ed58e3 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -46,16 +46,12 @@ export async function renderProteinView(predictionInfo: PredictionInfo) {
       }
   });
 
+
   // Render pocket list on the right side (or bottom for smartphones) using React.
   const pocketListContainer = (window.innerWidth >= 768) ? document.getElementById('pocket-list-aside') : document.getElementById('pocket-list-aside-mobile');
   const pocketListRoot = createRoot(pocketListContainer!);
   pocketListRoot.render(<Application molstarPlugin={MolstarPlugin} predictionInfo={predictionInfo}
     pocketsView={PocketsViewType.Surface_Atoms_Color} polymerView={PolymerViewType.Gaussian_Surface} polymerColor={PolymerColorType.Clean}/>);
-
-  // Render the tool box on the bottom of the visualization using React.
-  const toolBoxContainer = document.getElementById('visualization-toolbox');
-  const toolBoxRoot = createRoot(toolBoxContainer!);
-  toolBoxRoot.render(<VisualizationToolBox/>);
 }
 
 /**
@@ -89,13 +85,13 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
   }
 
   componentDidMount() {
-    //console.log("Application::componentDidMount");
     this.loadData();
     this.getTaskList();
   }
 
   /**
    * Loads the data from the server and sends them to the plugins.
+   * Also renders the tool box on the bottom of the visualization using React.
    */
   async loadData() {
     this.setState({
@@ -104,6 +100,8 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     });
     const {molstarPlugin, predictionInfo} = this.props;
 
+    let loadedData: [PredictionData, RcsbFv] | null = null;
+
     //at first we need the plugins to download the needed data and visualise them
     await sendDataToPlugins(
       molstarPlugin,
@@ -112,6 +110,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       predictionInfo.metadata.structureName,
       predictionInfo.metadata.predictedStructure ? true : false
     ).then((data) => {
+      loadedData = data;
       this.setState({
       "isLoading": false,
       "data": data[0],
@@ -122,8 +121,33 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       })
       console.log(error);
     });
+
+    if(!loadedData) return;
+
+    // Render the tool box on the bottom of the visualization using React.
+    const toolBoxContainer = document.getElementById('visualization-toolbox');
+    const toolBoxRoot = createRoot(toolBoxContainer!);
+    const downloadAs = `prankweb-${this.props.predictionInfo.metadata.predictionName}.zip`;
+    const isPredicted = predictionInfo.metadata["predictedStructure"] === true;
+    
+    toolBoxRoot.render(<VisualizationToolBox 
+      downloadUrl={getApiDownloadUrl(this.props.predictionInfo)}
+      downloadAs={downloadAs}
+      molstarPlugin={this.props.molstarPlugin}
+      predictionData={loadedData[0]}
+      pluginRcsb={loadedData[1]}
+      isPredicted={isPredicted}
+      polymerView={this.state.polymerView}
+      pocketsView={this.state.pocketsView}
+      polymerColor={this.state.polymerColor}
+      onShowConfidentChange={this.onShowConfidentChange}
+      onPolymerViewChange={this.onPolymerViewChange}
+      onPocketsViewChange={this.onPocketsViewChange}
+      onPolymerColorChange={this.onPolymerColorChange}
+      />);
   }
 
+  // TODO: remove some of these as they are duplicated in visualization-tool-box.tsx
   // The following functions are called by the child components to change the visualisation via the child components.
   onPolymerViewChange(value: PolymerViewType) {
     this.setState({"polymerView": value});
@@ -257,6 +281,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       const isPredicted = predictionInfo.metadata["predictedStructure"] === true;
       return (
         <div>
+          {/*
           <ToolBox
             predictionData={this.state.data}
             downloadUrl={getApiDownloadUrl(predictionInfo)}
@@ -271,14 +296,11 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             isShowOnlyPredicted={this.state.isShowOnlyPredicted}
             onShowConfidentChange={this.onShowConfidentChange}
           />
+      */}
           <StructureInformation
             metadata={predictionInfo.metadata}
             database={predictionInfo.database}
           />
-          <TaskList 
-            prediction={predictionInfo}
-            tasks={this.state.serverTasks}
-          />
           <PocketList 
             data={this.state.data}
             showAll={this.onShowAllPockets}
diff --git a/frontend/client/viewer/components/visualization-tool-box.css b/frontend/client/viewer/components/visualization-tool-box.css
index 4b61caaa..7a356544 100644
--- a/frontend/client/viewer/components/visualization-tool-box.css
+++ b/frontend/client/viewer/components/visualization-tool-box.css
@@ -1,12 +1,19 @@
 .visualization-toolbox-container {
     display: flex;
-    justify-content: space-evenly;
+    justify-content: space-around;
     align-items: center;
     padding-top: 10px;
+    flex-wrap: wrap;
+    row-gap: 10px;
 }
 
-.visualization-toolbox-option-title {
+.visualization-toolbox-option-name {
     font-size: 1.2em;
     font-weight: bold;
     text-align: center;
+}
+
+.visualization-toolbox-option-link {
+    text-decoration: none;
+    color: white;
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/visualization-tool-box.tsx b/frontend/client/viewer/components/visualization-tool-box.tsx
index d7d310a8..e48ea48d 100644
--- a/frontend/client/viewer/components/visualization-tool-box.tsx
+++ b/frontend/client/viewer/components/visualization-tool-box.tsx
@@ -1,14 +1,48 @@
-import { Button } from "@mui/material";
+import { Box, Button, FormControl, FormHelperText, InputLabel, MenuItem, Select } from "@mui/material";
 import React from "react";
 
 import "./visualization-tool-box.css"
+import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData } from "../../custom-types";
+import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
+import { RcsbFv } from "@rcsb/rcsb-saguaro";
 
-export class VisualizationToolBox extends React.Component<{}, {}> {
+export class VisualizationToolBox extends React.Component<{
+    downloadUrl: string,
+    downloadAs: string,
+    molstarPlugin: PluginUIContext,
+    pluginRcsb: RcsbFv,
+    predictionData: PredictionData,
+    isPredicted: boolean,
+    polymerView: PolymerViewType,
+    pocketsView: PocketsViewType,
+    polymerColor: PolymerColorType,
+    onPolymerViewChange: (polymerView: PolymerViewType) => void,
+    onPocketsViewChange: (pocketsView: PocketsViewType) => void,
+    onPolymerColorChange: (polymerColor: PolymerColorType) => void,
+    onShowConfidentChange: () => void,
+}, {
+    polymerView: PolymerViewType,
+    pocketsView: PocketsViewType,
+    polymerColor: PolymerColorType,
+    isShowOnlyPredicted: boolean
+}> {
 
     constructor(props: any) {
         super(props);
         this.toggle1DViewer = this.toggle1DViewer.bind(this);
         this.vh = this.vh.bind(this);
+        this.scoresDataAvailable = this.scoresDataAvailable.bind(this);
+        this.changePolymerView = this.changePolymerView.bind(this);
+        this.changePocketsView = this.changePocketsView.bind(this);
+        this.changePolymerColor = this.changePolymerColor.bind(this);
+        this.changeShowConfident = this.changeShowConfident.bind(this);
+
+        this.state = {
+            polymerView: this.props.polymerView,
+            pocketsView: this.props.pocketsView,
+            polymerColor: this.props.polymerColor,
+            isShowOnlyPredicted: false
+        }
     }
 
     vh(percent: number) {
@@ -28,13 +62,36 @@ export class VisualizationToolBox extends React.Component<{}, {}> {
         viewer3D.style.height = viewer3D.style.height === "85%" ? "55vh" : "85%";
     }
 
+    scoresDataAvailable(data: number[] | undefined) {
+        if(data === undefined) return false;
+        return !data.every((value) => value === 0); //if every value is 0, then we consider that data is not available
+    }
+
+    //We need to track changes both in the parent and in the child component.
+    changePolymerView(polymerView: PolymerViewType) {
+        this.setState({polymerView: polymerView});
+        this.props.onPolymerViewChange(polymerView);
+    }
+
+    changePocketsView(pocketsView: PocketsViewType) {
+        this.setState({pocketsView: pocketsView});
+        this.props.onPocketsViewChange(pocketsView);
+    }
+
+    changePolymerColor(polymerColor: PolymerColorType) {
+        this.setState({polymerColor: polymerColor});
+        this.props.onPolymerColorChange(polymerColor);
+    }
+
+    changeShowConfident() {
+        this.setState({isShowOnlyPredicted: !this.state.isShowOnlyPredicted});
+        this.props.onShowConfidentChange();
+    }
+
     render() {
         return (
         <div className="visualization-toolbox-container">
             <div className="visualization-toolbox-option">
-                <div className="visualization-toolbox-option-title">
-                    Toggle 1D viewer
-                </div>
                 <div className="visualization-toolbox-option-description">
                     <Button variant="contained" color="primary" className="visualization-toolbox-button" onClick={this.toggle1DViewer}>
                         Toggle
@@ -43,15 +100,90 @@ export class VisualizationToolBox extends React.Component<{}, {}> {
             </div>
 
             <div className="visualization-toolbox-option">
-                <div className="visualization-toolbox-option-title">
-                    Option 2
-                </div>
                 <div className="visualization-toolbox-option-description">
                     <Button variant="contained" color="primary" className="visualization-toolbox-button">
-                        Test Button 2
+                    <a href={this.props.downloadUrl} download={this.props.downloadAs} className="visualization-toolbox-option-link">
+                        Download
+                    </a>
                     </Button>
                 </div>
             </div>
+
+            {this.props.isPredicted && (
+                <div className="visualization-toolbox-option">
+                    <div className="visualization-toolbox-option-description">
+                        <Button variant="contained" color="primary" className="visualization-toolbox-button" onClick={this.changeShowConfident}>
+                            {this.state.isShowOnlyPredicted ? "Show all regions" : "Show confident regions"}
+                        </Button>
+                    </div>
+                </div>
+            )}
+
+            <div className="visualization-toolbox-option">
+                <div className="visualization-toolbox-option-description">
+                <Box>
+                    <FormControl size="small">
+                        <InputLabel id="protein-select-label">Protein visualization</InputLabel>
+                        <Select
+                            labelId="protein-select-label"
+                            id="protein-select"
+                            value={this.state.polymerView}
+                            label="Protein visualization"
+                            onChange={(event) => this.changePolymerView(event.target.value as PolymerViewType)}
+                        >
+                        <MenuItem value={PolymerViewType.Atoms}>Balls and Sticks</MenuItem>
+                        <MenuItem value={PolymerViewType.Gaussian_Surface}>Surface</MenuItem>
+                        <MenuItem value={PolymerViewType.Cartoon}>Cartoon</MenuItem>
+                        </Select>
+                    </FormControl>
+                </Box>
+                </div>
+            </div>
+
+            <div className="visualization-toolbox-option">
+                <div className="visualization-toolbox-option-description">
+                <Box>
+                    <FormControl size="small">
+                        <InputLabel id="pockets-color-select-label">Pockets visualization (color by)</InputLabel>
+                        <Select
+                            labelId="pockets-color-select-label"
+                            id="pockets-color-select"
+                            value={this.state.pocketsView}
+                            label="Pockets visualization (color by)"
+                            onChange={(event) => this.changePocketsView(event.target.value as PocketsViewType)}
+                        >
+                        <MenuItem value={PocketsViewType.Ball_Stick_Atoms_Color}>Balls and Sticks (atoms)</MenuItem>
+                        <MenuItem value={PocketsViewType.Ball_Stick_Residues_Color}>Balls and Sticks (residues)</MenuItem>
+                        <MenuItem value={PocketsViewType.Surface_Atoms_Color}>Surface (atoms)</MenuItem>
+                        <MenuItem value={PocketsViewType.Surface_Residues_Color}>Surface (residues)</MenuItem>
+                        </Select>
+                    </FormControl>
+                </Box>
+                </div>
+            </div>
+
+            <div className="visualization-toolbox-option">
+                <div className="visualization-toolbox-option-description">
+                <Box>
+                    <FormControl size="small">
+                        <InputLabel id="polymer-color-select-label">Polymer coloring</InputLabel>
+                        <Select
+                            labelId="pockets-color-select-label"
+                            id="pockets-color-select"
+                            value={this.state.polymerColor}
+                            label="Polymer coloring"
+                            onChange={(event) => this.changePolymerColor(event.target.value as PolymerColorType)}
+                        >
+                            <MenuItem value={PolymerColorType.Clean}>Clear</MenuItem>
+                        {this.scoresDataAvailable(this.props.predictionData.structure.scores.conservation) && 
+                            <MenuItem value={PolymerColorType.Conservation}>Conservation</MenuItem>}
+                        {this.scoresDataAvailable(this.props.predictionData.structure.scores.plddt) && 
+                            <MenuItem value={PolymerColorType.AlphaFold}>AlphaFold confidence</MenuItem>}
+                        </Select>
+                    </FormControl>
+                </Box>
+                </div>
+            </div>
         </div>
         );
     }

From 5ccc0b8e9cc00ead87c1fc1567b6f765f9dc5723 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 13 Aug 2023 16:21:08 +0200
Subject: [PATCH 076/154] Improved styles of the new toolbox

---
 .../components/visualization-tool-box.css     |   4 +-
 .../components/visualization-tool-box.tsx     | 162 +++++++++---------
 2 files changed, 85 insertions(+), 81 deletions(-)

diff --git a/frontend/client/viewer/components/visualization-tool-box.css b/frontend/client/viewer/components/visualization-tool-box.css
index 7a356544..fcbc922d 100644
--- a/frontend/client/viewer/components/visualization-tool-box.css
+++ b/frontend/client/viewer/components/visualization-tool-box.css
@@ -1,4 +1,4 @@
-.visualization-toolbox-container {
+.visualization-toolbox-row {
     display: flex;
     justify-content: space-around;
     align-items: center;
@@ -15,5 +15,5 @@
 
 .visualization-toolbox-option-link {
     text-decoration: none;
-    color: white;
+    color: inherit;
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/visualization-tool-box.tsx b/frontend/client/viewer/components/visualization-tool-box.tsx
index e48ea48d..3bb3950b 100644
--- a/frontend/client/viewer/components/visualization-tool-box.tsx
+++ b/frontend/client/viewer/components/visualization-tool-box.tsx
@@ -91,97 +91,101 @@ export class VisualizationToolBox extends React.Component<{
     render() {
         return (
         <div className="visualization-toolbox-container">
-            <div className="visualization-toolbox-option">
-                <div className="visualization-toolbox-option-description">
-                    <Button variant="contained" color="primary" className="visualization-toolbox-button" onClick={this.toggle1DViewer}>
-                        Toggle
-                    </Button>
+            <div className="visualization-toolbox-row">
+                <div className="visualization-toolbox-option">
+                    <div className="visualization-toolbox-option-description">
+                        <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.toggle1DViewer}>
+                            Toggle
+                        </Button>
+                    </div>
                 </div>
-            </div>
 
-            <div className="visualization-toolbox-option">
-                <div className="visualization-toolbox-option-description">
-                    <Button variant="contained" color="primary" className="visualization-toolbox-button">
-                    <a href={this.props.downloadUrl} download={this.props.downloadAs} className="visualization-toolbox-option-link">
-                        Download
-                    </a>
-                    </Button>
+                <div className="visualization-toolbox-option">
+                    <div className="visualization-toolbox-option-description">
+                        <Button variant="outlined" color="primary" className="visualization-toolbox-button">
+                        <a href={this.props.downloadUrl} download={this.props.downloadAs} className="visualization-toolbox-option-link">
+                            Download
+                        </a>
+                        </Button>
+                    </div>
                 </div>
+
+                {this.props.isPredicted && (
+                    <div className="visualization-toolbox-option">
+                        <div className="visualization-toolbox-option-description">
+                            <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.changeShowConfident}>
+                                {this.state.isShowOnlyPredicted ? "Show all regions" : "Show confident regions"}
+                            </Button>
+                        </div>
+                    </div>
+                )}
             </div>
 
-            {this.props.isPredicted && (
+            <div className="visualization-toolbox-row">
                 <div className="visualization-toolbox-option">
                     <div className="visualization-toolbox-option-description">
-                        <Button variant="contained" color="primary" className="visualization-toolbox-button" onClick={this.changeShowConfident}>
-                            {this.state.isShowOnlyPredicted ? "Show all regions" : "Show confident regions"}
-                        </Button>
+                    <Box>
+                        <FormControl size="small">
+                            <InputLabel id="protein-select-label">Protein visualization</InputLabel>
+                            <Select
+                                labelId="protein-select-label"
+                                id="protein-select"
+                                value={this.state.polymerView}
+                                label="Protein visualization"
+                                onChange={(event) => this.changePolymerView(event.target.value as PolymerViewType)}
+                            >
+                            <MenuItem value={PolymerViewType.Atoms}>Balls and Sticks</MenuItem>
+                            <MenuItem value={PolymerViewType.Gaussian_Surface}>Surface</MenuItem>
+                            <MenuItem value={PolymerViewType.Cartoon}>Cartoon</MenuItem>
+                            </Select>
+                        </FormControl>
+                    </Box>
                     </div>
                 </div>
-            )}
-
-            <div className="visualization-toolbox-option">
-                <div className="visualization-toolbox-option-description">
-                <Box>
-                    <FormControl size="small">
-                        <InputLabel id="protein-select-label">Protein visualization</InputLabel>
-                        <Select
-                            labelId="protein-select-label"
-                            id="protein-select"
-                            value={this.state.polymerView}
-                            label="Protein visualization"
-                            onChange={(event) => this.changePolymerView(event.target.value as PolymerViewType)}
-                        >
-                        <MenuItem value={PolymerViewType.Atoms}>Balls and Sticks</MenuItem>
-                        <MenuItem value={PolymerViewType.Gaussian_Surface}>Surface</MenuItem>
-                        <MenuItem value={PolymerViewType.Cartoon}>Cartoon</MenuItem>
-                        </Select>
-                    </FormControl>
-                </Box>
-                </div>
-            </div>
 
-            <div className="visualization-toolbox-option">
-                <div className="visualization-toolbox-option-description">
-                <Box>
-                    <FormControl size="small">
-                        <InputLabel id="pockets-color-select-label">Pockets visualization (color by)</InputLabel>
-                        <Select
-                            labelId="pockets-color-select-label"
-                            id="pockets-color-select"
-                            value={this.state.pocketsView}
-                            label="Pockets visualization (color by)"
-                            onChange={(event) => this.changePocketsView(event.target.value as PocketsViewType)}
-                        >
-                        <MenuItem value={PocketsViewType.Ball_Stick_Atoms_Color}>Balls and Sticks (atoms)</MenuItem>
-                        <MenuItem value={PocketsViewType.Ball_Stick_Residues_Color}>Balls and Sticks (residues)</MenuItem>
-                        <MenuItem value={PocketsViewType.Surface_Atoms_Color}>Surface (atoms)</MenuItem>
-                        <MenuItem value={PocketsViewType.Surface_Residues_Color}>Surface (residues)</MenuItem>
-                        </Select>
-                    </FormControl>
-                </Box>
+                <div className="visualization-toolbox-option">
+                    <div className="visualization-toolbox-option-description">
+                    <Box>
+                        <FormControl size="small">
+                            <InputLabel id="pockets-color-select-label">Pockets visualization (color by)</InputLabel>
+                            <Select
+                                labelId="pockets-color-select-label"
+                                id="pockets-color-select"
+                                value={this.state.pocketsView}
+                                label="Pockets visualization (color by)"
+                                onChange={(event) => this.changePocketsView(event.target.value as PocketsViewType)}
+                            >
+                            <MenuItem value={PocketsViewType.Ball_Stick_Atoms_Color}>Balls and Sticks (atoms)</MenuItem>
+                            <MenuItem value={PocketsViewType.Ball_Stick_Residues_Color}>Balls and Sticks (residues)</MenuItem>
+                            <MenuItem value={PocketsViewType.Surface_Atoms_Color}>Surface (atoms)</MenuItem>
+                            <MenuItem value={PocketsViewType.Surface_Residues_Color}>Surface (residues)</MenuItem>
+                            </Select>
+                        </FormControl>
+                    </Box>
+                    </div>
                 </div>
-            </div>
 
-            <div className="visualization-toolbox-option">
-                <div className="visualization-toolbox-option-description">
-                <Box>
-                    <FormControl size="small">
-                        <InputLabel id="polymer-color-select-label">Polymer coloring</InputLabel>
-                        <Select
-                            labelId="pockets-color-select-label"
-                            id="pockets-color-select"
-                            value={this.state.polymerColor}
-                            label="Polymer coloring"
-                            onChange={(event) => this.changePolymerColor(event.target.value as PolymerColorType)}
-                        >
-                            <MenuItem value={PolymerColorType.Clean}>Clear</MenuItem>
-                        {this.scoresDataAvailable(this.props.predictionData.structure.scores.conservation) && 
-                            <MenuItem value={PolymerColorType.Conservation}>Conservation</MenuItem>}
-                        {this.scoresDataAvailable(this.props.predictionData.structure.scores.plddt) && 
-                            <MenuItem value={PolymerColorType.AlphaFold}>AlphaFold confidence</MenuItem>}
-                        </Select>
-                    </FormControl>
-                </Box>
+                <div className="visualization-toolbox-option">
+                    <div className="visualization-toolbox-option-description">
+                    <Box>
+                        <FormControl size="small">
+                            <InputLabel id="polymer-color-select-label">Polymer coloring</InputLabel>
+                            <Select
+                                labelId="pockets-color-select-label"
+                                id="pockets-color-select"
+                                value={this.state.polymerColor}
+                                label="Polymer coloring"
+                                onChange={(event) => this.changePolymerColor(event.target.value as PolymerColorType)}
+                            >
+                                <MenuItem value={PolymerColorType.Clean}>Clear</MenuItem>
+                            {this.scoresDataAvailable(this.props.predictionData.structure.scores.conservation) && 
+                                <MenuItem value={PolymerColorType.Conservation}>Conservation</MenuItem>}
+                            {this.scoresDataAvailable(this.props.predictionData.structure.scores.plddt) && 
+                                <MenuItem value={PolymerColorType.AlphaFold}>AlphaFold confidence</MenuItem>}
+                            </Select>
+                        </FormControl>
+                    </Box>
+                    </div>
                 </div>
             </div>
         </div>

From f4dec46b03d7b202db749d89be662e7b0a719707 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 22 Aug 2023 14:45:26 +0200
Subject: [PATCH 077/154] Updated npm packages

---
 frontend/package-lock.json | 462 +++++++++++++++++++++++++++----------
 frontend/package.json      |  17 +-
 2 files changed, 349 insertions(+), 130 deletions(-)

diff --git a/frontend/package-lock.json b/frontend/package-lock.json
index eea45cc1..0745aab6 100644
--- a/frontend/package-lock.json
+++ b/frontend/package-lock.json
@@ -11,16 +11,17 @@
         "@babel/preset-react": "^7.22.5",
         "@emotion/react": "^11.11.1",
         "@emotion/styled": "^11.11.0",
-        "@mui/lab": "^5.0.0-alpha.139",
-        "@mui/material": "^5.14.4",
+        "@mui/icons-material": "^5.14.3",
+        "@mui/lab": "^5.0.0-alpha.140",
+        "@mui/material": "^5.14.5",
         "@rcsb/rcsb-saguaro": "^2.5.13",
-        "autoprefixer": "^10.4.14",
+        "autoprefixer": "^10.4.15",
         "babel-loader": "^9.1.3",
         "bootstrap": "^5.3.1",
         "bootstrap-icons": "^1.10.5",
         "clean-webpack-plugin": "^4.0.0",
         "copy-webpack-plugin": "^11.0.0",
-        "core-js": "^3.32.0",
+        "core-js": "^3.32.1",
         "cross-env": "^7.0.3",
         "css-loader": "^6.8.1",
         "express-http-proxy": "^1.6.3",
@@ -36,7 +37,7 @@
         "react-dom": "^18.2.0",
         "react-draggable": "^4.4.5",
         "react-icons": "^4.10.1",
-        "sass": "^1.65.1",
+        "sass": "^1.66.1",
         "sass-loader": "^13.3.2",
         "style-loader": "^3.3.3",
         "ts-loader": "^9.4.4",
@@ -54,10 +55,10 @@
         "@babel/eslint-parser": "^7.22.10",
         "@types/react": "^18.2.20",
         "@types/react-dom": "^18.2.7",
-        "babel-jest": "^29.6.2",
-        "eslint": "^8.46.0",
+        "babel-jest": "^29.6.3",
+        "eslint": "^8.47.0",
         "eslint-plugin-jest": "^27.2.3",
-        "eslint-plugin-react": "^7.33.1",
+        "eslint-plugin-react": "^7.33.2",
         "eslint-webpack-plugin": "^4.0.1",
         "exports-loader": "^4.0.0",
         "express": "^4.18.2",
@@ -1955,9 +1956,9 @@
       }
     },
     "node_modules/@eslint/eslintrc": {
-      "version": "2.1.1",
-      "resolved": "https://registry.npmjs.org/@eslint/eslintrc/-/eslintrc-2.1.1.tgz",
-      "integrity": "sha512-9t7ZA7NGGK8ckelF0PQCfcxIUzs1Md5rrO6U/c+FIQNanea5UZC0wqKXH4vHBccmu4ZJgZ2idtPeW7+Q2npOEA==",
+      "version": "2.1.2",
+      "resolved": "https://registry.npmjs.org/@eslint/eslintrc/-/eslintrc-2.1.2.tgz",
+      "integrity": "sha512-+wvgpDsrB1YqAMdEUCcnTlpfVBH7Vqn6A/NT3D8WVXFIaKMlErPIZT3oCIAVCOtarRpMtelZLqJeU3t7WY6X6g==",
       "dev": true,
       "dependencies": {
         "ajv": "^6.12.4",
@@ -1984,9 +1985,9 @@
       "dev": true
     },
     "node_modules/@eslint/eslintrc/node_modules/globals": {
-      "version": "13.20.0",
-      "resolved": "https://registry.npmjs.org/globals/-/globals-13.20.0.tgz",
-      "integrity": "sha512-Qg5QtVkCy/kv3FUSlu4ukeZDVf9ee0iXLAUYX13gbR17bnejFTzr4iS9bY7kwCf1NztRNm1t91fjOiyx4CSwPQ==",
+      "version": "13.21.0",
+      "resolved": "https://registry.npmjs.org/globals/-/globals-13.21.0.tgz",
+      "integrity": "sha512-ybyme3s4yy/t/3s35bewwXKOf7cvzfreG2lH0lZl0JB7I4GxRP2ghxOK/Nb9EkRXdbBXZLfq/p/0W2JUONB/Gg==",
       "dev": true,
       "dependencies": {
         "type-fest": "^0.20.2"
@@ -2011,9 +2012,9 @@
       }
     },
     "node_modules/@eslint/js": {
-      "version": "8.46.0",
-      "resolved": "https://registry.npmjs.org/@eslint/js/-/js-8.46.0.tgz",
-      "integrity": "sha512-a8TLtmPi8xzPkCbp/OGFUo5yhRkHM2Ko9kOWP4znJr0WAhWyThaw3PnwX4vOTWOAMsV2uRt32PPDcEz63esSaA==",
+      "version": "8.47.0",
+      "resolved": "https://registry.npmjs.org/@eslint/js/-/js-8.47.0.tgz",
+      "integrity": "sha512-P6omY1zv5MItm93kLM8s2vr1HICJH8v0dvddDhysbIuZ+vcjOHg5Zbkf1mTkcmi2JA9oBG2anOkRnW8WJTS8Og==",
       "dev": true,
       "engines": {
         "node": "^12.22.0 || ^14.17.0 || >=16.0.0"
@@ -2145,9 +2146,9 @@
       }
     },
     "node_modules/@jest/schemas": {
-      "version": "29.6.0",
-      "resolved": "https://registry.npmjs.org/@jest/schemas/-/schemas-29.6.0.tgz",
-      "integrity": "sha512-rxLjXyJBTL4LQeJW3aKo0M/+GkCOXsO+8i9Iu7eDb6KwtP65ayoDsitrdPBtujxQ88k4wI2FNYfa6TOGwSn6cQ==",
+      "version": "29.6.3",
+      "resolved": "https://registry.npmjs.org/@jest/schemas/-/schemas-29.6.3.tgz",
+      "integrity": "sha512-mo5j5X+jIZmJQveBKeS/clAueipV7KgiX1vMgCxam1RNYiqE1w62n0/tJJnHtjW8ZHcQco5gY85jA3mi0L+nSA==",
       "dev": true,
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@@ -7788,6 +7865,18 @@
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@@ -7797,6 +7886,21 @@
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+      "funding": {
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@@ -7912,6 +8025,15 @@
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+      "dev": true,
+      "funding": {
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@@ -7976,6 +8098,15 @@
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+      "funding": {
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@@ -7987,6 +8118,19 @@
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+        "get-intrinsic": "^1.1.1"
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+        "url": "https://github.com/sponsors/ljharb"
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@@ -8030,6 +8174,19 @@
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@@ -8049,20 +8206,20 @@
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-        "@jest/types": "^29.6.1",
+        "@jest/types": "^29.6.3",
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         "anymatch": "^3.0.3",
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-        "jest-util": "^29.6.2",
-        "jest-worker": "^29.6.2",
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+        "jest-util": "^29.6.3",
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@@ -8074,21 +8231,21 @@
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-        "@jest/types": "^29.6.1",
+        "@jest/types": "^29.6.3",
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@@ -8170,13 +8327,13 @@
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+      "version": "29.6.3",
+      "resolved": "https://registry.npmjs.org/jest-worker/-/jest-worker-29.6.3.tgz",
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-        "jest-util": "^29.6.2",
+        "jest-util": "^29.6.3",
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         "supports-color": "^8.0.0"
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@@ -10202,6 +10359,26 @@
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+    "node_modules/reflect.getprototypeof": {
+      "version": "1.0.3",
+      "resolved": "https://registry.npmjs.org/reflect.getprototypeof/-/reflect.getprototypeof-1.0.3.tgz",
+      "integrity": "sha512-TTAOZpkJ2YLxl7mVHWrNo3iDMEkYlva/kgFcXndqMgbo/AZUmmavEkdXV+hXtE4P8xdyEKRzalaFqZVuwIk/Nw==",
+      "dev": true,
+      "dependencies": {
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+        "define-properties": "^1.1.4",
+        "es-abstract": "^1.20.4",
+        "get-intrinsic": "^1.1.1",
+        "globalthis": "^1.0.3",
+        "which-builtin-type": "^1.1.3"
+      },
+      "engines": {
+        "node": ">= 0.4"
+      },
+      "funding": {
+        "url": "https://github.com/sponsors/ljharb"
+      }
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       "resolved": "https://registry.npmjs.org/regenerate/-/regenerate-1.4.2.tgz",
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+      "resolved": "https://registry.npmjs.org/sass/-/sass-1.66.1.tgz",
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@@ -12158,6 +12335,47 @@
         "url": "https://github.com/sponsors/ljharb"
       }
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+      "resolved": "https://registry.npmjs.org/which-builtin-type/-/which-builtin-type-1.1.3.tgz",
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+        "is-finalizationregistry": "^1.0.2",
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+        "is-regex": "^1.1.4",
+        "is-weakref": "^1.0.2",
+        "isarray": "^2.0.5",
+        "which-boxed-primitive": "^1.0.2",
+        "which-collection": "^1.0.1",
+        "which-typed-array": "^1.1.9"
+      },
+      "engines": {
+        "node": ">= 0.4"
+      },
+      "funding": {
+        "url": "https://github.com/sponsors/ljharb"
+      }
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+      "resolved": "https://registry.npmjs.org/which-collection/-/which-collection-1.0.1.tgz",
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+        "is-set": "^2.0.1",
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diff --git a/frontend/package.json b/frontend/package.json
index f655eb18..61bf5eff 100644
--- a/frontend/package.json
+++ b/frontend/package.json
@@ -12,16 +12,17 @@
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-    "@mui/lab": "^5.0.0-alpha.139",
-    "@mui/material": "^5.14.4",
+    "@mui/icons-material": "^5.14.3",
+    "@mui/lab": "^5.0.0-alpha.140",
+    "@mui/material": "^5.14.5",
     "@rcsb/rcsb-saguaro": "^2.5.13",
-    "autoprefixer": "^10.4.14",
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     "bootstrap": "^5.3.1",
     "bootstrap-icons": "^1.10.5",
     "clean-webpack-plugin": "^4.0.0",
     "copy-webpack-plugin": "^11.0.0",
-    "core-js": "^3.32.0",
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@@ -37,7 +38,7 @@
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     "react-icons": "^4.10.1",
-    "sass": "^1.65.1",
+    "sass": "^1.66.1",
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     "style-loader": "^3.3.3",
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@@ -55,10 +56,10 @@
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     "@types/react-dom": "^18.2.7",
-    "babel-jest": "^29.6.2",
-    "eslint": "^8.46.0",
+    "babel-jest": "^29.6.3",
+    "eslint": "^8.47.0",
     "eslint-plugin-jest": "^27.2.3",
-    "eslint-plugin-react": "^7.33.1",
+    "eslint-plugin-react": "^7.33.2",
     "eslint-webpack-plugin": "^4.0.1",
     "exports-loader": "^4.0.0",
     "express": "^4.18.2",

From c4c95ca8b693726d260410333c2ff60dd4d22f66 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 22 Aug 2023 14:46:15 +0200
Subject: [PATCH 078/154] Added simple tabs, sample prototype for data table

---
 frontend/client/viewer/application.tsx        |   6 +-
 .../client/viewer/components/data-table.css   |   7 +
 .../client/viewer/components/data-table.tsx   | 331 ++++++++++++++++++
 .../client/viewer/components/pocket-tabs.tsx  |  81 +++++
 4 files changed, 422 insertions(+), 3 deletions(-)
 create mode 100644 frontend/client/viewer/components/data-table.css
 create mode 100644 frontend/client/viewer/components/data-table.tsx
 create mode 100644 frontend/client/viewer/components/pocket-tabs.tsx

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 12ed58e3..b5dc6d59 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -8,6 +8,8 @@ import { StructureInformation } from "./components/structure-information";
 import ToolBox from "./components/tool-box";
 import PocketList from "./components/pocket-list";
 import TaskList from "./components/task-list";
+import { VisualizationToolBox } from "./components/visualization-tool-box";
+import BasicTabs from "./components/pocket-tabs";
 
 import { sendDataToPlugins } from './data-loader';
 import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState, ServerTaskData, ServerTaskDataContents, ServerTaskType } from "../custom-types";
@@ -17,7 +19,6 @@ import { createPluginUI } from 'molstar/lib/mol-plugin-ui';
 import 'molstar/lib/mol-plugin-ui/skin/light.scss';
 import { RcsbFv, RcsbFvTrackDataElementInterface } from "@rcsb/rcsb-saguaro";
 import { highlightSurfaceAtomsInViewerLabelId, overPaintPolymer, updatePolymerView, showPocketInCurrentRepresentation } from './molstar-visualise';
-import { VisualizationToolBox } from "./components/visualization-tool-box";
 
 /**
  * A function to render the actual PrankWeb viewer.
@@ -147,7 +148,6 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       />);
   }
 
-  // TODO: remove some of these as they are duplicated in visualization-tool-box.tsx
   // The following functions are called by the child components to change the visualisation via the child components.
   onPolymerViewChange(value: PolymerViewType) {
     this.setState({"polymerView": value});
@@ -267,7 +267,6 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
   }
 
   render() {
-    //console.log("Application::render");
     if (this.state.isLoading) {
       return (
         <div>
@@ -297,6 +296,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             onShowConfidentChange={this.onShowConfidentChange}
           />
       */}
+          <BasicTabs />
           <StructureInformation
             metadata={predictionInfo.metadata}
             database={predictionInfo.database}
diff --git a/frontend/client/viewer/components/data-table.css b/frontend/client/viewer/components/data-table.css
new file mode 100644
index 00000000..f1afb39a
--- /dev/null
+++ b/frontend/client/viewer/components/data-table.css
@@ -0,0 +1,7 @@
+.MuiTablePagination-selectLabel {
+    margin: 0;
+}
+
+.MuiTablePagination-displayedRows {
+    margin: 0;
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
new file mode 100644
index 00000000..7f265432
--- /dev/null
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -0,0 +1,331 @@
+import * as React from 'react';
+import Box from '@mui/material/Box';
+import Table from '@mui/material/Table';
+import TableBody from '@mui/material/TableBody';
+import TableCell from '@mui/material/TableCell';
+import TableContainer from '@mui/material/TableContainer';
+import TableHead from '@mui/material/TableHead';
+import TablePagination from '@mui/material/TablePagination';
+import TableRow from '@mui/material/TableRow';
+import TableSortLabel from '@mui/material/TableSortLabel';
+import Typography from '@mui/material/Typography';
+import Paper from '@mui/material/Paper';
+import IconButton from '@mui/material/IconButton';
+import FormControlLabel from '@mui/material/FormControlLabel';
+import Switch from '@mui/material/Switch';
+import { visuallyHidden } from '@mui/utils';
+import KeyboardArrowDownIcon from '@mui/icons-material/KeyboardArrowDown';
+import KeyboardArrowUpIcon from '@mui/icons-material/KeyboardArrowUp';
+import Collapse from '@mui/material/Collapse';
+
+import "./data-table.css"
+
+interface Data {
+  calories: number;
+  carbs: number;
+  fat: number;
+  name: string;
+  protein: number;
+}
+
+function createData(
+  name: string,
+  calories: number,
+  fat: number,
+  carbs: number,
+  protein: number,
+): Data {
+  return {
+    name,
+    calories,
+    fat,
+    carbs,
+    protein,
+  };
+}
+
+const rows = [
+  createData('Cupcake', 305, 3.7, 67, 4.3),
+  createData('Donut', 452, 25.0, 51, 4.9),
+  createData('Eclair', 262, 16.0, 24, 6.0),
+  createData('Frozen yoghurt', 159, 6.0, 24, 4.0),
+  createData('Gingerbread', 356, 16.0, 49, 3.9),
+  createData('Honeycomb', 408, 3.2, 87, 6.5),
+  createData('Ice cream sandwich', 237, 9.0, 37, 4.3),
+  createData('Jelly Bean', 375, 0.0, 94, 0.0),
+  createData('KitKat', 518, 26.0, 65, 7.0),
+  createData('Lollipop', 392, 0.2, 98, 0.0),
+  createData('Marshmallow', 318, 0, 81, 2.0),
+  createData('Nougat', 360, 19.0, 9, 37.0),
+  createData('Oreo', 437, 18.0, 63, 4.0),
+];
+
+function descendingComparator<T>(a: T, b: T, orderBy: keyof T) {
+  if (b[orderBy] < a[orderBy]) {
+    return -1;
+  }
+  if (b[orderBy] > a[orderBy]) {
+    return 1;
+  }
+  return 0;
+}
+
+type Order = 'asc' | 'desc';
+
+function getComparator<Key extends keyof any>(
+  order: Order,
+  orderBy: Key,
+): (
+  a: { [key in Key]: number | string },
+  b: { [key in Key]: number | string },
+) => number {
+  return order === 'desc'
+    ? (a, b) => descendingComparator(a, b, orderBy)
+    : (a, b) => -descendingComparator(a, b, orderBy);
+}
+
+interface HeadCell {
+  disablePadding: boolean;
+  id: keyof Data;
+  label: string;
+  numeric: boolean;
+}
+
+const headCells: readonly HeadCell[] = [
+  {
+    id: 'name',
+    numeric: false,
+    disablePadding: false,
+    label: 'Dessert (100g serving)',
+  },
+  {
+    id: 'calories',
+    numeric: true,
+    disablePadding: false,
+    label: 'Calories',
+  },
+  {
+    id: 'fat',
+    numeric: true,
+    disablePadding: false,
+    label: 'Fat (g)',
+  },
+  {
+    id: 'carbs',
+    numeric: true,
+    disablePadding: false,
+    label: 'Carbs (g)',
+  },
+  {
+    id: 'protein',
+    numeric: true,
+    disablePadding: false,
+    label: 'Protein (g)',
+  },
+];
+
+interface EnhancedTableProps {
+  onRequestSort: (event: React.MouseEvent<unknown>, property: keyof Data) => void;
+  order: Order;
+  orderBy: string;
+  rowCount: number;
+}
+
+function EnhancedTableHead(props: EnhancedTableProps) {
+  const { order, orderBy, rowCount, onRequestSort } =
+    props;
+  const createSortHandler =
+    (property: keyof Data) => (event: React.MouseEvent<unknown>) => {
+      onRequestSort(event, property);
+    };
+
+  return (
+    <TableHead>
+      <TableRow>
+        <TableCell padding="checkbox"></TableCell>
+        {headCells.map((headCell) => (
+          <TableCell
+            key={headCell.id}
+            align={headCell.numeric ? 'right' : 'left'}
+            padding={headCell.disablePadding ? 'none' : 'normal'}
+            sortDirection={orderBy === headCell.id ? order : false}
+          >
+            <TableSortLabel
+              active={orderBy === headCell.id}
+              direction={orderBy === headCell.id ? order : 'asc'}
+              onClick={createSortHandler(headCell.id)}
+            >
+              {headCell.label}
+              {orderBy === headCell.id ? (
+                <Box component="span" sx={visuallyHidden}>
+                  {order === 'desc' ? 'sorted descending' : 'sorted ascending'}
+                </Box>
+              ) : null}
+            </TableSortLabel>
+          </TableCell>
+        ))}
+      </TableRow>
+    </TableHead>
+  );
+}
+
+function TableHeading() {
+  return (
+        <Typography
+            sx={{ flex: '1 1 100%', pl: { sm: 2 }, pr: { xs: 1, sm: 1 }, pt: 2 }}
+            variant="h6"
+            id="tableTitle"
+            component="div"
+        >
+            Pockets
+        </Typography>
+  );
+}
+
+export default function EnhancedTable() {
+  const [order, setOrder] = React.useState<Order>('asc');
+  const [orderBy, setOrderBy] = React.useState<keyof Data>('calories');
+  const [page, setPage] = React.useState(0);
+  const [dense, setDense] = React.useState(false);
+  const [rowsPerPage, setRowsPerPage] = React.useState(5);
+
+  const handleRequestSort = (
+    event: React.MouseEvent<unknown>,
+    property: keyof Data,
+  ) => {
+    const isAsc = orderBy === property && order === 'asc';
+    setOrder(isAsc ? 'desc' : 'asc');
+    setOrderBy(property);
+  };
+
+  const handleChangePage = (event: unknown, newPage: number) => {
+    setPage(newPage);
+  };
+
+  const handleChangeRowsPerPage = (event: React.ChangeEvent<HTMLInputElement>) => {
+    setRowsPerPage(parseInt(event.target.value, 10));
+    setPage(0);
+  };
+
+  const handleChangeDense = (event: React.ChangeEvent<HTMLInputElement>) => {
+    setDense(event.target.checked);
+  };
+
+  // Avoid a layout jump when reaching the last page with empty rows.
+  const emptyRows =
+    page > 0 ? Math.max(0, (1 + page) * rowsPerPage - rows.length) : 0;
+
+  const visibleRows = React.useMemo(
+    () =>
+      rows.slice().sort(getComparator(order, orderBy)).slice(page * rowsPerPage, page * rowsPerPage + rowsPerPage),
+
+      [order, orderBy, page, rowsPerPage],
+  );
+
+  return (
+    <Box sx={{ width: '100%' }}>
+      <Paper sx={{ width: '100%' }}>
+        <TableHeading />
+        <TableContainer>
+          <Table
+            sx={{ minWidth: 750 }}
+            aria-labelledby="tableTitle"
+            size={dense ? 'small' : 'medium'}
+          >
+            <EnhancedTableHead
+              order={order}
+              orderBy={orderBy}
+              onRequestSort={handleRequestSort}
+              rowCount={rows.length}
+            />
+            <TableBody>
+              {visibleRows.map((row, index) => {
+                return (
+                  <Row key={row.name} row={row} dense={dense} emptyRows={emptyRows} />
+                );
+              })}
+              {emptyRows > 0 && (
+                <TableRow
+                  style={{
+                    height: (dense ? 35 : 55) * emptyRows,
+                  }}
+                >
+                </TableRow>
+                )}
+            </TableBody>
+          </Table>
+        </TableContainer>
+        <TablePagination
+          rowsPerPageOptions={[5, 10, 25]}
+          component="div"
+          count={rows.length}
+          rowsPerPage={rowsPerPage}
+          page={page}
+          onPageChange={handleChangePage}
+          onRowsPerPageChange={handleChangeRowsPerPage}
+        />
+      </Paper>
+      <FormControlLabel
+        control={<Switch checked={dense} onChange={handleChangeDense} />}
+        label="Dense padding"
+      />
+    </Box>
+  );
+}
+
+function Row(props: { row: ReturnType<typeof createData>, dense: boolean, emptyRows: number }) {
+    const { row } = props;
+    const [open, setOpen] = React.useState(false);
+  
+    return (
+      <React.Fragment>
+        <TableRow sx={{ '& > *': { borderBottom: 'unset' } }}>
+          <TableCell>
+            <IconButton
+              aria-label="expand row"
+              size="small"
+              onClick={() => setOpen(!open)}
+            >
+              {open ? <KeyboardArrowUpIcon /> : <KeyboardArrowDownIcon />}
+            </IconButton>
+          </TableCell>
+          <TableCell component="th" scope="row">
+            {row.name}
+          </TableCell>
+          <TableCell align="right">{row.calories}</TableCell>
+          <TableCell align="right">{row.fat}</TableCell>
+          <TableCell align="right">{row.carbs}</TableCell>
+          <TableCell align="right">{row.protein}</TableCell>
+        </TableRow>
+        <TableRow>
+          <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={6}>
+            <Collapse in={open} timeout="auto" unmountOnExit>
+              <Box sx={{ margin: 1 }}>
+                <Typography variant="h6" gutterBottom component="div">
+                  History
+                </Typography>
+                <Table size="small" aria-label="purchases">
+                  <TableHead>
+                    <TableRow>
+                      <TableCell>Date</TableCell>
+                      <TableCell>Customer</TableCell>
+                      <TableCell align="right">Amount</TableCell>
+                      <TableCell align="right">Total price ($)</TableCell>
+                    </TableRow>
+                  </TableHead>
+                  <TableBody>
+                      <TableRow>
+                        <TableCell component="th" scope="row">1.1.1990</TableCell>
+                        <TableCell>1</TableCell>
+                        <TableCell align="right">10</TableCell>
+                        <TableCell align="right">50</TableCell>
+                      </TableRow>
+                  </TableBody>
+                </Table>
+              </Box>
+            </Collapse>
+          </TableCell>
+        </TableRow>
+      </React.Fragment>
+    );
+  }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
new file mode 100644
index 00000000..726efa0e
--- /dev/null
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -0,0 +1,81 @@
+import React from "react";
+import Tabs from '@mui/material/Tabs';
+import Tab from '@mui/material/Tab';
+import Box from '@mui/material/Box';
+import Button from '@mui/material/Button';
+import EnhancedTable from "./data-table";
+
+interface TabPanelProps {
+  children?: React.ReactNode;
+  index: number;
+  value: number;
+}
+
+export default class BasicTabs extends React.Component<
+  {}, {
+    value: number
+  }> {
+
+  constructor(props: any) {
+    super(props);
+
+    this.state = {
+      value: 0
+    };
+
+    this.handleChange = this.handleChange.bind(this);
+  }
+
+  handleChange = (event: React.SyntheticEvent, newValue: number) => {
+    this.setState({value: newValue});
+  };
+
+  render() {
+    return (
+      <Box sx={{ width: '100%' }}>
+        <Box sx={{ borderBottom: 1, borderColor: 'divider' }}>
+          <Tabs value={this.state.value} onChange={this.handleChange} aria-label="Pocket tools tabs">
+            <Tab label="Item One" {...tabProperties(0)} />
+            <Tab label="Item Two" {...tabProperties(1)} />
+            <Tab label="Item Three" {...tabProperties(2)} />
+          </Tabs>
+        </Box>
+        <CustomTabPanel value={this.state.value} index={0}>
+          <EnhancedTable />
+        </CustomTabPanel>
+        <CustomTabPanel value={this.state.value} index={1}>
+          <Button onClick={() => console.log("test")} variant="outlined" color="secondary">
+            Ahoj
+          </Button>
+          Item Two
+        </CustomTabPanel>
+        <CustomTabPanel value={this.state.value} index={2}>
+          Item Three
+        </CustomTabPanel>
+      </Box>
+    );
+  }
+}
+
+function tabProperties(index: number) {
+  return {
+    id: `simple-tab-${index}`,
+    'aria-controls': `simple-tabpanel-${index}`,
+  };
+}
+
+function CustomTabPanel(props: TabPanelProps) {
+  const { children, value, index, ...other } = props;
+
+  return (
+    <div
+      role="tabpanel"
+      hidden={value !== index}
+      id={`simple-tabpanel-${index}`}
+      aria-labelledby={`simple-tab-${index}`}
+      {...other}
+    >
+      {value === index && children}
+    </div>
+  );
+}
\ No newline at end of file

From f7fdae64012b330b9293dca9298248483121c87f Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 22 Aug 2023 15:18:44 +0200
Subject: [PATCH 079/154] Fixed Mol* fullscreen bug

---
 frontend/client/viewer/application.tsx | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index b5dc6d59..b627d7a4 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -47,6 +47,14 @@ export async function renderProteinView(predictionInfo: PredictionInfo) {
       }
   });
 
+  // If the Mol* plugin is maximized, hide the React components.
+  MolstarPlugin.layout.events.updated.subscribe(() => {
+    const information = document.getElementById('information')!;
+    const visualizationToolbox = document.getElementById('visualization-toolbox')!;
+    
+    information.style.display = MolstarPlugin.layout.state.isExpanded ? "none" : "block";
+    visualizationToolbox.style.display = MolstarPlugin.layout.state.isExpanded ? "none" : "block";
+  });
 
   // Render pocket list on the right side (or bottom for smartphones) using React.
   const pocketListContainer = (window.innerWidth >= 768) ? document.getElementById('pocket-list-aside') : document.getElementById('pocket-list-aside-mobile');

From 0bd585986ae740b088b072c254e9a6d80f477ffb Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 29 Aug 2023 15:05:45 +0200
Subject: [PATCH 080/154] Added actual pocket data to the table & refactor

---
 frontend/client/viewer/application.tsx        |   4 +-
 .../viewer/components/data-table-row.tsx      |  94 +++++++++
 .../client/viewer/components/data-table.tsx   | 180 +++---------------
 .../client/viewer/components/pocket-tabs.tsx  |   8 +-
 frontend/client/viewer/components/tools.ts    |  30 +++
 5 files changed, 159 insertions(+), 157 deletions(-)
 create mode 100644 frontend/client/viewer/components/data-table-row.tsx
 create mode 100644 frontend/client/viewer/components/tools.ts

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index b627d7a4..9a6b482c 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -304,7 +304,9 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             onShowConfidentChange={this.onShowConfidentChange}
           />
       */}
-          <BasicTabs />
+          <BasicTabs 
+            pockets={this.state.data.pockets}
+          />
           <StructureInformation
             metadata={predictionInfo.metadata}
             database={predictionInfo.database}
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
new file mode 100644
index 00000000..541431b4
--- /dev/null
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -0,0 +1,94 @@
+import * as React from 'react';
+import Box from '@mui/material/Box';
+import Table from '@mui/material/Table';
+import TableBody from '@mui/material/TableBody';
+import TableCell from '@mui/material/TableCell';
+import TableHead from '@mui/material/TableHead';
+import TableRow from '@mui/material/TableRow';
+import Typography from '@mui/material/Typography';
+import IconButton from '@mui/material/IconButton';
+import KeyboardArrowDownIcon from '@mui/icons-material/KeyboardArrowDown';
+import KeyboardArrowUpIcon from '@mui/icons-material/KeyboardArrowUp';
+import Collapse from '@mui/material/Collapse';
+
+import "./data-table.css"
+import { PocketData } from '../../custom-types';
+
+export default class DataTableRow extends React.Component<{ 
+    row: PocketData, 
+    dense: boolean, 
+    emptyRows: number 
+}, {
+    open: boolean
+}> {
+
+    constructor(props: any) {
+        super(props);
+
+        this.state = {
+            open: false
+        };
+
+        this.setOpen = this.setOpen.bind(this);
+    }
+
+    setOpen() {
+        this.setState({open: !this.state.open});
+    }
+
+    render() {
+        const row = this.props.row;
+
+        return(
+            <React.Fragment>
+                <TableRow sx={{ '& > *': { borderBottom: 'unset' } }}>
+                <TableCell>
+                    <IconButton
+                    aria-label="expand row"
+                    size="small"
+                    onClick={() => this.setOpen()}
+                    >
+                    {this.state.open ? <KeyboardArrowUpIcon /> : <KeyboardArrowDownIcon />}
+                    </IconButton>
+                </TableCell>
+                <TableCell component="th" scope="row">
+                    {row.rank}
+                </TableCell>
+                <TableCell align="right">{row.score}</TableCell>
+                <TableCell align="right">{row.probability}</TableCell>
+                <TableCell align="right">{row.color}</TableCell>
+                <TableCell align="right">{row.avgConservation}</TableCell>
+                </TableRow>
+                <TableRow>
+                <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={6}>
+                    <Collapse in={this.state.open} timeout="auto" unmountOnExit>
+                    <Box sx={{ margin: 1 }}>
+                        <Typography variant="h6" gutterBottom component="div">
+                        History
+                        </Typography>
+                        <Table size="small" aria-label="purchases">
+                        <TableHead>
+                            <TableRow>
+                            <TableCell>Date</TableCell>
+                            <TableCell>Customer</TableCell>
+                            <TableCell align="right">Amount</TableCell>
+                            <TableCell align="right">Total price ($)</TableCell>
+                            </TableRow>
+                        </TableHead>
+                        <TableBody>
+                            <TableRow>
+                                <TableCell component="th" scope="row">1.1.1990</TableCell>
+                                <TableCell>1</TableCell>
+                                <TableCell align="right">10</TableCell>
+                                <TableCell align="right">50</TableCell>
+                            </TableRow>
+                        </TableBody>
+                        </Table>
+                    </Box>
+                    </Collapse>
+                </TableCell>
+                </TableRow>
+            </React.Fragment>
+        );
+    }
+}
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 7f265432..5a392943 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -10,122 +10,52 @@ import TableRow from '@mui/material/TableRow';
 import TableSortLabel from '@mui/material/TableSortLabel';
 import Typography from '@mui/material/Typography';
 import Paper from '@mui/material/Paper';
-import IconButton from '@mui/material/IconButton';
 import FormControlLabel from '@mui/material/FormControlLabel';
 import Switch from '@mui/material/Switch';
 import { visuallyHidden } from '@mui/utils';
-import KeyboardArrowDownIcon from '@mui/icons-material/KeyboardArrowDown';
-import KeyboardArrowUpIcon from '@mui/icons-material/KeyboardArrowUp';
-import Collapse from '@mui/material/Collapse';
 
 import "./data-table.css"
+import DataTableRow from './data-table-row';
 
-interface Data {
-  calories: number;
-  carbs: number;
-  fat: number;
-  name: string;
-  protein: number;
-}
-
-function createData(
-  name: string,
-  calories: number,
-  fat: number,
-  carbs: number,
-  protein: number,
-): Data {
-  return {
-    name,
-    calories,
-    fat,
-    carbs,
-    protein,
-  };
-}
-
-const rows = [
-  createData('Cupcake', 305, 3.7, 67, 4.3),
-  createData('Donut', 452, 25.0, 51, 4.9),
-  createData('Eclair', 262, 16.0, 24, 6.0),
-  createData('Frozen yoghurt', 159, 6.0, 24, 4.0),
-  createData('Gingerbread', 356, 16.0, 49, 3.9),
-  createData('Honeycomb', 408, 3.2, 87, 6.5),
-  createData('Ice cream sandwich', 237, 9.0, 37, 4.3),
-  createData('Jelly Bean', 375, 0.0, 94, 0.0),
-  createData('KitKat', 518, 26.0, 65, 7.0),
-  createData('Lollipop', 392, 0.2, 98, 0.0),
-  createData('Marshmallow', 318, 0, 81, 2.0),
-  createData('Nougat', 360, 19.0, 9, 37.0),
-  createData('Oreo', 437, 18.0, 63, 4.0),
-];
-
-function descendingComparator<T>(a: T, b: T, orderBy: keyof T) {
-  if (b[orderBy] < a[orderBy]) {
-    return -1;
-  }
-  if (b[orderBy] > a[orderBy]) {
-    return 1;
-  }
-  return 0;
-}
-
-type Order = 'asc' | 'desc';
-
-function getComparator<Key extends keyof any>(
-  order: Order,
-  orderBy: Key,
-): (
-  a: { [key in Key]: number | string },
-  b: { [key in Key]: number | string },
-) => number {
-  return order === 'desc'
-    ? (a, b) => descendingComparator(a, b, orderBy)
-    : (a, b) => -descendingComparator(a, b, orderBy);
-}
+import { getComparator, Order } from './tools';
+import { PocketData } from '../../custom-types';
 
 interface HeadCell {
-  disablePadding: boolean;
-  id: keyof Data;
+  id: keyof PocketData;
   label: string;
   numeric: boolean;
 }
 
 const headCells: readonly HeadCell[] = [
   {
-    id: 'name',
+    id: 'rank',
     numeric: false,
-    disablePadding: false,
-    label: 'Dessert (100g serving)',
+    label: 'Rank',
   },
   {
-    id: 'calories',
+    id: 'score',
     numeric: true,
-    disablePadding: false,
-    label: 'Calories',
+    label: 'Score',
   },
   {
-    id: 'fat',
+    id: 'probability',
     numeric: true,
-    disablePadding: false,
-    label: 'Fat (g)',
+    label: 'Probability',
   },
   {
-    id: 'carbs',
+    id: 'color',
     numeric: true,
-    disablePadding: false,
-    label: 'Carbs (g)',
+    label: 'Color',
   },
   {
-    id: 'protein',
+    id: 'avgConservation',
     numeric: true,
-    disablePadding: false,
-    label: 'Protein (g)',
+    label: 'Avg conservation',
   },
 ];
 
 interface EnhancedTableProps {
-  onRequestSort: (event: React.MouseEvent<unknown>, property: keyof Data) => void;
+  onRequestSort: (event: React.MouseEvent<unknown>, property: keyof PocketData) => void;
   order: Order;
   orderBy: string;
   rowCount: number;
@@ -135,7 +65,7 @@ function EnhancedTableHead(props: EnhancedTableProps) {
   const { order, orderBy, rowCount, onRequestSort } =
     props;
   const createSortHandler =
-    (property: keyof Data) => (event: React.MouseEvent<unknown>) => {
+    (property: keyof PocketData) => (event: React.MouseEvent<unknown>) => {
       onRequestSort(event, property);
     };
 
@@ -147,7 +77,7 @@ function EnhancedTableHead(props: EnhancedTableProps) {
           <TableCell
             key={headCell.id}
             align={headCell.numeric ? 'right' : 'left'}
-            padding={headCell.disablePadding ? 'none' : 'normal'}
+            padding={'normal'}
             sortDirection={orderBy === headCell.id ? order : false}
           >
             <TableSortLabel
@@ -182,16 +112,16 @@ function TableHeading() {
   );
 }
 
-export default function EnhancedTable() {
+export default function EnhancedTable(props: {pockets: PocketData[]}) {
   const [order, setOrder] = React.useState<Order>('asc');
-  const [orderBy, setOrderBy] = React.useState<keyof Data>('calories');
+  const [orderBy, setOrderBy] = React.useState<keyof PocketData>('rank');
   const [page, setPage] = React.useState(0);
   const [dense, setDense] = React.useState(false);
   const [rowsPerPage, setRowsPerPage] = React.useState(5);
 
   const handleRequestSort = (
     event: React.MouseEvent<unknown>,
-    property: keyof Data,
+    property: keyof PocketData,
   ) => {
     const isAsc = orderBy === property && order === 'asc';
     setOrder(isAsc ? 'desc' : 'asc');
@@ -213,12 +143,11 @@ export default function EnhancedTable() {
 
   // Avoid a layout jump when reaching the last page with empty rows.
   const emptyRows =
-    page > 0 ? Math.max(0, (1 + page) * rowsPerPage - rows.length) : 0;
+    page > 0 ? Math.max(0, (1 + page) * rowsPerPage - props.pockets.length) : 0;
 
   const visibleRows = React.useMemo(
-    () =>
-      rows.slice().sort(getComparator(order, orderBy)).slice(page * rowsPerPage, page * rowsPerPage + rowsPerPage),
-
+    () => 
+      props.pockets.slice().sort(getComparator(order, orderBy)).slice(page * rowsPerPage, page * rowsPerPage + rowsPerPage),
       [order, orderBy, page, rowsPerPage],
   );
 
@@ -236,12 +165,12 @@ export default function EnhancedTable() {
               order={order}
               orderBy={orderBy}
               onRequestSort={handleRequestSort}
-              rowCount={rows.length}
+              rowCount={props.pockets.length}
             />
             <TableBody>
               {visibleRows.map((row, index) => {
                 return (
-                  <Row key={row.name} row={row} dense={dense} emptyRows={emptyRows} />
+                  <DataTableRow key={row.name} row={row} dense={dense} emptyRows={emptyRows} />
                 );
               })}
               {emptyRows > 0 && (
@@ -258,7 +187,7 @@ export default function EnhancedTable() {
         <TablePagination
           rowsPerPageOptions={[5, 10, 25]}
           component="div"
-          count={rows.length}
+          count={props.pockets.length}
           rowsPerPage={rowsPerPage}
           page={page}
           onPageChange={handleChangePage}
@@ -272,60 +201,3 @@ export default function EnhancedTable() {
     </Box>
   );
 }
-
-function Row(props: { row: ReturnType<typeof createData>, dense: boolean, emptyRows: number }) {
-    const { row } = props;
-    const [open, setOpen] = React.useState(false);
-  
-    return (
-      <React.Fragment>
-        <TableRow sx={{ '& > *': { borderBottom: 'unset' } }}>
-          <TableCell>
-            <IconButton
-              aria-label="expand row"
-              size="small"
-              onClick={() => setOpen(!open)}
-            >
-              {open ? <KeyboardArrowUpIcon /> : <KeyboardArrowDownIcon />}
-            </IconButton>
-          </TableCell>
-          <TableCell component="th" scope="row">
-            {row.name}
-          </TableCell>
-          <TableCell align="right">{row.calories}</TableCell>
-          <TableCell align="right">{row.fat}</TableCell>
-          <TableCell align="right">{row.carbs}</TableCell>
-          <TableCell align="right">{row.protein}</TableCell>
-        </TableRow>
-        <TableRow>
-          <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={6}>
-            <Collapse in={open} timeout="auto" unmountOnExit>
-              <Box sx={{ margin: 1 }}>
-                <Typography variant="h6" gutterBottom component="div">
-                  History
-                </Typography>
-                <Table size="small" aria-label="purchases">
-                  <TableHead>
-                    <TableRow>
-                      <TableCell>Date</TableCell>
-                      <TableCell>Customer</TableCell>
-                      <TableCell align="right">Amount</TableCell>
-                      <TableCell align="right">Total price ($)</TableCell>
-                    </TableRow>
-                  </TableHead>
-                  <TableBody>
-                      <TableRow>
-                        <TableCell component="th" scope="row">1.1.1990</TableCell>
-                        <TableCell>1</TableCell>
-                        <TableCell align="right">10</TableCell>
-                        <TableCell align="right">50</TableCell>
-                      </TableRow>
-                  </TableBody>
-                </Table>
-              </Box>
-            </Collapse>
-          </TableCell>
-        </TableRow>
-      </React.Fragment>
-    );
-  }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index 726efa0e..5ebc8c6e 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -5,6 +5,8 @@ import Box from '@mui/material/Box';
 import Button from '@mui/material/Button';
 import EnhancedTable from "./data-table";
 
+import { PocketData } from "../../custom-types";
+
 interface TabPanelProps {
   children?: React.ReactNode;
   index: number;
@@ -12,7 +14,9 @@ interface TabPanelProps {
 }
 
 export default class BasicTabs extends React.Component<
-  {}, {
+  {
+    pockets: PocketData[]
+  }, {
     value: number
   }> {
 
@@ -41,7 +45,7 @@ export default class BasicTabs extends React.Component<
           </Tabs>
         </Box>
         <CustomTabPanel value={this.state.value} index={0}>
-          <EnhancedTable />
+          <EnhancedTable pockets={this.props.pockets}/>
         </CustomTabPanel>
         <CustomTabPanel value={this.state.value} index={1}>
           <Button onClick={() => console.log("test")} variant="outlined" color="secondary">
diff --git a/frontend/client/viewer/components/tools.ts b/frontend/client/viewer/components/tools.ts
new file mode 100644
index 00000000..7a729b6f
--- /dev/null
+++ b/frontend/client/viewer/components/tools.ts
@@ -0,0 +1,30 @@
+export type Order = 'asc' | 'desc';
+
+export function getComparator<Key extends keyof any>(
+  order: Order,
+  orderBy: Key,
+) {
+  return order === 'desc'
+    ? (a: any, b: any) => descendingComparator(a, b, orderBy)
+    : (a: any, b: any) => -descendingComparator(a, b, orderBy);
+}
+
+function descendingComparator<T>(a: T, b: T, orderBy: keyof T) {
+    //if the compared properties may be converted to numbers, then treat them so
+    //this is because we store some numbers as strings...
+    let aToCompare: any = a[orderBy];
+    let bToCompare: any = b[orderBy];
+
+    if (!isNaN(aToCompare) && !isNaN(bToCompare)) {
+      aToCompare = Number(aToCompare);
+      bToCompare = Number(bToCompare);
+    }
+
+    if (bToCompare < aToCompare) {
+      return -1;
+    }
+    if (bToCompare > aToCompare) {
+      return 1;
+    }
+    return 0;
+}
\ No newline at end of file

From 9cea79e75ece03e46c679510f4606737d322d0af Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 29 Aug 2023 23:08:59 +0200
Subject: [PATCH 081/154] Added # of residues

---
 frontend/client/viewer/components/data-table-row.tsx |  5 +++--
 frontend/client/viewer/components/data-table.tsx     |  5 +++++
 frontend/client/viewer/components/tools.ts           | 10 ++++++++--
 3 files changed, 16 insertions(+), 4 deletions(-)

diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index 541431b4..67ed3b8c 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -56,7 +56,8 @@ export default class DataTableRow extends React.Component<{
                 </TableCell>
                 <TableCell align="right">{row.score}</TableCell>
                 <TableCell align="right">{row.probability}</TableCell>
-                <TableCell align="right">{row.color}</TableCell>
+                <TableCell align="right" style={{backgroundColor: "#" + row.color}}>{row.color}</TableCell>
+                <TableCell align="right">{row.residues.length}</TableCell>
                 <TableCell align="right">{row.avgConservation}</TableCell>
                 </TableRow>
                 <TableRow>
@@ -64,7 +65,7 @@ export default class DataTableRow extends React.Component<{
                     <Collapse in={this.state.open} timeout="auto" unmountOnExit>
                     <Box sx={{ margin: 1 }}>
                         <Typography variant="h6" gutterBottom component="div">
-                        History
+                        Pocket {row.rank}
                         </Typography>
                         <Table size="small" aria-label="purchases">
                         <TableHead>
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 5a392943..56b8e34e 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -47,6 +47,11 @@ const headCells: readonly HeadCell[] = [
     numeric: true,
     label: 'Color',
   },
+  {
+    id: 'residues',
+    numeric: true,
+    label: '# of residues'
+  },
   {
     id: 'avgConservation',
     numeric: true,
diff --git a/frontend/client/viewer/components/tools.ts b/frontend/client/viewer/components/tools.ts
index 7a729b6f..ea5f0ec0 100644
--- a/frontend/client/viewer/components/tools.ts
+++ b/frontend/client/viewer/components/tools.ts
@@ -10,16 +10,22 @@ export function getComparator<Key extends keyof any>(
 }
 
 function descendingComparator<T>(a: T, b: T, orderBy: keyof T) {
-    //if the compared properties may be converted to numbers, then treat them so
-    //this is because we store some numbers as strings...
     let aToCompare: any = a[orderBy];
     let bToCompare: any = b[orderBy];
 
+    //if the compared properties may be converted to numbers, then treat them so
+    //this is because we store some numbers as strings...
     if (!isNaN(aToCompare) && !isNaN(bToCompare)) {
       aToCompare = Number(aToCompare);
       bToCompare = Number(bToCompare);
     }
 
+    //if the compared properties are arrays, then compare their lengths
+    if (Array.isArray(aToCompare) && Array.isArray(bToCompare)) {
+      aToCompare = aToCompare.length;
+      bToCompare = bToCompare.length;
+    }
+
     if (bToCompare < aToCompare) {
       return -1;
     }

From 28683e47bc44fc843e783c03c9c147e7749f488e Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 7 Sep 2023 12:21:31 +0200
Subject: [PATCH 082/154] Changed div sizes

---
 frontend/client/viewer/rcsb-visualise.ts | 2 +-
 frontend/client/viewer/viewer.html       | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/frontend/client/viewer/rcsb-visualise.ts b/frontend/client/viewer/rcsb-visualise.ts
index fcea94c3..0b1155f5 100644
--- a/frontend/client/viewer/rcsb-visualise.ts
+++ b/frontend/client/viewer/rcsb-visualise.ts
@@ -54,7 +54,7 @@ function calculateViewerWidth() {
     if(width <= xs) return width;
 
     //TODO: temp solution, needs to be changed
-    return Math.floor(width * (5/12)) - 250;
+    return Math.floor(width * (7/12)) - 250;
 
     if(width <= lg) {
         return Math.floor(width * (8/12)) - 230;
diff --git a/frontend/client/viewer/viewer.html b/frontend/client/viewer/viewer.html
index e671a84e..1fadcce5 100644
--- a/frontend/client/viewer/viewer.html
+++ b/frontend/client/viewer/viewer.html
@@ -16,12 +16,12 @@
   <p class="text-center" id="message-text"></p>
 </div>
 <div id="analyze" class="display-none row">
-  <div id="visualization" class="col-xs-12 col-md-5 col-xl-5">
+  <div id="visualization" class="col-xs-12 col-md-7 col-xl-7">
     <div id="application-rcsb"></div>
     <div id="application-molstar"></div>
     <div id="visualization-toolbox"></div>
   </div>
-  <div id="information" class="col-xs-12 col-md-7 col-xl-7">
+  <div id="information" class="col-xs-12 col-md-5 col-xl-5">
     <div id="pocket-list-aside"></div>
   </div>
 </div>

From b0f21095064e2d01c7f6b17ac14f55688f89af2c Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 7 Sep 2023 12:21:54 +0200
Subject: [PATCH 083/154] Changed shown data in the table

---
 .../viewer/components/data-table-row.tsx      | 21 +++++++++++++++++--
 .../client/viewer/components/data-table.tsx   |  3 ++-
 .../client/viewer/components/pocket-tabs.tsx  |  6 +++---
 3 files changed, 24 insertions(+), 6 deletions(-)

diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index 67ed3b8c..0ce22726 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -30,12 +30,27 @@ export default class DataTableRow extends React.Component<{
         };
 
         this.setOpen = this.setOpen.bind(this);
+        this.calculatePocketColorWithAlpha = this.calculatePocketColorWithAlpha.bind(this);
     }
 
     setOpen() {
         this.setState({open: !this.state.open});
     }
 
+    /**
+    * Calculates the color of the pocket with the given alpha value.
+    * @param alpha Alpha value of the color
+    * @param bgColor Color in the format #RRGGBB
+    * @returns Calculated color in the format rgba(R,G,B,alpha)
+    */
+    calculatePocketColorWithAlpha(alpha: number, bgColor: string) {
+        const color = (bgColor.charAt(0) === '#') ? bgColor.substring(1, 7) : bgColor;
+        const r = parseInt(color.substring(0, 2), 16); // hexToR
+        const g = parseInt(color.substring(2, 4), 16); // hexToG
+        const b = parseInt(color.substring(4, 6), 16); // hexToB
+        return `rgba(${r},${g},${b},${alpha})`;
+    }
+
     render() {
         const row = this.props.row;
 
@@ -51,12 +66,14 @@ export default class DataTableRow extends React.Component<{
                     {this.state.open ? <KeyboardArrowUpIcon /> : <KeyboardArrowDownIcon />}
                     </IconButton>
                 </TableCell>
-                <TableCell component="th" scope="row">
+                <TableCell component="th" scope="row" style={{backgroundColor: this.calculatePocketColorWithAlpha(0.75, row.color!)}}>
                     {row.rank}
                 </TableCell>
                 <TableCell align="right">{row.score}</TableCell>
                 <TableCell align="right">{row.probability}</TableCell>
-                <TableCell align="right" style={{backgroundColor: "#" + row.color}}>{row.color}</TableCell>
+                {
+                //<TableCell align="right" style={{backgroundColor: "#" + row.color}}>{row.color}</TableCell>
+                }
                 <TableCell align="right">{row.residues.length}</TableCell>
                 <TableCell align="right">{row.avgConservation}</TableCell>
                 </TableRow>
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 56b8e34e..6ca5ac2e 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -42,11 +42,13 @@ const headCells: readonly HeadCell[] = [
     numeric: true,
     label: 'Probability',
   },
+  /*
   {
     id: 'color',
     numeric: true,
     label: 'Color',
   },
+  */
   {
     id: 'residues',
     numeric: true,
@@ -162,7 +164,6 @@ export default function EnhancedTable(props: {pockets: PocketData[]}) {
         <TableHeading />
         <TableContainer>
           <Table
-            sx={{ minWidth: 750 }}
             aria-labelledby="tableTitle"
             size={dense ? 'small' : 'medium'}
           >
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index 5ebc8c6e..7f0aaae8 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -39,9 +39,9 @@ export default class BasicTabs extends React.Component<
       <Box sx={{ width: '100%' }}>
         <Box sx={{ borderBottom: 1, borderColor: 'divider' }}>
           <Tabs value={this.state.value} onChange={this.handleChange} aria-label="Pocket tools tabs">
-            <Tab label="Item One" {...tabProperties(0)} />
-            <Tab label="Item Two" {...tabProperties(1)} />
-            <Tab label="Item Three" {...tabProperties(2)} />
+            <Tab label="Pockets" {...tabProperties(0)} />
+            <Tab label="Info" {...tabProperties(1)} />
+            <Tab label="Tasks" {...tabProperties(2)} />
           </Tabs>
         </Box>
         <CustomTabPanel value={this.state.value} index={0}>

From 676e1bd94fdd3c7e10e6097a4de00c831fd3c5a3 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 7 Sep 2023 13:31:37 +0200
Subject: [PATCH 084/154] Added some structure information

---
 frontend/client/viewer/application.tsx        | 13 ++++--
 .../client/viewer/components/pocket-tabs.tsx  | 10 ++---
 .../viewer/components/prediction-info-tab.tsx | 43 +++++++++++++++++++
 .../components/structure-information.tsx      |  2 +-
 4 files changed, 58 insertions(+), 10 deletions(-)
 create mode 100644 frontend/client/viewer/components/prediction-info-tab.tsx

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 9a6b482c..2de4d433 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -306,11 +306,16 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       */}
           <BasicTabs 
             pockets={this.state.data.pockets}
+            predictionInfo={this.props.predictionInfo}
           />
-          <StructureInformation
-            metadata={predictionInfo.metadata}
-            database={predictionInfo.database}
-          />
+          {
+            /*
+            <StructureInformation
+              metadata={predictionInfo.metadata}
+              database={predictionInfo.database}
+            />
+            */
+          }
           <PocketList 
             data={this.state.data}
             showAll={this.onShowAllPockets}
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index 7f0aaae8..b59c43f1 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -6,6 +6,8 @@ import Button from '@mui/material/Button';
 import EnhancedTable from "./data-table";
 
 import { PocketData } from "../../custom-types";
+import { PredictionInfo } from "../../prankweb-api";
+import PredictionInfoTab from "./prediction-info-tab";
 
 interface TabPanelProps {
   children?: React.ReactNode;
@@ -15,7 +17,8 @@ interface TabPanelProps {
 
 export default class BasicTabs extends React.Component<
   {
-    pockets: PocketData[]
+    pockets: PocketData[],
+    predictionInfo: PredictionInfo
   }, {
     value: number
   }> {
@@ -48,10 +51,7 @@ export default class BasicTabs extends React.Component<
           <EnhancedTable pockets={this.props.pockets}/>
         </CustomTabPanel>
         <CustomTabPanel value={this.state.value} index={1}>
-          <Button onClick={() => console.log("test")} variant="outlined" color="secondary">
-            Ahoj
-          </Button>
-          Item Two
+          <PredictionInfoTab predictionInfo={this.props.predictionInfo} />
         </CustomTabPanel>
         <CustomTabPanel value={this.state.value} index={2}>
           Item Three
diff --git a/frontend/client/viewer/components/prediction-info-tab.tsx b/frontend/client/viewer/components/prediction-info-tab.tsx
new file mode 100644
index 00000000..14602e93
--- /dev/null
+++ b/frontend/client/viewer/components/prediction-info-tab.tsx
@@ -0,0 +1,43 @@
+import React from "react";
+import { PredictionInfo } from "../../prankweb-api";
+
+export default class PredictionInfoTab extends React.Component<{
+    predictionInfo: PredictionInfo
+}, {}> {
+
+    constructor(props: any) {
+        super(props);
+    }
+
+    render() {
+        const pInfo = this.props.predictionInfo;
+        const isUserProvided = pInfo.database.includes("user-upload");
+        const isPredicted = pInfo.metadata.predictedStructure === true;
+
+        let url = "";
+
+        if(isPredicted) {
+            url = `https://alphafold.ebi.ac.uk/entry/${pInfo.metadata.predictionName}`;
+        }
+        else if(!isUserProvided) { //this means that the structure is experimental
+            url = `https://www.rcsb.org/structure/${pInfo.metadata.predictionName}`;
+        }
+
+        return (
+            <div>
+                <h2>Prediction info</h2>
+                <ul>
+                    <li>Structure ID: {pInfo.id}</li>
+                    <li>Database: {pInfo.database}</li>
+                    <li>Created: {pInfo.created}</li>
+                    <li>Last change: {pInfo.lastChange}</li>
+                    <li>Metadata - structure name: {pInfo.metadata.structureName}</li>
+                    <li>Metadata - prediction name: <a href={url} target="_blank" rel="nofollow noopener noreferrer">{pInfo.metadata.predictionName}</a></li>
+                    <li>{isUserProvided ? "Structure provided by the user" : "Structure not provided by the user"}</li>
+                    <li>{pInfo.metadata.predictedStructure === true ? "Structure is predicted" : "Structure is not predicted"}</li>
+                    TODO: here we should add something about the prediction model (P2Rank version etc.)
+                </ul>
+            </div>
+        )
+    }
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/structure-information.tsx b/frontend/client/viewer/components/structure-information.tsx
index 9efdd5d6..3635acc0 100644
--- a/frontend/client/viewer/components/structure-information.tsx
+++ b/frontend/client/viewer/components/structure-information.tsx
@@ -39,7 +39,7 @@ function StructureInformationBody(
   }
   const isPredicted = props.metadata["predictedStructure"] === true;
   if (isPredicted) {
-    const url = `https://alphafold.ebi.ac.uk/entry/${code}`
+    const url = `https://alphafold.ebi.ac.uk/entry/${code}`;
     return (
       <div className="card-body predicted" role="alert">
         <strong>Warning:</strong> <br/>

From 77c262698562a2ba20f32cdd559c5054a71d4663 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 7 Sep 2023 15:37:35 +0200
Subject: [PATCH 085/154] Refactoring, cons./AF scores show iff present

---
 .../viewer/components/data-table-row.tsx      | 25 +++-----
 .../client/viewer/components/data-table.tsx   | 35 ++++++-----
 frontend/client/viewer/components/pocket.tsx  | 17 +----
 .../viewer/components/prediction-info-tab.tsx | 63 ++++++++-----------
 frontend/client/viewer/components/tools.ts    | 14 +++++
 5 files changed, 71 insertions(+), 83 deletions(-)

diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index 0ce22726..c27a7970 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -13,11 +13,14 @@ import Collapse from '@mui/material/Collapse';
 
 import "./data-table.css"
 import { PocketData } from '../../custom-types';
+import { calculateColorWithAlpha } from './tools';
 
 export default class DataTableRow extends React.Component<{ 
     row: PocketData, 
     dense: boolean, 
-    emptyRows: number 
+    emptyRows: number,
+    hasConservation: boolean,
+    hasAlphaFold: boolean
 }, {
     open: boolean
 }> {
@@ -30,27 +33,12 @@ export default class DataTableRow extends React.Component<{
         };
 
         this.setOpen = this.setOpen.bind(this);
-        this.calculatePocketColorWithAlpha = this.calculatePocketColorWithAlpha.bind(this);
     }
 
     setOpen() {
         this.setState({open: !this.state.open});
     }
 
-    /**
-    * Calculates the color of the pocket with the given alpha value.
-    * @param alpha Alpha value of the color
-    * @param bgColor Color in the format #RRGGBB
-    * @returns Calculated color in the format rgba(R,G,B,alpha)
-    */
-    calculatePocketColorWithAlpha(alpha: number, bgColor: string) {
-        const color = (bgColor.charAt(0) === '#') ? bgColor.substring(1, 7) : bgColor;
-        const r = parseInt(color.substring(0, 2), 16); // hexToR
-        const g = parseInt(color.substring(2, 4), 16); // hexToG
-        const b = parseInt(color.substring(4, 6), 16); // hexToB
-        return `rgba(${r},${g},${b},${alpha})`;
-    }
-
     render() {
         const row = this.props.row;
 
@@ -66,7 +54,7 @@ export default class DataTableRow extends React.Component<{
                     {this.state.open ? <KeyboardArrowUpIcon /> : <KeyboardArrowDownIcon />}
                     </IconButton>
                 </TableCell>
-                <TableCell component="th" scope="row" style={{backgroundColor: this.calculatePocketColorWithAlpha(0.75, row.color!)}}>
+                <TableCell component="th" scope="row" style={{backgroundColor: calculateColorWithAlpha(0.75, row.color!)}}>
                     {row.rank}
                 </TableCell>
                 <TableCell align="right">{row.score}</TableCell>
@@ -75,7 +63,8 @@ export default class DataTableRow extends React.Component<{
                 //<TableCell align="right" style={{backgroundColor: "#" + row.color}}>{row.color}</TableCell>
                 }
                 <TableCell align="right">{row.residues.length}</TableCell>
-                <TableCell align="right">{row.avgConservation}</TableCell>
+                {this.props.hasConservation && <TableCell align="right">{row.avgConservation}</TableCell>}
+                {this.props.hasAlphaFold && <TableCell align="right">{row.avgAlphaFold}</TableCell>}
                 </TableRow>
                 <TableRow>
                 <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={6}>
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 6ca5ac2e..bc386a22 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -26,7 +26,7 @@ interface HeadCell {
   numeric: boolean;
 }
 
-const headCells: readonly HeadCell[] = [
+const headCells: HeadCell[] = [
   {
     id: 'rank',
     numeric: false,
@@ -42,23 +42,12 @@ const headCells: readonly HeadCell[] = [
     numeric: true,
     label: 'Probability',
   },
-  /*
-  {
-    id: 'color',
-    numeric: true,
-    label: 'Color',
-  },
-  */
   {
     id: 'residues',
     numeric: true,
     label: '# of residues'
   },
-  {
-    id: 'avgConservation',
-    numeric: true,
-    label: 'Avg conservation',
-  },
+  //more are added dynamically based on available conservation/AlphaFold score in the EnhancedTable
 ];
 
 interface EnhancedTableProps {
@@ -158,6 +147,24 @@ export default function EnhancedTable(props: {pockets: PocketData[]}) {
       [order, orderBy, page, rowsPerPage],
   );
 
+  const hasConservation = props.pockets.filter((e: PocketData) => e.avgConservation !== 0).length !== 0;
+  if(hasConservation && !headCells.find((e: HeadCell) => e.id === 'avgConservation')) {
+    headCells.push({
+        id: 'avgConservation',
+        numeric: true,
+        label: 'Avg conservation',
+    });
+  }
+
+  const hasAlphaFold = props.pockets.filter((e: PocketData) => e.avgAlphaFold !== 0).length !== 0;
+  if(hasAlphaFold && !headCells.find((e: HeadCell) => e.id === 'avgAlphaFold')) {
+    headCells.push({
+      id: 'avgAlphaFold',
+      numeric: true,
+      label: 'Avg AlphaFold score',
+    });
+  }
+
   return (
     <Box sx={{ width: '100%' }}>
       <Paper sx={{ width: '100%' }}>
@@ -176,7 +183,7 @@ export default function EnhancedTable(props: {pockets: PocketData[]}) {
             <TableBody>
               {visibleRows.map((row, index) => {
                 return (
-                  <DataTableRow key={row.name} row={row} dense={dense} emptyRows={emptyRows} />
+                  <DataTableRow key={row.name} row={row} dense={dense} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold} />
                 );
               })}
               {emptyRows > 0 && (
diff --git a/frontend/client/viewer/components/pocket.tsx b/frontend/client/viewer/components/pocket.tsx
index b0be6bb1..4d6f6dc8 100644
--- a/frontend/client/viewer/components/pocket.tsx
+++ b/frontend/client/viewer/components/pocket.tsx
@@ -6,6 +6,7 @@ import PocketDetails from "./pocket-details";
 import "bootstrap-icons/font/bootstrap-icons.css";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
+import { calculateColorWithAlpha } from "./tools";
 
 /**
  * This component displays information about a pocket.
@@ -110,23 +111,9 @@ export default class Pocket extends React.Component
     this.setState({ "pocketTextColor": this.computePocketTextColor() });
   }
 
-  /**
-   * Calculates the color of the pocket with the given alpha value.
-   * @param alpha Alpha value of the color
-   * @param bgColor Color in the format #RRGGBB
-   * @returns Calculated color in the format rgba(R,G,B,alpha)
-   */
-  calculatePocketColorWithAlpha(alpha: number, bgColor: string) {
-    const color = (bgColor.charAt(0) === '#') ? bgColor.substring(1, 7) : bgColor;
-    const r = parseInt(color.substring(0, 2), 16); // hexToR
-    const g = parseInt(color.substring(2, 4), 16); // hexToG
-    const b = parseInt(color.substring(4, 6), 16); // hexToB
-    return `rgba(${r},${g},${b},${alpha})`;
-  }
-
   render() {
     const pocket = this.props.pocket;
-    let pocketColor = this.calculatePocketColorWithAlpha(0.75, this.props.pocket.color!);
+    let pocketColor = calculateColorWithAlpha(0.75, this.props.pocket.color!);
 
     if (pocket.isVisible === undefined) { //for pockets that load for the first time
       pocket.isVisible = true;
diff --git a/frontend/client/viewer/components/prediction-info-tab.tsx b/frontend/client/viewer/components/prediction-info-tab.tsx
index 14602e93..ab63d4ca 100644
--- a/frontend/client/viewer/components/prediction-info-tab.tsx
+++ b/frontend/client/viewer/components/prediction-info-tab.tsx
@@ -1,43 +1,34 @@
 import React from "react";
 import { PredictionInfo } from "../../prankweb-api";
 
-export default class PredictionInfoTab extends React.Component<{
-    predictionInfo: PredictionInfo
-}, {}> {
+export default function PredictionInfoTab(props: {predictionInfo: PredictionInfo}) {
+    const pInfo = props.predictionInfo;
+    const isUserProvided = pInfo.database.includes("user-upload");
+    const isPredicted = pInfo.metadata.predictedStructure === true;
+    
+    let url = "";
 
-    constructor(props: any) {
-        super(props);
+    if(isPredicted) {
+        url = `https://alphafold.ebi.ac.uk/entry/${pInfo.metadata.predictionName}`;
     }
-
-    render() {
-        const pInfo = this.props.predictionInfo;
-        const isUserProvided = pInfo.database.includes("user-upload");
-        const isPredicted = pInfo.metadata.predictedStructure === true;
-
-        let url = "";
-
-        if(isPredicted) {
-            url = `https://alphafold.ebi.ac.uk/entry/${pInfo.metadata.predictionName}`;
-        }
-        else if(!isUserProvided) { //this means that the structure is experimental
-            url = `https://www.rcsb.org/structure/${pInfo.metadata.predictionName}`;
-        }
-
-        return (
-            <div>
-                <h2>Prediction info</h2>
-                <ul>
-                    <li>Structure ID: {pInfo.id}</li>
-                    <li>Database: {pInfo.database}</li>
-                    <li>Created: {pInfo.created}</li>
-                    <li>Last change: {pInfo.lastChange}</li>
-                    <li>Metadata - structure name: {pInfo.metadata.structureName}</li>
-                    <li>Metadata - prediction name: <a href={url} target="_blank" rel="nofollow noopener noreferrer">{pInfo.metadata.predictionName}</a></li>
-                    <li>{isUserProvided ? "Structure provided by the user" : "Structure not provided by the user"}</li>
-                    <li>{pInfo.metadata.predictedStructure === true ? "Structure is predicted" : "Structure is not predicted"}</li>
-                    TODO: here we should add something about the prediction model (P2Rank version etc.)
-                </ul>
-            </div>
-        )
+    else if(!isUserProvided) { //this means that the structure is experimental
+        url = `https://www.rcsb.org/structure/${pInfo.metadata.predictionName}`;
     }
+
+    return (
+        <div>
+            <h2>Prediction info</h2>
+            <ul>
+                <li>Structure ID: {pInfo.id}</li>
+                <li>Database: {pInfo.database}</li>
+                <li>Created: {pInfo.created}</li>
+                <li>Last change: {pInfo.lastChange}</li>
+                <li>Metadata - structure name: {pInfo.metadata.structureName}</li>
+                <li>Metadata - prediction name: <a href={url} target="_blank" rel="nofollow noopener noreferrer">{pInfo.metadata.predictionName}</a></li>
+                <li>{isUserProvided ? "Structure provided by the user" : "Structure not provided by the user"}</li>
+                <li>{pInfo.metadata.predictedStructure === true ? "Structure is predicted" : "Structure is not predicted"}</li>
+                TODO: here we should add something about the prediction model (P2Rank version etc.)
+            </ul>
+        </div>
+    )
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/tools.ts b/frontend/client/viewer/components/tools.ts
index ea5f0ec0..10343bd4 100644
--- a/frontend/client/viewer/components/tools.ts
+++ b/frontend/client/viewer/components/tools.ts
@@ -33,4 +33,18 @@ function descendingComparator<T>(a: T, b: T, orderBy: keyof T) {
       return 1;
     }
     return 0;
+}
+
+/**
+* Calculates a color with the given alpha value.
+* @param alpha Alpha value of the color
+* @param bgColor Color in the hex format #RRGGBB (or RRGGBB)
+* @returns Calculated color in the format rgba(R,G,B,alpha)
+*/
+export function calculateColorWithAlpha(alpha: number, bgColor: string) {
+  const color = (bgColor.charAt(0) === '#') ? bgColor.substring(1, 7) : bgColor;
+  const r = parseInt(color.substring(0, 2), 16); // hexToR
+  const g = parseInt(color.substring(2, 4), 16); // hexToG
+  const b = parseInt(color.substring(4, 6), 16); // hexToB
+  return `rgba(${r},${g},${b},${alpha})`;
 }
\ No newline at end of file

From aaf921efde76f48c4c9dea76afa78c83226e3270 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 12 Sep 2023 12:32:36 +0200
Subject: [PATCH 086/154] Add buttons for pockets

---
 frontend/client/viewer/application.tsx        |   4 +
 .../viewer/components/data-table-row.tsx      | 106 +++++++++++++++---
 .../client/viewer/components/data-table.tsx   |  13 ++-
 .../client/viewer/components/pocket-tabs.tsx  |   9 +-
 4 files changed, 115 insertions(+), 17 deletions(-)

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 2de4d433..e6235c69 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -307,6 +307,10 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
           <BasicTabs 
             pockets={this.state.data.pockets}
             predictionInfo={this.props.predictionInfo}
+            setPocketVisibility={this.onSetPocketVisibility}
+            showOnlyPocket={this.onShowOnlyPocket}
+            focusPocket={this.onFocusPocket}
+            highlightPocket={this.onHighlightPocket}
           />
           {
             /*
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index c27a7970..f0144142 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -11,36 +11,80 @@ import KeyboardArrowDownIcon from '@mui/icons-material/KeyboardArrowDown';
 import KeyboardArrowUpIcon from '@mui/icons-material/KeyboardArrowUp';
 import Collapse from '@mui/material/Collapse';
 
+import "bootstrap-icons/font/bootstrap-icons.css";
 import "./data-table.css"
 import { PocketData } from '../../custom-types';
 import { calculateColorWithAlpha } from './tools';
 
 export default class DataTableRow extends React.Component<{ 
-    row: PocketData, 
+    pocket: PocketData, 
     dense: boolean, 
     emptyRows: number,
     hasConservation: boolean,
-    hasAlphaFold: boolean
+    hasAlphaFold: boolean,
+    setPocketVisibility: (index: number, isVisible: boolean) => void,
+    showOnlyPocket: (index: number) => void,
+    focusPocket: (index: number) => void,
+    highlightPocket: (index: number, isHighlighted: boolean) => void,
 }, {
-    open: boolean
+    open: boolean,
+    index: number,
 }> {
 
     constructor(props: any) {
         super(props);
 
         this.state = {
-            open: false
+            open: false,
+            index: Number(this.props.pocket.rank) - 1,
         };
 
         this.setOpen = this.setOpen.bind(this);
+        this.onPocketMouseEnter = this.onPocketMouseEnter.bind(this);
+        this.onPocketMouseLeave = this.onPocketMouseLeave.bind(this);
+        this.onPocketClick = this.onPocketClick.bind(this);
+        this.showOnlyClick = this.showOnlyClick.bind(this);
+        this.togglePocketVisibility = this.togglePocketVisibility.bind(this);
     }
 
     setOpen() {
         this.setState({open: !this.state.open});
     }
 
+    onPocketMouseEnter() {
+        if (!this.props.pocket.isVisible) {
+            return;
+        }
+        this.props.highlightPocket(this.state.index, true);
+    }
+
+    onPocketMouseLeave() {
+        if (!this.props.pocket.isVisible) {
+            return;
+        }
+        this.props.highlightPocket(this.state.index, false);
+    }
+
+    onPocketClick() {
+        // Cannot focus on hidden pocket.
+        if (!this.props.pocket.isVisible) {
+            return;
+        }
+        this.props.focusPocket(this.state.index);
+    }
+
+    showOnlyClick() {
+        this.props.showOnlyPocket(this.state.index);
+    }
+
+    togglePocketVisibility() {
+        this.props.setPocketVisibility(this.state.index, !this.props.pocket.isVisible);
+        //force rerender
+        this.forceUpdate();
+    }
+
     render() {
-        const row = this.props.row;
+        const pocket = this.props.pocket;
 
         return(
             <React.Fragment>
@@ -54,25 +98,61 @@ export default class DataTableRow extends React.Component<{
                     {this.state.open ? <KeyboardArrowUpIcon /> : <KeyboardArrowDownIcon />}
                     </IconButton>
                 </TableCell>
-                <TableCell component="th" scope="row" style={{backgroundColor: calculateColorWithAlpha(0.75, row.color!)}}>
-                    {row.rank}
+                <TableCell component="th" scope="row" style={{
+                    "backgroundColor": (pocket.isVisible || pocket.isVisible === undefined) ? calculateColorWithAlpha(0.75, this.props.pocket.color!) : "#ffffff"
+                }}>
+                    {pocket.rank}
                 </TableCell>
-                <TableCell align="right">{row.score}</TableCell>
-                <TableCell align="right">{row.probability}</TableCell>
+                <TableCell align="right">{pocket.score}</TableCell>
+                <TableCell align="right">{pocket.probability}</TableCell>
                 {
                 //<TableCell align="right" style={{backgroundColor: "#" + row.color}}>{row.color}</TableCell>
                 }
-                <TableCell align="right">{row.residues.length}</TableCell>
-                {this.props.hasConservation && <TableCell align="right">{row.avgConservation}</TableCell>}
-                {this.props.hasAlphaFold && <TableCell align="right">{row.avgAlphaFold}</TableCell>}
+                <TableCell align="right">{pocket.residues.length}</TableCell>
+                {this.props.hasConservation && <TableCell align="right">{pocket.avgConservation}</TableCell>}
+                {this.props.hasAlphaFold && <TableCell align="right">{pocket.avgAlphaFold}</TableCell>}
                 </TableRow>
                 <TableRow>
                 <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={6}>
                     <Collapse in={this.state.open} timeout="auto" unmountOnExit>
                     <Box sx={{ margin: 1 }}>
                         <Typography variant="h6" gutterBottom component="div">
-                        Pocket {row.rank}
+                        Pocket {pocket.rank}
                         </Typography>
+                        <div>
+                            <button
+                                type="button"
+                                title="Show only this pocket"
+                                className="btn btn-outline-secondary btnIcon"
+                                onClick={this.showOnlyClick}
+                            >
+                                <i className="bi bi-eye" style={{"width": "1em"}}></i>
+                            </button>
+                            <button
+                                type="button"
+                                style={{
+                                    "display": pocket.isVisible ? "inline" : "none",
+                                }}
+                                title="Focus/highlight to this pocket."
+                                className="btn btn-outline-secondary btnIcon"
+                                onClick={this.onPocketClick}
+                                onMouseEnter={this.onPocketMouseEnter}
+                                onMouseLeave={this.onPocketMouseLeave}
+                                >
+                                <i className="bi bi-search" style={{"width": "1em"}}></i>
+                            </button>
+                            <button
+                                type="button"
+                                title="Show / Hide pocket."
+                                className="btn btn-outline-secondary btnIcon"
+                                onClick={this.togglePocketVisibility}>
+                                {pocket.isVisible ?
+                                <i className="bi bi-x-circle" style={{"width": "1em"}}></i>
+                                : 
+                                <i className="bi bi-check-circle" style={{"width": "1em"}}></i>
+                                }
+                            </button>
+                        </div>
                         <Table size="small" aria-label="purchases">
                         <TableHead>
                             <TableRow>
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index bc386a22..662f6e97 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -108,7 +108,13 @@ function TableHeading() {
   );
 }
 
-export default function EnhancedTable(props: {pockets: PocketData[]}) {
+export default function EnhancedTable(props: {
+  pockets: PocketData[],
+  setPocketVisibility: (index: number, isVisible: boolean) => void,
+  showOnlyPocket: (index: number) => void,
+  focusPocket: (index: number) => void,
+  highlightPocket: (index: number, isHighlighted: boolean) => void
+}) {
   const [order, setOrder] = React.useState<Order>('asc');
   const [orderBy, setOrderBy] = React.useState<keyof PocketData>('rank');
   const [page, setPage] = React.useState(0);
@@ -183,7 +189,10 @@ export default function EnhancedTable(props: {pockets: PocketData[]}) {
             <TableBody>
               {visibleRows.map((row, index) => {
                 return (
-                  <DataTableRow key={row.name} row={row} dense={dense} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold} />
+                  <DataTableRow key={row.name} pocket={row} dense={dense} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold} 
+                  setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
+                  highlightPocket={props.highlightPocket}
+                  />
                 );
               })}
               {emptyRows > 0 && (
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index b59c43f1..da7f1a64 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -18,7 +18,11 @@ interface TabPanelProps {
 export default class BasicTabs extends React.Component<
   {
     pockets: PocketData[],
-    predictionInfo: PredictionInfo
+    predictionInfo: PredictionInfo,
+    setPocketVisibility: (index: number, isVisible: boolean) => void,
+    showOnlyPocket: (index: number) => void,
+    focusPocket: (index: number) => void,
+    highlightPocket: (index: number, isHighlighted: boolean) => void,
   }, {
     value: number
   }> {
@@ -48,7 +52,8 @@ export default class BasicTabs extends React.Component<
           </Tabs>
         </Box>
         <CustomTabPanel value={this.state.value} index={0}>
-          <EnhancedTable pockets={this.props.pockets}/>
+          <EnhancedTable pockets={this.props.pockets} setPocketVisibility={this.props.setPocketVisibility} showOnlyPocket={this.props.showOnlyPocket} 
+          focusPocket={this.props.focusPocket} highlightPocket={this.props.highlightPocket}/>
         </CustomTabPanel>
         <CustomTabPanel value={this.state.value} index={1}>
           <PredictionInfoTab predictionInfo={this.props.predictionInfo} />

From 25dc53a78a060a35ad08da4020db4505b04b9589 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 12 Sep 2023 16:02:42 +0200
Subject: [PATCH 087/154] Creating tasks

---
 frontend/client/custom-types.ts               |   2 +
 frontend/client/tasks/client-atoms-volume.tsx |   2 +
 .../client/tasks/client-get-docking-tasks.tsx |   2 +
 frontend/client/tasks/server-docking-task.tsx |   4 +-
 frontend/client/viewer/application.tsx        |   2 +
 .../viewer/components/data-table-row.tsx      |   2 +-
 .../components/pocket-dialog-details.tsx      |   2 +-
 .../client/viewer/components/pocket-tabs.tsx  |  16 +-
 .../client/viewer/components/tasks-tab.tsx    | 160 ++++++++++++++++++
 9 files changed, 181 insertions(+), 11 deletions(-)
 create mode 100644 frontend/client/viewer/components/tasks-tab.tsx

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 35b13118..8567bf2a 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -216,6 +216,7 @@ export enum ClientTaskType {
 
 export interface ClientTaskData {
     type: ClientTaskType;
+    pocket: string;
     data: any;
 }
 
@@ -231,6 +232,7 @@ export enum ServerTaskType {
 
 export interface ServerTaskData {
     type: ServerTaskType;
+    pocket: string;
     data: ServerTaskDataContents;
 }
 
diff --git a/frontend/client/tasks/client-atoms-volume.tsx b/frontend/client/tasks/client-atoms-volume.tsx
index e2c3a2be..17dc8645 100644
--- a/frontend/client/tasks/client-atoms-volume.tsx
+++ b/frontend/client/tasks/client-atoms-volume.tsx
@@ -38,6 +38,7 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
     if(pocketVolumes.has(pocket.name)) {
         return {
             "data": pocketVolumes.get(pocket.name),
+            "pocket": pocket.rank,
             "type": ClientTaskType.Volume
         };
     }
@@ -61,6 +62,7 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
 
     const data: ClientTaskData = {
         "data": finalVolume,
+        "pocket": pocket.rank,
         "type": ClientTaskType.Volume
     };
 
diff --git a/frontend/client/tasks/client-get-docking-tasks.tsx b/frontend/client/tasks/client-get-docking-tasks.tsx
index 8eb3d1b9..039e214a 100644
--- a/frontend/client/tasks/client-get-docking-tasks.tsx
+++ b/frontend/client/tasks/client-get-docking-tasks.tsx
@@ -21,12 +21,14 @@ export async function getDockingTaskCount(prediction: PredictionInfo, pocket: Po
         const numOfTasks = json["tasks"].filter((task: ServerTaskDataContents) => task.initialData.pocket == pocket.rank).length;
         return {
             "data": numOfTasks,
+            "pocket": pocket.rank,
             "type": ClientTaskType.DockingTaskCount
         };
     }
     
     return {
         "data": 0,
+        "pocket": pocket.rank,
         "type": ClientTaskType.DockingTaskCount
     }
 }
diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index dc62eb7b..d90c67f8 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -61,14 +61,13 @@ function computeBoundingBox(plugin: PluginUIContext, pocket: PocketData) {
 
 /**
  * Sends requests to the backend to compute the docking task and periodically checks if the task is finished.
- * @param firstFetch True if this is the first request (including fails), false otherwise
  * @param prediction Prediction info
  * @param pocket Pocket data
  * @param hash Task identifier (hash)
  * @param serverTasks A list of all server tasks
  * @returns Completed task data
  */
-export async function computeDockingTaskOnBackend(firstFetch: boolean, prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTaskData[], plugin: PluginUIContext): Promise<any>{
+export async function computeDockingTaskOnBackend(prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTaskData[], plugin: PluginUIContext): Promise<any>{
     if(hash === "") {
         return;
     }
@@ -116,6 +115,7 @@ export async function computeDockingTaskOnBackend(firstFetch: boolean, predictio
         }),
     }).then((res) => {
         //let the next call handle the response
+        console.log(res);
     }
     ).catch(err => {
         console.log(err);
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index e6235c69..b99d8092 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -257,6 +257,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
         if(!newTasks.find((t: ServerTaskData) => t.data.id === task.id)) {
           newTasks.push({
             "type": ServerTaskType.Docking,
+            "pocket": task.initialData.pocket,
             "data": task
           });
         }
@@ -311,6 +312,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             showOnlyPocket={this.onShowOnlyPocket}
             focusPocket={this.onFocusPocket}
             highlightPocket={this.onHighlightPocket}
+            plugin={this.props.molstarPlugin}
           />
           {
             /*
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index f0144142..f63bc37f 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -79,7 +79,7 @@ export default class DataTableRow extends React.Component<{
 
     togglePocketVisibility() {
         this.props.setPocketVisibility(this.state.index, !this.props.pocket.isVisible);
-        //force rerender
+        //this changes the pocket visibility, so we have to render again
         this.forceUpdate();
     }
 
diff --git a/frontend/client/viewer/components/pocket-dialog-details.tsx b/frontend/client/viewer/components/pocket-dialog-details.tsx
index 92ae8ed1..2592398b 100644
--- a/frontend/client/viewer/components/pocket-dialog-details.tsx
+++ b/frontend/client/viewer/components/pocket-dialog-details.tsx
@@ -55,7 +55,7 @@ export default class PocketDialogDetails extends React.Component
                 <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume} prediction={this.props.prediction} compute={() => computePocketVolume(this.props.plugin, this.props.pocket)} renderOnComplete={renderOnTaskVolumeCompleted} />
                 <PocketClientTask inDialog={this.props.inDialog} title="Total docking tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.DockingTaskCount} prediction={this.props.prediction} compute={() => getDockingTaskCount(this.props.prediction, this.props.pocket)} renderOnComplete={renderOnTaskDockingTasksCountCompleted}/>
                 <PocketServerParametrizedTask inDialog={this.props.inDialog} title="Docking task" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Docking} prediction={this.props.prediction} serverTasks={this.props.serverTasks}
-                    modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (in SMILES format)"} compute={(hash) => computeDockingTaskOnBackend(true, this.props.prediction, this.props.pocket, hash, this.props.serverTasks, this.props.plugin)} 
+                    modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (in SMILES format)"} compute={(hash) => computeDockingTaskOnBackend(this.props.prediction, this.props.pocket, hash, this.props.serverTasks, this.props.plugin)} 
                     renderOnComplete={(data, hash) => renderOnServerDockingTaskCompleted(data, this.props.pocket, hash)} hashMethod={(prediction, pocket, formData) => dockingHash(prediction, pocket, formData)}/>
                 <PocketRunningTasks inDialog={this.props.inDialog} serverTasks={this.state.serverTasks} pocket={this.props.pocket}/>
             </div>
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index da7f1a64..7a513262 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -2,12 +2,13 @@ import React from "react";
 import Tabs from '@mui/material/Tabs';
 import Tab from '@mui/material/Tab';
 import Box from '@mui/material/Box';
-import Button from '@mui/material/Button';
 import EnhancedTable from "./data-table";
 
 import { PocketData } from "../../custom-types";
 import { PredictionInfo } from "../../prankweb-api";
 import PredictionInfoTab from "./prediction-info-tab";
+import TasksTab from "./tasks-tab";
+import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 
 interface TabPanelProps {
   children?: React.ReactNode;
@@ -23,6 +24,7 @@ export default class BasicTabs extends React.Component<
     showOnlyPocket: (index: number) => void,
     focusPocket: (index: number) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
+    plugin: PluginUIContext
   }, {
     value: number
   }> {
@@ -46,9 +48,9 @@ export default class BasicTabs extends React.Component<
       <Box sx={{ width: '100%' }}>
         <Box sx={{ borderBottom: 1, borderColor: 'divider' }}>
           <Tabs value={this.state.value} onChange={this.handleChange} aria-label="Pocket tools tabs">
-            <Tab label="Pockets" {...tabProperties(0)} />
-            <Tab label="Info" {...tabProperties(1)} />
-            <Tab label="Tasks" {...tabProperties(2)} />
+            <Tab {...tabProperties(0, "Pockets")} />
+            <Tab {...tabProperties(1, "Info")} />
+            <Tab {...tabProperties(2, "Tasks")} />
           </Tabs>
         </Box>
         <CustomTabPanel value={this.state.value} index={0}>
@@ -59,17 +61,17 @@ export default class BasicTabs extends React.Component<
           <PredictionInfoTab predictionInfo={this.props.predictionInfo} />
         </CustomTabPanel>
         <CustomTabPanel value={this.state.value} index={2}>
-          Item Three
+          <TasksTab pockets={this.props.pockets} predictionInfo={this.props.predictionInfo} plugin={this.props.plugin} />
         </CustomTabPanel>
       </Box>
     );
   }
 }
 
-function tabProperties(index: number) {
+function tabProperties(index: number, label: string) {
   return {
     id: `simple-tab-${index}`,
-    'aria-controls': `simple-tabpanel-${index}`,
+    label: label
   };
 }
 
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
new file mode 100644
index 00000000..4c932383
--- /dev/null
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -0,0 +1,160 @@
+import React from "react";
+import InputLabel from '@mui/material/InputLabel';
+import TextField from '@mui/material/TextField';
+import MenuItem from '@mui/material/MenuItem';
+import FormControl from '@mui/material/FormControl';
+import Select, { SelectChangeEvent } from '@mui/material/Select';
+import { ClientTaskData, ClientTaskType, PocketData, ServerTaskType } from "../../custom-types";
+import { Button } from "@mui/material";
+
+import { PredictionInfo } from "../../prankweb-api";
+import { computeDockingTaskOnBackend } from "../../tasks/server-docking-task";
+import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
+import { getDockingTaskCount } from "../../tasks/client-get-docking-tasks";
+import { computePocketVolume } from "../../tasks/client-atoms-volume";
+
+enum TaskType {
+    Client,
+    Server
+}
+
+type TaskTypeMenuItem = {
+    id: number,
+    specificType: ServerTaskType | ClientTaskType
+    type: TaskType,
+    name: string,
+    compute: (params: string, customName: string, pocketIndex: number) => void
+}
+
+export default function TasksTab(props: {pockets: PocketData[], predictionInfo: PredictionInfo, plugin: PluginUIContext}) {
+    const tasks: TaskTypeMenuItem[] = [
+        {
+            id: 1,
+            specificType: ClientTaskType.Volume,
+            type: TaskType.Client,
+            name: "Volume",
+            compute: (params, customName, pocketIndex) => {
+                const promise = computePocketVolume(props.plugin, props.pockets[pocketIndex]);
+                promise.then((task: ClientTaskData) => {
+                    handleFinishedClientTask(task);
+                });
+            }
+        },
+        {
+            id: 2,
+            specificType: ClientTaskType.DockingTaskCount,
+            type: TaskType.Client,
+            name: "DockingTaskCount",
+            compute: (params, customName, pocketIndex) => {
+                const promise = getDockingTaskCount(props.predictionInfo, props.pockets[pocketIndex]);
+                promise.then((task: ClientTaskData) => {
+                    handleFinishedClientTask(task);
+                });
+            }
+        },
+        {
+            id: 3,
+            specificType: ServerTaskType.Docking,
+            type: TaskType.Server,
+            name: "Docking",
+            compute: (params, customName, pocketIndex) => {
+                computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], params, [], props.plugin);
+            }
+        }
+    ];
+
+    const [task, setTask] = React.useState<TaskTypeMenuItem>(tasks[0]);
+    const [pocketNumber, setPocketNumber] = React.useState<number>(1);
+    const [name, setName] = React.useState<string>("");
+    const [parameters, setParameters] = React.useState<string>("");
+
+    const [finishedClientTasks, setFinishedClientTasks] = React.useState<ClientTaskData[]>([]);
+
+    const handleTaskTypeChange = (event: SelectChangeEvent) => {
+        setTask(tasks.find(task => task.id == Number(event.target.value))!);
+    };
+
+    const handlePocketNumberChange = (event: SelectChangeEvent) => {
+        setPocketNumber(Number(event.target.value));
+    };
+
+    const handleSubmitButton = () => {
+        task.compute(parameters, name, pocketNumber - 1);
+    }
+
+    const handleFinishedClientTask = (task: ClientTaskData) => {
+        setFinishedClientTasks([...finishedClientTasks, task]);
+    }
+
+    return (
+        <div>
+            <h3>Tasks</h3>
+            <div>
+                <h4>Create task</h4>
+                <FormControl sx={{minWidth: 250}}>
+                    <InputLabel>Task type</InputLabel>
+                    <Select
+                        labelId="task"
+                        id="select-task-create-type"
+                        value={task?.id.toString() || ""}
+                        label="Task type"
+                        onChange={handleTaskTypeChange}
+                    >
+                        {tasks.map((task: TaskTypeMenuItem) => <MenuItem value={task.id} key={task.id}>{task.name}</MenuItem>)}
+                    </Select>
+                </FormControl>
+
+                <FormControl sx={{minWidth: 250}}>
+                    <InputLabel>Pocket number</InputLabel>
+                    <Select
+                        labelId="pocket-number"
+                        id="select-pocket-number"
+                        value={pocketNumber.toString()}
+                        label="Pocket number"
+                        onChange={handlePocketNumberChange}
+                    >
+                        {props.pockets.map((pocket: PocketData) => <MenuItem value={pocket.rank} key={pocket.rank}>{pocket.rank}</MenuItem>)}
+                    </Select>
+                </FormControl>
+
+                {task?.type === TaskType.Server &&
+                <div>
+                    <FormControl sx={{minWidth: 250}}>
+                        <TextField
+                            label="Enter task parameters"
+                            multiline
+                            maxRows={8}
+                            variant="standard"
+                            sx={{border: "1px solid #000000"}}
+                            value={parameters}
+                            onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
+                                setParameters(event.target.value);
+                                console.log(event.target.value);
+                            }}
+                        />
+                    </FormControl>
+
+                    <FormControl sx={{minWidth: 250}}>
+                        <TextField
+                            label="Enter task name"
+                            variant="standard"
+                            sx={{border: "1px solid #000000"}}
+                            value={name}
+                            onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
+                                setName(event.target.value);
+                            }}
+                        />
+                    </FormControl>
+                </div>}
+
+                <Button variant="contained" sx={{marginTop: "1rem"}} onClick={handleSubmitButton}>Create task</Button>
+            </div>
+            <div>
+                <h4>Finished tasks</h4>
+                <div>
+                    {finishedClientTasks.map((task: ClientTaskData, i: number) => <div key={i}>{task.pocket}, {task.data}</div>)}
+                </div>
+            </div>
+        </div>
+    )
+}
\ No newline at end of file

From 0c3ede63e9d72171d32174fef342fe73ac78338b Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Fri, 15 Sep 2023 23:50:06 +0200
Subject: [PATCH 088/154] Change to esbuild-loader, update npm packages

---
 frontend/babel.config.js                 |   31 -
 frontend/build/webpack.common.js         |   13 +-
 frontend/build/webpack.develop.js        |   12 +-
 frontend/client/viewer/rcsb-visualise.ts |   33 +-
 frontend/package-lock.json               | 5481 ++++------------------
 frontend/package.json                    |   41 +-
 6 files changed, 947 insertions(+), 4664 deletions(-)
 delete mode 100644 frontend/babel.config.js

diff --git a/frontend/babel.config.js b/frontend/babel.config.js
deleted file mode 100644
index 03198c65..00000000
--- a/frontend/babel.config.js
+++ /dev/null
@@ -1,31 +0,0 @@
-module.exports = (api) => {
-
-  api.cache.using(() => process.env.NODE_ENV);
-
-  const presets = [
-    "@babel/preset-react",
-    ["@babel/preset-env", {
-      "targets": {
-        "chrome": 41,
-      },
-      "useBuiltIns": "usage",
-      "corejs": {
-        "version": 3,
-        "proposals": true,
-      },
-    }],
-  ];
-
-  const plugins = [];
-
-  const ignore = [ ];
-
-  // We exclude node_modules as they would cause a lot of warnings.
-  ignore.push("node_modules");
-
-  return {
-    "presets": presets,
-    "plugins": plugins,
-    "ignore": ignore,
-  }
-};
\ No newline at end of file
diff --git a/frontend/build/webpack.common.js b/frontend/build/webpack.common.js
index 32a5eb5a..b60c786d 100644
--- a/frontend/build/webpack.common.js
+++ b/frontend/build/webpack.common.js
@@ -28,13 +28,12 @@ module.exports = {
   "module": {
     "rules": [
       {
-        "test": /\.jsx?$/,
-        "use": "babel-loader",
-      },
-      {
-        "test": /\.tsx?$/,
-        "use": "ts-loader",
-        "exclude": /node_modules/,
+        "test": /\.[jt]sx?$/,
+        "loader": "esbuild-loader",
+        "options": {
+          "loader": "tsx",
+          "target": "es2019"
+        }
       },
       {
         "test": /\.html$/,
diff --git a/frontend/build/webpack.develop.js b/frontend/build/webpack.develop.js
index d77affaf..3da6ec63 100644
--- a/frontend/build/webpack.develop.js
+++ b/frontend/build/webpack.develop.js
@@ -6,15 +6,5 @@ module.exports = merge(common, {
   "devtool": "eval",
   "devServer": {
     "hot": true,
-  },
-  "module": {
-    "rules": [
-      {
-        "enforce": "pre",
-        "test": /\.(js|jsx)$/,
-        "exclude": [/node_modules/, /assets/],
-        "use": ["babel-loader"],
-      },
-    ],
-  },
+  }
 });
diff --git a/frontend/client/viewer/rcsb-visualise.ts b/frontend/client/viewer/rcsb-visualise.ts
index 0b1155f5..5d441c48 100644
--- a/frontend/client/viewer/rcsb-visualise.ts
+++ b/frontend/client/viewer/rcsb-visualise.ts
@@ -6,6 +6,29 @@ import { highlightInViewerLabelIdWithoutFocus, highlightInViewerAuthId } from ".
 //contains the last highlighted element
 let lastElement: number = -1;
 
+/*  
+    This is a workaround for the RcsbFvDisplayTypes being const enum with string values.
+    That is not supported by the current version of the TypeScript transpiler (esbuild-loader)
+    as we are still using Webpack.
+    More info: https://github.com/evanw/esbuild/issues/128
+    According to this issue, the following string constants might be changed when upgrading the RcsbFv library.
+*/
+enum RcsbFvDisplayTypesFixed {
+    BLOCK,
+    AREA,
+    SEQUENCE
+};
+
+function getRcsbFvDisplayTypeFromFixed(displayType: RcsbFvDisplayTypesFixed) {
+    const mapping = {
+        [RcsbFvDisplayTypesFixed.BLOCK]: "block",
+        [RcsbFvDisplayTypesFixed.AREA]: "area",
+        [RcsbFvDisplayTypesFixed.SEQUENCE]: "sequence"
+    };
+
+    return mapping[displayType] as RcsbFvDisplayTypes;
+}
+
 /**
  * Method which initializes the Rcsb viewer and adds the tracks to it.
  * @param data Prediction data
@@ -116,7 +139,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
         trackId: "sequenceTrack",
         trackHeight: 20,
         trackColor: "#F9F9F9",
-        displayType: RcsbFvDisplayTypes.SEQUENCE,
+        displayType: getRcsbFvDisplayTypeFromFixed(RcsbFvDisplayTypesFixed.SEQUENCE),
         nonEmptyDisplay: true,
         rowTitle: "SEQUENCE",
         trackData: [{
@@ -149,7 +172,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
             trackId: "bindingsTrack",
             trackHeight: 20,
             trackColor: "#F9F9F9",
-            displayType: RcsbFvDisplayTypes.BLOCK,
+            displayType: getRcsbFvDisplayTypeFromFixed(RcsbFvDisplayTypesFixed.BLOCK),
             displayColor: "#9542F5",
             rowTitle: "BINDING",
             trackData: bindingData
@@ -194,7 +217,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
             trackId: "pocketsTrack",
             trackHeight: 20,
             trackColor: "#F9F9F9",
-            displayType: RcsbFvDisplayTypes.BLOCK,
+            displayType: getRcsbFvDisplayTypeFromFixed(RcsbFvDisplayTypesFixed.BLOCK),
             displayColor: "#FF0000",
             rowTitle: "POCKETS",
             trackData: pocketsData
@@ -221,7 +244,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
             trackId: "conservationTrack",
             trackHeight: 40,
             trackColor: "#F9F9F9",
-            displayType: RcsbFvDisplayTypes.AREA,
+            displayType: getRcsbFvDisplayTypeFromFixed(RcsbFvDisplayTypesFixed.AREA),
             displayColor: "#6d6d6d",
             rowTitle: "CONSERVATION",
             trackData: conservationData,
@@ -249,7 +272,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
             trackId: "alphafoldTrack",
             trackHeight: 40,
             trackColor: "#F9F9F9",
-            displayType: RcsbFvDisplayTypes.AREA,
+            displayType: getRcsbFvDisplayTypeFromFixed(RcsbFvDisplayTypesFixed.AREA),
             displayColor: {
                 "thresholds": AlphaFoldThresholdsRcsb,
                 "colors": AlphaFoldColorsRcsb,
diff --git a/frontend/package-lock.json b/frontend/package-lock.json
index 0745aab6..025759cc 100644
--- a/frontend/package-lock.json
+++ b/frontend/package-lock.json
@@ -7,59 +7,47 @@
       "name": "prankweb-frontend",
       "license": "MIT",
       "dependencies": {
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-        "@babel/preset-react": "^7.22.5",
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-        "@mui/icons-material": "^5.14.3",
-        "@mui/lab": "^5.0.0-alpha.140",
-        "@mui/material": "^5.14.5",
+        "@mui/icons-material": "^5.14.9",
+        "@mui/lab": "^5.0.0-alpha.144",
+        "@mui/material": "^5.14.9",
         "@rcsb/rcsb-saguaro": "^2.5.13",
         "autoprefixer": "^10.4.15",
-        "babel-loader": "^9.1.3",
-        "bootstrap": "^5.3.1",
-        "bootstrap-icons": "^1.10.5",
+        "bootstrap": "^5.3.2",
+        "bootstrap-icons": "^1.11.0",
         "clean-webpack-plugin": "^4.0.0",
         "copy-webpack-plugin": "^11.0.0",
-        "core-js": "^3.32.1",
+        "core-js": "^3.32.2",
         "cross-env": "^7.0.3",
         "css-loader": "^6.8.1",
-        "express-http-proxy": "^1.6.3",
+        "express-http-proxy": "^2.0.0",
         "handlebars": "^4.7.8",
         "handlebars-loader": "^1.7.3",
         "html-loader": "^4.2.0",
         "html-webpack-plugin": "^5.5.3",
         "mini-css-extract-plugin": "^2.7.6",
-        "molstar": "^3.38.3",
+        "molstar": "^3.39.0",
         "postcss-loader": "^7.3.3",
         "quickhull3d": "^2.1.0",
         "react": "^18.2.0",
         "react-dom": "^18.2.0",
         "react-draggable": "^4.4.5",
-        "react-icons": "^4.10.1",
-        "sass": "^1.66.1",
+        "react-icons": "^4.11.0",
+        "sass": "^1.67.0",
         "sass-loader": "^13.3.2",
         "style-loader": "^3.3.3",
-        "ts-loader": "^9.4.4",
-        "typescript": "^5.1.6",
+        "typescript": "^5.2.2",
         "underscore-template-loader": "^1.2.0",
         "webpack": "^5.88.2",
         "webpack-cli": "^5.1.4",
         "webpack-merge": "^5.9.0",
         "webpackbar": "^5.0.2",
         "winston": "^3.10.0",
-        "yaml": "^2.3.1"
+        "yaml": "^2.3.2"
       },
       "devDependencies": {
-        "@babel/core": "^7.22.10",
-        "@babel/eslint-parser": "^7.22.10",
-        "@types/react": "^18.2.20",
+        "@types/react": "^18.2.21",
         "@types/react-dom": "^18.2.7",
-        "babel-jest": "^29.6.3",
-        "eslint": "^8.47.0",
-        "eslint-plugin-jest": "^27.2.3",
-        "eslint-plugin-react": "^7.33.2",
-        "eslint-webpack-plugin": "^4.0.1",
+        "esbuild-loader": "^4.0.2",
         "exports-loader": "^4.0.0",
         "express": "^4.18.2",
         "imports-loader": "^4.0.1",
@@ -67,27 +55,6 @@
         "webpack-hot-middleware": "^2.25.4"
       }
     },
-    "node_modules/@aashutoshrathi/word-wrap": {
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-      "resolved": "https://registry.npmjs.org/@aashutoshrathi/word-wrap/-/word-wrap-1.2.6.tgz",
-      "integrity": "sha512-1Yjs2SvM8TflER/OD3cOjhWWOZb58A2t7wpE2S9XfBYTiIl+XFhQG2bjy4Pu1I+EAlCNUzRDYDdFwFYUKvXcIA==",
-      "dev": true,
-      "engines": {
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-      }
-    },
-    "node_modules/@ampproject/remapping": {
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-      "resolved": "https://registry.npmjs.org/@ampproject/remapping/-/remapping-2.2.1.tgz",
-      "integrity": "sha512-lFMjJTrFL3j7L9yBxwYfCq2k6qqwHyzuUl/XBnif78PWTJYyL/dfowQHWE3sp6U6ZzqWiiIZnpTMO96zhkjwtg==",
-      "dependencies": {
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-        "@jridgewell/trace-mapping": "^0.3.9"
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     "node_modules/@babel/code-frame": {
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       "resolved": "https://registry.npmjs.org/@babel/code-frame/-/code-frame-7.22.10.tgz",
@@ -100,1958 +67,641 @@
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-      "dependencies": {
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diff --git a/frontend/package.json b/frontend/package.json
index 61bf5eff..229c11f1 100644
--- a/frontend/package.json
+++ b/frontend/package.json
@@ -4,63 +4,50 @@
   "license": "MIT",
   "scripts": {
     "dev": "node server/server.develop.js",
-    "lint": "eslint --ext .js,.jsx,.ts,.tsx --ignore-path .gitignore . --fix",
     "build": "cross-env NODE_ENV=production webpack --config build/webpack.production.js"
   },
   "dependencies": {
-    "@babel/preset-env": "^7.22.10",
-    "@babel/preset-react": "^7.22.5",
-    "@emotion/react": "^11.11.1",
-    "@emotion/styled": "^11.11.0",
-    "@mui/icons-material": "^5.14.3",
-    "@mui/lab": "^5.0.0-alpha.140",
-    "@mui/material": "^5.14.5",
+    "@mui/icons-material": "^5.14.9",
+    "@mui/lab": "^5.0.0-alpha.144",
+    "@mui/material": "^5.14.9",
     "@rcsb/rcsb-saguaro": "^2.5.13",
     "autoprefixer": "^10.4.15",
-    "babel-loader": "^9.1.3",
-    "bootstrap": "^5.3.1",
-    "bootstrap-icons": "^1.10.5",
+    "bootstrap": "^5.3.2",
+    "bootstrap-icons": "^1.11.0",
     "clean-webpack-plugin": "^4.0.0",
     "copy-webpack-plugin": "^11.0.0",
-    "core-js": "^3.32.1",
+    "core-js": "^3.32.2",
     "cross-env": "^7.0.3",
     "css-loader": "^6.8.1",
-    "express-http-proxy": "^1.6.3",
+    "express-http-proxy": "^2.0.0",
     "handlebars": "^4.7.8",
     "handlebars-loader": "^1.7.3",
     "html-loader": "^4.2.0",
     "html-webpack-plugin": "^5.5.3",
     "mini-css-extract-plugin": "^2.7.6",
-    "molstar": "^3.38.3",
+    "molstar": "^3.39.0",
     "postcss-loader": "^7.3.3",
     "quickhull3d": "^2.1.0",
     "react": "^18.2.0",
     "react-dom": "^18.2.0",
     "react-draggable": "^4.4.5",
-    "react-icons": "^4.10.1",
-    "sass": "^1.66.1",
+    "react-icons": "^4.11.0",
+    "sass": "^1.67.0",
     "sass-loader": "^13.3.2",
     "style-loader": "^3.3.3",
-    "ts-loader": "^9.4.4",
-    "typescript": "^5.1.6",
+    "typescript": "^5.2.2",
     "underscore-template-loader": "^1.2.0",
     "webpack": "^5.88.2",
     "webpack-cli": "^5.1.4",
     "webpack-merge": "^5.9.0",
     "webpackbar": "^5.0.2",
     "winston": "^3.10.0",
-    "yaml": "^2.3.1"
+    "yaml": "^2.3.2"
   },
   "devDependencies": {
-    "@babel/core": "^7.22.10",
-    "@babel/eslint-parser": "^7.22.10",
-    "@types/react": "^18.2.20",
+    "@types/react": "^18.2.21",
     "@types/react-dom": "^18.2.7",
-    "babel-jest": "^29.6.3",
-    "eslint": "^8.47.0",
-    "eslint-plugin-jest": "^27.2.3",
-    "eslint-plugin-react": "^7.33.2",
-    "eslint-webpack-plugin": "^4.0.1",
+    "esbuild-loader": "^4.0.2",
     "exports-loader": "^4.0.0",
     "express": "^4.18.2",
     "imports-loader": "^4.0.1",

From 097e7e4031f5a3474823918c9b00627cefc58616 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 16 Sep 2023 15:22:19 +0200
Subject: [PATCH 089/154] Added listing of completed tasks to tasks tab

---
 frontend/client/custom-types.ts               | 23 +++++--
 frontend/client/tasks/client-atoms-volume.tsx |  8 +--
 .../client/tasks/client-get-docking-tasks.tsx |  8 +--
 frontend/client/tasks/server-docking-task.tsx |  9 +--
 frontend/client/viewer/application.tsx        | 59 ++++++++++++++--
 .../viewer/components/draggable-dialog.tsx    |  4 +-
 .../viewer/components/pocket-client-task.tsx  |  8 +--
 .../viewer/components/pocket-details.tsx      |  4 +-
 .../components/pocket-dialog-details.tsx      |  6 +-
 .../client/viewer/components/pocket-list.tsx  |  4 +-
 .../components/pocket-running-tasks.tsx       | 16 ++---
 .../pocket-server-parametrized-task.tsx       |  8 +--
 .../client/viewer/components/pocket-tabs.tsx  | 69 ++++++++-----------
 frontend/client/viewer/components/pocket.tsx  |  4 +-
 .../client/viewer/components/task-list.tsx    |  8 +--
 .../client/viewer/components/tasks-tab.tsx    | 31 +++++++--
 16 files changed, 168 insertions(+), 101 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 8567bf2a..7bfc9024 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -159,7 +159,9 @@ export interface ReactApplicationState {
     polymerColor: PolymerColorType,
     isShowOnlyPredicted: boolean,
     pluginRcsb: RcsbFv | undefined,
-    serverTasks: ServerTaskData[]
+    serverTasks: ServerTask[],
+    numUpdated: number,
+    tabIndex: number
 }
 
 /**
@@ -214,7 +216,7 @@ export enum ClientTaskType {
     DockingTaskCount = 1
 }
 
-export interface ClientTaskData {
+export interface ClientTask {
     type: ClientTaskType;
     pocket: string;
     data: any;
@@ -230,13 +232,13 @@ export enum ServerTaskType {
     Docking = 0
 }
 
-export interface ServerTaskData {
-    type: ServerTaskType;
+export interface ServerTask {
     pocket: string;
-    data: ServerTaskDataContents;
+    type: ServerTaskType;
+    data: ServerTaskInfo;
 }
 
-export interface ServerTaskDataContents {
+export interface ServerTaskInfo {
     id: string;
     created: string;
     lastChange: string;
@@ -247,4 +249,13 @@ export interface ServerTaskDataContents {
         [key: string]: any; //other data
     };   //initial data
     responseData: any;  //response data
+}
+
+export interface ServerTaskLocalStorageData {
+    name: string,
+    params: string,
+    pocket: number,
+    status: string,
+    type: ServerTaskType,
+    responseData: any
 }
\ No newline at end of file
diff --git a/frontend/client/tasks/client-atoms-volume.tsx b/frontend/client/tasks/client-atoms-volume.tsx
index 17dc8645..d586e560 100644
--- a/frontend/client/tasks/client-atoms-volume.tsx
+++ b/frontend/client/tasks/client-atoms-volume.tsx
@@ -1,7 +1,7 @@
 import React from "react";
 
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
-import { PocketData, ClientTaskData, ClientTaskType, Point3D } from "../custom-types";
+import { PocketData, ClientTask, ClientTaskType, Point3D } from "../custom-types";
 import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
 import qh from 'quickhull3d';
 
@@ -33,7 +33,7 @@ function computeTriangleVolume(p1: Point3D, p2: Point3D, p3: Point3D) {
  * @param pocket Pocket data
  * @returns Computed pocket volume
  */
-export async function computePocketVolume(plugin: PluginUIContext, pocket: PocketData): Promise<ClientTaskData> {
+export async function computePocketVolume(plugin: PluginUIContext, pocket: PocketData): Promise<ClientTask> {
 
     if(pocketVolumes.has(pocket.name)) {
         return {
@@ -60,7 +60,7 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
 
     pocketVolumes.set(pocket.name, finalVolume);
 
-    const data: ClientTaskData = {
+    const data: ClientTask = {
         "data": finalVolume,
         "pocket": pocket.rank,
         "type": ClientTaskType.Volume
@@ -74,7 +74,7 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
  * @param data Data to render
  * @returns JSX element
  */
-export function renderOnTaskVolumeCompleted(data: ClientTaskData) {
+export function renderOnTaskVolumeCompleted(data: ClientTask) {
     return (
         <span style={{float: "right", marginLeft: "1rem"}}>{data.data}</span>
     );
diff --git a/frontend/client/tasks/client-get-docking-tasks.tsx b/frontend/client/tasks/client-get-docking-tasks.tsx
index 039e214a..4559c818 100644
--- a/frontend/client/tasks/client-get-docking-tasks.tsx
+++ b/frontend/client/tasks/client-get-docking-tasks.tsx
@@ -1,6 +1,6 @@
 import React from "react";
 
-import { ClientTaskData, ClientTaskType, PocketData, ServerTaskDataContents } from "../custom-types";
+import { ClientTask, ClientTaskType, PocketData, ServerTaskInfo } from "../custom-types";
 import { PredictionInfo } from "../prankweb-api";
 
 /**
@@ -8,7 +8,7 @@ import { PredictionInfo } from "../prankweb-api";
  * @param prediction Prediction info
  * @returns Data with a number of tasks
 */
-export async function getDockingTaskCount(prediction: PredictionInfo, pocket: PocketData): Promise<ClientTaskData> {
+export async function getDockingTaskCount(prediction: PredictionInfo, pocket: PocketData): Promise<ClientTask> {
 
     const json = await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/tasks`)
         .then(res => res.json())
@@ -18,7 +18,7 @@ export async function getDockingTaskCount(prediction: PredictionInfo, pocket: Po
         });
 
     if(json) {
-        const numOfTasks = json["tasks"].filter((task: ServerTaskDataContents) => task.initialData.pocket == pocket.rank).length;
+        const numOfTasks = json["tasks"].filter((task: ServerTaskInfo) => task.initialData.pocket == pocket.rank).length;
         return {
             "data": numOfTasks,
             "pocket": pocket.rank,
@@ -38,7 +38,7 @@ export async function getDockingTaskCount(prediction: PredictionInfo, pocket: Po
  * @param data Data to render
  * @returns JSX element
  */
-export function renderOnTaskDockingTasksCountCompleted(data: ClientTaskData) {
+export function renderOnTaskDockingTasksCountCompleted(data: ClientTask) {
     return (
         <span style={{float: "right", marginLeft: "1rem"}}>{data.data}</span>
     );
diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index d90c67f8..aca42b27 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -3,7 +3,7 @@ import { Button } from '@mui/material';
 
 import { PredictionInfo } from "../prankweb-api";
 import { PocketData, ServerTaskType, Point3D } from "../custom-types";
-import { ServerTaskData } from "../custom-types";
+import { ServerTask } from "../custom-types";
 
 import PocketProperty from "../viewer/components/pocket-property";
 import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
@@ -67,11 +67,12 @@ function computeBoundingBox(plugin: PluginUIContext, pocket: PocketData) {
  * @param serverTasks A list of all server tasks
  * @returns Completed task data
  */
-export async function computeDockingTaskOnBackend(prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTaskData[], plugin: PluginUIContext): Promise<any>{
+export async function computeDockingTaskOnBackend(prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTask[], plugin: PluginUIContext): Promise<any>{
     if(hash === "") {
         return;
     }
 
+    /*
     let matchingTasks = (serverTasks.filter((e: ServerTaskData) => e.type === ServerTaskType.Docking && e.data.initialData.hash === hash && e.data.initialData.pocket === pocket.rank));
 
     //check if the task is finished
@@ -99,6 +100,7 @@ export async function computeDockingTaskOnBackend(prediction: PredictionInfo, po
         }
         return;
     }
+    */
 
     const box = computeBoundingBox(plugin, pocket);
 
@@ -114,7 +116,6 @@ export async function computeDockingTaskOnBackend(prediction: PredictionInfo, po
             "bounding_box": box
         }),
     }).then((res) => {
-        //let the next call handle the response
         console.log(res);
     }
     ).catch(err => {
@@ -129,7 +130,7 @@ export async function computeDockingTaskOnBackend(prediction: PredictionInfo, po
  * @param pocket Pocket data
  * @returns JSX element
  */
-export function renderOnServerDockingTaskCompleted(taskData: ServerTaskData, pocket: PocketData, hash: string) {
+export function renderOnServerDockingTaskCompleted(taskData: ServerTask, pocket: PocketData, hash: string) {
     let shorterHash = hash;
     if(hash.length > 15) {
         shorterHash = hash.substring(0, 15) + "...";
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index b99d8092..83d87595 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -12,7 +12,7 @@ import { VisualizationToolBox } from "./components/visualization-tool-box";
 import BasicTabs from "./components/pocket-tabs";
 
 import { sendDataToPlugins } from './data-loader';
-import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState, ServerTaskData, ServerTaskDataContents, ServerTaskType } from "../custom-types";
+import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState, ServerTask, ServerTaskInfo, ServerTaskLocalStorageData, ServerTaskType } from "../custom-types";
 
 import { DefaultPluginUISpec } from 'molstar/lib/mol-plugin-ui/spec';
 import { createPluginUI } from 'molstar/lib/mol-plugin-ui';
@@ -77,7 +77,9 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     "polymerColor": this.props.polymerColor,
     "isShowOnlyPredicted": false,
     "pluginRcsb": {} as RcsbFv,
-    "serverTasks": [] // contains the list of server tasks requested by the user in this session
+    "serverTasks": [], // contains the list of server tasks requested by the user in this session
+    "numUpdated": 0,
+    "tabIndex": 0
   };
 
   constructor(props: ReactApplicationProps) {
@@ -91,6 +93,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     this.onFocusPocket = this.onFocusPocket.bind(this);
     this.onHighlightPocket = this.onHighlightPocket.bind(this);
     this.onShowConfidentChange = this.onShowConfidentChange.bind(this);
+    this.changeTab = this.changeTab.bind(this);
   }
 
   componentDidMount() {
@@ -244,16 +247,55 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
    */
   async getTaskList() {
     //this applies to the docking task only, may fetch multiple backend tasks in the future
-    let json = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"})
+    let taskStatusJSON = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"})
       .then(res => res.json())
       .catch(err => {
         return;
       }); //we could handle the error, but we do not care if the poll fails sometimes
-    if(json) {
+
+    if(taskStatusJSON) {
+      //look into the local storage and check if there are any updates
+      let savedTasks = localStorage.getItem("tasks");
+      if(!savedTasks) savedTasks = "[]";
+      const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
+      tasks.forEach(async (task: ServerTaskLocalStorageData, i: number) => {
+        if(task.status === "successful" || task.status === "failed") return;
+
+        const individualTask: ServerTaskInfo = taskStatusJSON["tasks"].find((t: ServerTaskInfo) => t.initialData.hash === task.params);
+        if(individualTask) {
+          if(individualTask.status !== task.status) {
+            //update the status
+            tasks[i].status = individualTask.status;
+
+            //download the computed data
+            if(individualTask.status === "successful") {
+              const data = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/public/result.json`, {
+                method: 'POST',
+                headers: {
+                  'Accept': 'application/json',
+                  'Content-Type': 'application/json'
+                },
+                body: JSON.stringify({
+                  "hash": task.params,
+              }
+              )}).then(res => res.json()).catch(err => console.log(err));
+              tasks[i].responseData = data;
+            }
+
+            //save the updated tasks
+            localStorage.setItem("tasks", JSON.stringify(tasks));
+
+            //and trigger re-render
+            this.setState({numUpdated: this.state.numUpdated + 1});
+        }
+      }
+      });
+
+      /*
       //append the new tasks to the existing ones
       console.log(this.state.serverTasks);
       let newTasks: ServerTaskData[] = this.state.serverTasks;
-      json["tasks"].forEach((task: ServerTaskDataContents) => {
+      taskStatusJSON["tasks"].forEach((task: ServerTaskDataContents) => {
         if(!newTasks.find((t: ServerTaskData) => t.data.id === task.id)) {
           newTasks.push({
             "type": ServerTaskType.Docking,
@@ -270,11 +312,16 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
         }
       });
       this.setState({serverTasks: newTasks});
+      */
     }
     //poll again after 7 seconds
     setTimeout(() => this.getTaskList(), 7000);
   }
 
+  changeTab(num: number) {
+    this.setState({tabIndex: num, numUpdated: this.state.numUpdated + 1});
+  }
+
   render() {
     if (this.state.isLoading) {
       return (
@@ -313,6 +360,8 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             focusPocket={this.onFocusPocket}
             highlightPocket={this.onHighlightPocket}
             plugin={this.props.molstarPlugin}
+            tab={this.state.tabIndex}
+            setTab={this.changeTab}
           />
           {
             /*
diff --git a/frontend/client/viewer/components/draggable-dialog.tsx b/frontend/client/viewer/components/draggable-dialog.tsx
index b53a32df..1ca56924 100644
--- a/frontend/client/viewer/components/draggable-dialog.tsx
+++ b/frontend/client/viewer/components/draggable-dialog.tsx
@@ -7,7 +7,7 @@ import DialogContentText from '@mui/material/DialogContentText';
 import DialogTitle from '@mui/material/DialogTitle';
 import Paper, { PaperProps } from '@mui/material/Paper';
 import Draggable from 'react-draggable';
-import { PocketData, ServerTaskData } from "../../custom-types";
+import { PocketData, ServerTask } from "../../custom-types";
 import PocketDetails from "./pocket-details";
 import { PluginUIContext } from 'molstar/lib/mol-plugin-ui/context';
 import { PredictionInfo } from '../../prankweb-api';
@@ -28,7 +28,7 @@ export default class DraggableDialog extends React.Component<{
   prediction: PredictionInfo,
   pocketTextColor: string,
   pocketHeaderColor: string,
-  serverTasks: ServerTaskData[]
+  serverTasks: ServerTask[]
 }, {
   visible: boolean
 }> {
diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
index 5dd237a3..f3012201 100644
--- a/frontend/client/viewer/components/pocket-client-task.tsx
+++ b/frontend/client/viewer/components/pocket-client-task.tsx
@@ -1,7 +1,7 @@
 import React from "react";
 import { LoadingButton } from '@mui/lab';
 
-import { ClientTaskData, ClientTaskType, PocketData } from '../../custom-types';
+import { ClientTask, ClientTaskType, PocketData } from '../../custom-types';
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 
@@ -19,10 +19,10 @@ export default class PocketClientTask extends React.Component
         plugin: PluginUIContext,
         taskType: ClientTaskType,
         prediction: PredictionInfo,
-        compute: () => Promise<ClientTaskData>,                 //the computation that returns a promise with the data to be rendered
-        renderOnComplete: (data: ClientTaskData) => JSX.Element //called when the computation is complete
+        compute: () => Promise<ClientTask>,                 //the computation that returns a promise with the data to be rendered
+        renderOnComplete: (data: ClientTask) => JSX.Element //called when the computation is complete
     }, {
-        taskData: ClientTaskData | undefined,
+        taskData: ClientTask | undefined,
         computed: boolean,
         loading: boolean
     }> {
diff --git a/frontend/client/viewer/components/pocket-details.tsx b/frontend/client/viewer/components/pocket-details.tsx
index 7adeb105..5a12c6b6 100644
--- a/frontend/client/viewer/components/pocket-details.tsx
+++ b/frontend/client/viewer/components/pocket-details.tsx
@@ -1,5 +1,5 @@
 import React from "react";
-import { PocketData, ServerTaskData } from "../../custom-types";
+import { PocketData, ServerTask } from "../../custom-types";
 import PocketProperty from "./pocket-property";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
@@ -16,7 +16,7 @@ export default class PocketDetails extends React.Component
         inDialog: boolean,
         plugin: PluginUIContext,
         prediction: PredictionInfo
-        serverTasks: ServerTaskData[]
+        serverTasks: ServerTask[]
     }, {}> {
 
     constructor(props: any) {
diff --git a/frontend/client/viewer/components/pocket-dialog-details.tsx b/frontend/client/viewer/components/pocket-dialog-details.tsx
index 2592398b..a735e7ad 100644
--- a/frontend/client/viewer/components/pocket-dialog-details.tsx
+++ b/frontend/client/viewer/components/pocket-dialog-details.tsx
@@ -8,7 +8,7 @@ import PocketRunningTasks from "./pocket-running-tasks";
 import { computePocketVolume, renderOnTaskVolumeCompleted } from "../../tasks/client-atoms-volume";
 import { getDockingTaskCount, renderOnTaskDockingTasksCountCompleted } from "../../tasks/client-get-docking-tasks";
 
-import { PocketData, ServerTaskData, ClientTaskType, ServerTaskType } from "../../custom-types";
+import { PocketData, ServerTask, ClientTaskType, ServerTaskType } from "../../custom-types";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 import { computeDockingTaskOnBackend, dockingHash, renderOnServerDockingTaskCompleted } from "../../tasks/server-docking-task";
@@ -24,9 +24,9 @@ export default class PocketDialogDetails extends React.Component
         inDialog: boolean,
         plugin: PluginUIContext,
         prediction: PredictionInfo
-        serverTasks: ServerTaskData[]
+        serverTasks: ServerTask[]
     }, {
-        serverTasks: ServerTaskData[]
+        serverTasks: ServerTask[]
     }> {
 
     constructor(props: any) {
diff --git a/frontend/client/viewer/components/pocket-list.tsx b/frontend/client/viewer/components/pocket-list.tsx
index abc88a79..402b589b 100644
--- a/frontend/client/viewer/components/pocket-list.tsx
+++ b/frontend/client/viewer/components/pocket-list.tsx
@@ -1,5 +1,5 @@
 import React from "react";
-import { PredictionData, ServerTaskData } from "../../custom-types";
+import { PredictionData, ServerTask } from "../../custom-types";
 import Pocket from "./pocket";
 
 import "./pocket-list.css";
@@ -20,7 +20,7 @@ export default class PocketList extends React.Component
     highlightPocket: (index: number, isHighlighted: boolean) => void,
     plugin: PluginUIContext,
     prediction: PredictionInfo,
-    serverTasks: ServerTaskData[]
+    serverTasks: ServerTask[]
   }, {}> {
 
   render() {
diff --git a/frontend/client/viewer/components/pocket-running-tasks.tsx b/frontend/client/viewer/components/pocket-running-tasks.tsx
index 6afbf072..60293b8e 100644
--- a/frontend/client/viewer/components/pocket-running-tasks.tsx
+++ b/frontend/client/viewer/components/pocket-running-tasks.tsx
@@ -1,5 +1,5 @@
 import React from "react";
-import { PocketData, ServerTaskData, ServerTaskType } from "../../custom-types";
+import { PocketData, ServerTask, ServerTaskType } from "../../custom-types";
 import PocketProperty from "./pocket-property";
 import { renderOnServerDockingTaskCompleted, renderOnServerDockingTaskFailed, renderOnServerDockingTaskRunning } from "../../tasks/server-docking-task";
 
@@ -10,7 +10,7 @@ export default class PocketRunningTasks extends React.Component
     <{
         pocket: PocketData,
         inDialog: boolean,
-        serverTasks: ServerTaskData[]
+        serverTasks: ServerTask[]
     }, {}> {
 
     constructor(props: any) {
@@ -18,30 +18,30 @@ export default class PocketRunningTasks extends React.Component
         this.defaultImplementation = this.defaultImplementation.bind(this);
     }
 
-    defaultImplementation(serverTask: ServerTaskData, index: number) {
+    defaultImplementation(serverTask: ServerTask, index: number) {
         return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Backend task (" + serverTask.type + ")"} data={"completed"}/>
     }
 
     render() {
         type MethodMap = {
-            [key in ServerTaskType]: (e: ServerTaskData) => JSX.Element;
+            [key in ServerTaskType]: (e: ServerTask) => JSX.Element;
         }
 
         const completedMethods: MethodMap = {
-            [ServerTaskType.Docking]: (e: ServerTaskData) => renderOnServerDockingTaskCompleted(e, this.props.pocket, e.data.initialData.hash)
+            [ServerTaskType.Docking]: (e: ServerTask) => renderOnServerDockingTaskCompleted(e, this.props.pocket, e.data.initialData.hash)
         }
 
         const runningMethods: MethodMap = {
-            [ServerTaskType.Docking]: (e: ServerTaskData) => renderOnServerDockingTaskRunning(this.props.pocket, e.data.initialData.hash)
+            [ServerTaskType.Docking]: (e: ServerTask) => renderOnServerDockingTaskRunning(this.props.pocket, e.data.initialData.hash)
         }
 
         const failedMethods: MethodMap = {
-            [ServerTaskType.Docking]: (e: ServerTaskData) => renderOnServerDockingTaskFailed(this.props.pocket, e.data.initialData.hash)
+            [ServerTaskType.Docking]: (e: ServerTask) => renderOnServerDockingTaskFailed(this.props.pocket, e.data.initialData.hash)
         }
 
         return (
             <div style={{"display": "inline"}}>
-                {this.props.inDialog && this.props.serverTasks.map((e: ServerTaskData, index) => {
+                {this.props.inDialog && this.props.serverTasks.map((e: ServerTask, index) => {
                     //finished task in this session
                     if(e.data.responseData && e.data.initialData.pocket === this.props.pocket.rank && e.data.status === "successful") {
                         return completedMethods[e.type](e);
diff --git a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
index 402bb3f7..39aa0c0d 100644
--- a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
+++ b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
@@ -1,7 +1,7 @@
 import React from "react";
 import { LoadingButton } from '@mui/lab';
 import { Modal, Box, Typography, TextField } from "@mui/material";
-import { PocketData, ServerTaskData, ServerTaskType } from '../../custom-types';
+import { PocketData, ServerTask, ServerTaskType } from '../../custom-types';
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PredictionInfo } from "../../prankweb-api";
 
@@ -20,13 +20,13 @@ export default class PocketServerParametrizedTask extends React.Component
         plugin: PluginUIContext,
         taskType: ServerTaskType,
         prediction: PredictionInfo,
-        serverTasks: ServerTaskData[],
+        serverTasks: ServerTask[],
         modalDescription: string,
         compute: (hash: string) => Promise<any>
-        renderOnComplete: (responseData: ServerTaskData, hash: string) => JSX.Element
+        renderOnComplete: (responseData: ServerTask, hash: string) => JSX.Element
         hashMethod: (prediction: PredictionInfo, pocket: PocketData, formData: string) => string
     }, {
-        taskData: ServerTaskData | undefined,
+        taskData: ServerTask | undefined,
         computed: boolean,
         loading: boolean,
         modalOpen: boolean,
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index 7a513262..7c56f6a5 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -16,56 +16,45 @@ interface TabPanelProps {
   value: number;
 }
 
-export default class BasicTabs extends React.Component<
-  {
+export default function BasicTabs(props: {
     pockets: PocketData[],
     predictionInfo: PredictionInfo,
     setPocketVisibility: (index: number, isVisible: boolean) => void,
     showOnlyPocket: (index: number) => void,
     focusPocket: (index: number) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
-    plugin: PluginUIContext
-  }, {
-    value: number
-  }> {
+    plugin: PluginUIContext,
+    tab: number,
+    setTab: (tab: number) => void
+  }) {
 
-  constructor(props: any) {
-    super(props);
-
-    this.state = {
-      value: 0
-    };
-
-    this.handleChange = this.handleChange.bind(this);
-  }
-
-  handleChange = (event: React.SyntheticEvent, newValue: number) => {
-    this.setState({value: newValue});
+  const handleChange = (event: React.SyntheticEvent, newValue: number) => {
+    props.setTab(newValue);
   };
 
-  render() {
-    return (
-      <Box sx={{ width: '100%' }}>
-        <Box sx={{ borderBottom: 1, borderColor: 'divider' }}>
-          <Tabs value={this.state.value} onChange={this.handleChange} aria-label="Pocket tools tabs">
-            <Tab {...tabProperties(0, "Pockets")} />
-            <Tab {...tabProperties(1, "Info")} />
-            <Tab {...tabProperties(2, "Tasks")} />
-          </Tabs>
-        </Box>
-        <CustomTabPanel value={this.state.value} index={0}>
-          <EnhancedTable pockets={this.props.pockets} setPocketVisibility={this.props.setPocketVisibility} showOnlyPocket={this.props.showOnlyPocket} 
-          focusPocket={this.props.focusPocket} highlightPocket={this.props.highlightPocket}/>
-        </CustomTabPanel>
-        <CustomTabPanel value={this.state.value} index={1}>
-          <PredictionInfoTab predictionInfo={this.props.predictionInfo} />
-        </CustomTabPanel>
-        <CustomTabPanel value={this.state.value} index={2}>
-          <TasksTab pockets={this.props.pockets} predictionInfo={this.props.predictionInfo} plugin={this.props.plugin} />
-        </CustomTabPanel>
+  const tabNames = ["Pockets", "Info", "Tasks"];
+
+  return (
+    <Box sx={{ width: '100%' }}>
+      <Box sx={{ borderBottom: 1, borderColor: 'divider' }}>
+        <Tabs value={props.tab} onChange={handleChange} aria-label="Pocket tools tabs">
+          {tabNames.map((name, index) => {
+              return <Tab key={index} {...tabProperties(index, name)} />
+          })}
+        </Tabs>
       </Box>
-    );
-  }
+      <CustomTabPanel value={props.tab} index={0}>
+        <EnhancedTable pockets={props.pockets} setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} 
+        focusPocket={props.focusPocket} highlightPocket={props.highlightPocket}/>
+      </CustomTabPanel>
+      <CustomTabPanel value={props.tab} index={1}>
+        <PredictionInfoTab predictionInfo={props.predictionInfo} />
+      </CustomTabPanel>
+      <CustomTabPanel value={props.tab} index={2}>
+        <TasksTab pockets={props.pockets} predictionInfo={props.predictionInfo} plugin={props.plugin} />
+      </CustomTabPanel>
+    </Box>
+  );
 }
 
 function tabProperties(index: number, label: string) {
diff --git a/frontend/client/viewer/components/pocket.tsx b/frontend/client/viewer/components/pocket.tsx
index 4d6f6dc8..d98a8a1f 100644
--- a/frontend/client/viewer/components/pocket.tsx
+++ b/frontend/client/viewer/components/pocket.tsx
@@ -1,5 +1,5 @@
 import React from "react";
-import { PocketData, ServerTaskData } from "../../custom-types";
+import { PocketData, ServerTask } from "../../custom-types";
 import DraggableDialog from './draggable-dialog'
 import PocketDetails from "./pocket-details";
 
@@ -23,7 +23,7 @@ export default class Pocket extends React.Component
     highlightPocket: (index: number, isHighlighted: boolean) => void,
     plugin: PluginUIContext,
     prediction: PredictionInfo,
-    serverTasks: ServerTaskData[]
+    serverTasks: ServerTask[]
   }, {
     visible: boolean,
     details: boolean,
diff --git a/frontend/client/viewer/components/task-list.tsx b/frontend/client/viewer/components/task-list.tsx
index 0e6b1e71..16579488 100644
--- a/frontend/client/viewer/components/task-list.tsx
+++ b/frontend/client/viewer/components/task-list.tsx
@@ -2,7 +2,7 @@ import React from "react";
 import { PredictionInfo } from "../../prankweb-api";
 
 import "bootstrap-icons/font/bootstrap-icons.css";
-import { ServerTaskData } from "../../custom-types";
+import { ServerTask } from "../../custom-types";
 
 /**
  * This component lists the tasks associated with a prediction.
@@ -11,7 +11,7 @@ import { ServerTaskData } from "../../custom-types";
 export default class TaskList extends React.Component<
     {
         prediction: PredictionInfo
-        tasks: ServerTaskData[]
+        tasks: ServerTask[]
     },{
         expanded: boolean
     }> {
@@ -63,7 +63,7 @@ export default class TaskList extends React.Component<
  */
 class TaskListContent extends React.Component<{
     prediction: PredictionInfo
-    tasks: ServerTaskData[]
+    tasks: ServerTask[]
   }, {}> {
 
     constructor(props: any) {
@@ -73,7 +73,7 @@ class TaskListContent extends React.Component<{
     render() {
         return (
             <ul className="list-group list-group-flush">
-                {this.props.tasks.map((task: ServerTaskData, index: number) => {
+                {this.props.tasks.map((task: ServerTask, index: number) => {
                     return <li key={index} className="list-group-item">{`Task ${task.data.id} (hash ${task.data.initialData["hash"]}, pocket ${task.data.initialData.pocket}, last updated ${task.data.lastChange})`}</li>
                 })}
             </ul>
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 4c932383..cf25b08c 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -4,7 +4,7 @@ import TextField from '@mui/material/TextField';
 import MenuItem from '@mui/material/MenuItem';
 import FormControl from '@mui/material/FormControl';
 import Select, { SelectChangeEvent } from '@mui/material/Select';
-import { ClientTaskData, ClientTaskType, PocketData, ServerTaskType } from "../../custom-types";
+import { ClientTask, ClientTaskType, PocketData, ServerTaskLocalStorageData, ServerTaskType } from "../../custom-types";
 import { Button } from "@mui/material";
 
 import { PredictionInfo } from "../../prankweb-api";
@@ -35,7 +35,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
             name: "Volume",
             compute: (params, customName, pocketIndex) => {
                 const promise = computePocketVolume(props.plugin, props.pockets[pocketIndex]);
-                promise.then((task: ClientTaskData) => {
+                promise.then((task: ClientTask) => {
                     handleFinishedClientTask(task);
                 });
             }
@@ -47,7 +47,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
             name: "DockingTaskCount",
             compute: (params, customName, pocketIndex) => {
                 const promise = getDockingTaskCount(props.predictionInfo, props.pockets[pocketIndex]);
-                promise.then((task: ClientTaskData) => {
+                promise.then((task: ClientTask) => {
                     handleFinishedClientTask(task);
                 });
             }
@@ -58,6 +58,19 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
             type: TaskType.Server,
             name: "Docking",
             compute: (params, customName, pocketIndex) => {
+                let savedTasks = localStorage.getItem("tasks");
+                if(!savedTasks) savedTasks = "[]";
+                const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
+                tasks.push({
+                    "name": customName,
+                    "params": params,
+                    "pocket": pocketIndex,
+                    "status": "queued",
+                    "type": ServerTaskType.Docking,
+                    "responseData": null
+                });
+                localStorage.setItem("tasks", JSON.stringify(tasks));
+                console.log(tasks);
                 computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], params, [], props.plugin);
             }
         }
@@ -68,7 +81,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
     const [name, setName] = React.useState<string>("");
     const [parameters, setParameters] = React.useState<string>("");
 
-    const [finishedClientTasks, setFinishedClientTasks] = React.useState<ClientTaskData[]>([]);
+    const [finishedClientTasks, setFinishedClientTasks] = React.useState<ClientTask[]>([]);
 
     const handleTaskTypeChange = (event: SelectChangeEvent) => {
         setTask(tasks.find(task => task.id == Number(event.target.value))!);
@@ -82,10 +95,14 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
         task.compute(parameters, name, pocketNumber - 1);
     }
 
-    const handleFinishedClientTask = (task: ClientTaskData) => {
+    const handleFinishedClientTask = (task: ClientTask) => {
         setFinishedClientTasks([...finishedClientTasks, task]);
     }
 
+    let savedTasks = localStorage.getItem("tasks");
+    if(!savedTasks) savedTasks = "[]";
+    const tasksFromLocalStorage: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
+
     return (
         <div>
             <h3>Tasks</h3>
@@ -129,7 +146,6 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                             value={parameters}
                             onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
                                 setParameters(event.target.value);
-                                console.log(event.target.value);
                             }}
                         />
                     </FormControl>
@@ -152,7 +168,8 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
             <div>
                 <h4>Finished tasks</h4>
                 <div>
-                    {finishedClientTasks.map((task: ClientTaskData, i: number) => <div key={i}>{task.pocket}, {task.data}</div>)}
+                    {finishedClientTasks.map((task: ClientTask, i: number) => <div key={i}>{task.pocket}, {task.data}</div>)}
+                    {tasksFromLocalStorage.map((task: ServerTaskLocalStorageData, i: number) => <div key={i}>{task.name}, {task.pocket}, {task.status}</div>)}
                 </div>
             </div>
         </div>

From 84f767194454aaed062fb863c4fd5056fc59b559 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 16 Sep 2023 16:19:09 +0200
Subject: [PATCH 090/154] Added Create task button to pocket details

---
 frontend/client/custom-types.ts               | 14 +++++-
 frontend/client/viewer/application.tsx        | 35 ++++++++-----
 .../viewer/components/data-table-row.tsx      | 12 +++++
 .../client/viewer/components/data-table.tsx   |  5 +-
 .../client/viewer/components/pocket-tabs.tsx  |  7 +--
 .../client/viewer/components/tasks-tab.tsx    | 49 ++++++++++++++++---
 6 files changed, 95 insertions(+), 27 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 7bfc9024..708b6456 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -161,7 +161,8 @@ export interface ReactApplicationState {
     pluginRcsb: RcsbFv | undefined,
     serverTasks: ServerTask[],
     numUpdated: number,
-    tabIndex: number
+    tabIndex: number,
+    initialPocket: number
 }
 
 /**
@@ -216,9 +217,14 @@ export enum ClientTaskType {
     DockingTaskCount = 1
 }
 
+export const ClientTaskTypeDescriptors = [
+    "Atoms volume",
+    "Number of docking tasks"
+]
+
 export interface ClientTask {
-    type: ClientTaskType;
     pocket: string;
+    type: ClientTaskType;
     data: any;
 }
 
@@ -232,6 +238,10 @@ export enum ServerTaskType {
     Docking = 0
 }
 
+export const ServerTaskTypeDescriptors = [
+    "Molecular docking"
+]
+
 export interface ServerTask {
     pocket: string;
     type: ServerTaskType;
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 83d87595..2f26d478 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -79,7 +79,8 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     "pluginRcsb": {} as RcsbFv,
     "serverTasks": [], // contains the list of server tasks requested by the user in this session
     "numUpdated": 0,
-    "tabIndex": 0
+    "tabIndex": 0,
+    "initialPocket": 1
   };
 
   constructor(props: ReactApplicationProps) {
@@ -318,8 +319,11 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     setTimeout(() => this.getTaskList(), 7000);
   }
 
-  changeTab(num: number) {
+  changeTab(num: number, pocketIndex?: number) {
     this.setState({tabIndex: num, numUpdated: this.state.numUpdated + 1});
+    if(pocketIndex !== undefined) {
+      this.setState({initialPocket: pocketIndex});
+    }
   }
 
   render() {
@@ -362,6 +366,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             plugin={this.props.molstarPlugin}
             tab={this.state.tabIndex}
             setTab={this.changeTab}
+            initialPocket={this.state.initialPocket}
           />
           {
             /*
@@ -371,17 +376,21 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             />
             */
           }
-          <PocketList 
-            data={this.state.data}
-            showAll={this.onShowAllPockets}
-            setPocketVisibility={this.onSetPocketVisibility}
-            showOnlyPocket={this.onShowOnlyPocket}
-            focusPocket={this.onFocusPocket}
-            highlightPocket={this.onHighlightPocket}
-            plugin={this.props.molstarPlugin}
-            prediction={this.props.predictionInfo}
-            serverTasks={this.state.serverTasks}
-          />
+          {
+            /*
+            <PocketList 
+              data={this.state.data}
+              showAll={this.onShowAllPockets}
+              setPocketVisibility={this.onSetPocketVisibility}
+              showOnlyPocket={this.onShowOnlyPocket}
+              focusPocket={this.onFocusPocket}
+              highlightPocket={this.onHighlightPocket}
+              plugin={this.props.molstarPlugin}
+              prediction={this.props.predictionInfo}
+              serverTasks={this.state.serverTasks}
+            />
+            */
+          }
         </div>
       );
     }
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index f63bc37f..47313a66 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -15,6 +15,7 @@ import "bootstrap-icons/font/bootstrap-icons.css";
 import "./data-table.css"
 import { PocketData } from '../../custom-types';
 import { calculateColorWithAlpha } from './tools';
+import { Button } from '@mui/material';
 
 export default class DataTableRow extends React.Component<{ 
     pocket: PocketData, 
@@ -26,6 +27,7 @@ export default class DataTableRow extends React.Component<{
     showOnlyPocket: (index: number) => void,
     focusPocket: (index: number) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
+    setTab: (tab: number, initialPocket?: number) => void
 }, {
     open: boolean,
     index: number,
@@ -45,6 +47,7 @@ export default class DataTableRow extends React.Component<{
         this.onPocketClick = this.onPocketClick.bind(this);
         this.showOnlyClick = this.showOnlyClick.bind(this);
         this.togglePocketVisibility = this.togglePocketVisibility.bind(this);
+        this.handleCreateTask = this.handleCreateTask.bind(this);
     }
 
     setOpen() {
@@ -83,8 +86,16 @@ export default class DataTableRow extends React.Component<{
         this.forceUpdate();
     }
 
+    handleCreateTask() {
+        //the tab index is 2
+        this.props.setTab(2, Number(this.props.pocket.rank));
+    }
+
     render() {
         const pocket = this.props.pocket;
+        if (pocket.isVisible === undefined) { //for pockets that load for the first time
+            pocket.isVisible = true;
+        }
 
         return(
             <React.Fragment>
@@ -152,6 +163,7 @@ export default class DataTableRow extends React.Component<{
                                 <i className="bi bi-check-circle" style={{"width": "1em"}}></i>
                                 }
                             </button>
+                            <Button variant="outlined" onClick={this.handleCreateTask}>Create task</Button>
                         </div>
                         <Table size="small" aria-label="purchases">
                         <TableHead>
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 662f6e97..bbb4df99 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -113,7 +113,8 @@ export default function EnhancedTable(props: {
   setPocketVisibility: (index: number, isVisible: boolean) => void,
   showOnlyPocket: (index: number) => void,
   focusPocket: (index: number) => void,
-  highlightPocket: (index: number, isHighlighted: boolean) => void
+  highlightPocket: (index: number, isHighlighted: boolean) => void,
+  setTab: (tab: number, initialPocket?: number) => void
 }) {
   const [order, setOrder] = React.useState<Order>('asc');
   const [orderBy, setOrderBy] = React.useState<keyof PocketData>('rank');
@@ -191,7 +192,7 @@ export default function EnhancedTable(props: {
                 return (
                   <DataTableRow key={row.name} pocket={row} dense={dense} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold} 
                   setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
-                  highlightPocket={props.highlightPocket}
+                  highlightPocket={props.highlightPocket} setTab={props.setTab}
                   />
                 );
               })}
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index 7c56f6a5..523a72b2 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -25,7 +25,8 @@ export default function BasicTabs(props: {
     highlightPocket: (index: number, isHighlighted: boolean) => void,
     plugin: PluginUIContext,
     tab: number,
-    setTab: (tab: number) => void
+    setTab: (tab: number, initialPocket?: number) => void,
+    initialPocket: number
   }) {
 
   const handleChange = (event: React.SyntheticEvent, newValue: number) => {
@@ -45,13 +46,13 @@ export default function BasicTabs(props: {
       </Box>
       <CustomTabPanel value={props.tab} index={0}>
         <EnhancedTable pockets={props.pockets} setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} 
-        focusPocket={props.focusPocket} highlightPocket={props.highlightPocket}/>
+        focusPocket={props.focusPocket} highlightPocket={props.highlightPocket} setTab={props.setTab}/>
       </CustomTabPanel>
       <CustomTabPanel value={props.tab} index={1}>
         <PredictionInfoTab predictionInfo={props.predictionInfo} />
       </CustomTabPanel>
       <CustomTabPanel value={props.tab} index={2}>
-        <TasksTab pockets={props.pockets} predictionInfo={props.predictionInfo} plugin={props.plugin} />
+        <TasksTab pockets={props.pockets} predictionInfo={props.predictionInfo} plugin={props.plugin} initialPocket={props.initialPocket} />
       </CustomTabPanel>
     </Box>
   );
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index cf25b08c..8f245eec 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -4,8 +4,13 @@ import TextField from '@mui/material/TextField';
 import MenuItem from '@mui/material/MenuItem';
 import FormControl from '@mui/material/FormControl';
 import Select, { SelectChangeEvent } from '@mui/material/Select';
-import { ClientTask, ClientTaskType, PocketData, ServerTaskLocalStorageData, ServerTaskType } from "../../custom-types";
+import { ClientTask, ClientTaskType, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
 import { Button } from "@mui/material";
+import Table from '@mui/material/Table';
+import TableBody from '@mui/material/TableBody';
+import TableCell from '@mui/material/TableCell';
+import TableHead from '@mui/material/TableHead';
+import TableRow from '@mui/material/TableRow';
 
 import { PredictionInfo } from "../../prankweb-api";
 import { computeDockingTaskOnBackend } from "../../tasks/server-docking-task";
@@ -26,7 +31,7 @@ type TaskTypeMenuItem = {
     compute: (params: string, customName: string, pocketIndex: number) => void
 }
 
-export default function TasksTab(props: {pockets: PocketData[], predictionInfo: PredictionInfo, plugin: PluginUIContext}) {
+export default function TasksTab(props: {pockets: PocketData[], predictionInfo: PredictionInfo, plugin: PluginUIContext, initialPocket: number}) {
     const tasks: TaskTypeMenuItem[] = [
         {
             id: 1,
@@ -64,7 +69,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                 tasks.push({
                     "name": customName,
                     "params": params,
-                    "pocket": pocketIndex,
+                    "pocket": pocketIndex + 1,
                     "status": "queued",
                     "type": ServerTaskType.Docking,
                     "responseData": null
@@ -77,7 +82,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
     ];
 
     const [task, setTask] = React.useState<TaskTypeMenuItem>(tasks[0]);
-    const [pocketNumber, setPocketNumber] = React.useState<number>(1);
+    const [pocketNumber, setPocketNumber] = React.useState<number>(props.initialPocket);
     const [name, setName] = React.useState<string>("");
     const [parameters, setParameters] = React.useState<string>("");
 
@@ -96,7 +101,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
     }
 
     const handleFinishedClientTask = (task: ClientTask) => {
-        setFinishedClientTasks([...finishedClientTasks, task]);
+        setFinishedClientTasks(prevState => [task, ...prevState]);
     }
 
     let savedTasks = localStorage.getItem("tasks");
@@ -168,8 +173,38 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
             <div>
                 <h4>Finished tasks</h4>
                 <div>
-                    {finishedClientTasks.map((task: ClientTask, i: number) => <div key={i}>{task.pocket}, {task.data}</div>)}
-                    {tasksFromLocalStorage.map((task: ServerTaskLocalStorageData, i: number) => <div key={i}>{task.name}, {task.pocket}, {task.status}</div>)}
+                    <Table size="small">
+                        <TableHead>
+                            <TableRow>
+                            <TableCell>Type</TableCell>
+                            <TableCell>Name</TableCell>
+                            <TableCell>Pocket</TableCell>
+                            <TableCell>Status/result</TableCell>
+                            </TableRow>
+                        </TableHead>
+                        <TableBody>
+                            {finishedClientTasks.map((task: ClientTask, i: number) => {
+                                return (
+                                    <TableRow key={i}>
+                                        <TableCell>{ClientTaskTypeDescriptors[task.type]}</TableCell>
+                                        <TableCell>{"-"}</TableCell>
+                                        <TableCell>{task.pocket}</TableCell>
+                                        <TableCell>{task.data}</TableCell>
+                                    </TableRow>
+                                )
+                            })}
+                            {tasksFromLocalStorage.map((task: ServerTaskLocalStorageData, i: number) => {
+                                return (
+                                    <TableRow key={i}>
+                                        <TableCell>{ServerTaskTypeDescriptors[task.type]}</TableCell>
+                                        <TableCell>{task.name}</TableCell>
+                                        <TableCell>{task.pocket}</TableCell>
+                                        <TableCell>{task.status}</TableCell>
+                                    </TableRow>
+                                )
+                            })}
+                        </TableBody>
+                    </Table>
                 </div>
             </div>
         </div>

From 24ba74ac5f0b0033cbcb94ff9521875093ce963d Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 16 Sep 2023 20:13:50 +0200
Subject: [PATCH 091/154] Improved client task listing

---
 frontend/client/custom-types.ts               |  5 ++
 .../client/tasks/client-get-docking-tasks.tsx | 10 ++--
 frontend/client/tasks/server-docking-task.tsx |  4 +-
 frontend/client/viewer/application.tsx        | 13 ++++-
 .../client/viewer/components/tasks-tab.tsx    | 57 ++++++++++++++-----
 5 files changed, 67 insertions(+), 22 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 708b6456..19503b78 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -228,6 +228,10 @@ export interface ClientTask {
     data: any;
 }
 
+export interface ClientTaskLocalStorageData extends ClientTask {
+    //potentially may contain more data
+}
+
 export interface Point3D {
     x: number;
     y: number;
@@ -265,6 +269,7 @@ export interface ServerTaskLocalStorageData {
     name: string,
     params: string,
     pocket: number,
+    created: string,
     status: string,
     type: ServerTaskType,
     responseData: any
diff --git a/frontend/client/tasks/client-get-docking-tasks.tsx b/frontend/client/tasks/client-get-docking-tasks.tsx
index 4559c818..e32dc428 100644
--- a/frontend/client/tasks/client-get-docking-tasks.tsx
+++ b/frontend/client/tasks/client-get-docking-tasks.tsx
@@ -10,12 +10,14 @@ import { PredictionInfo } from "../prankweb-api";
 */
 export async function getDockingTaskCount(prediction: PredictionInfo, pocket: PocketData): Promise<ClientTask> {
 
-    const json = await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/tasks`)
-        .then(res => res.json())
+    const json = await (await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/tasks`, { headers: {
+        "Content-Type": "application/json",
+        "Accept": "application/json"
+        }}).then(res => res.json())
         .catch(err => { 
             console.log(err);
-            setTimeout(() => getDockingTaskCount(prediction, pocket), 1000);
-        });
+            //setTimeout(() => getDockingTaskCount(prediction, pocket), 1000);
+        }));
 
     if(json) {
         const numOfTasks = json["tasks"].filter((task: ServerTaskInfo) => task.initialData.pocket == pocket.rank).length;
diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index aca42b27..03c882b2 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -139,7 +139,7 @@ export function renderOnServerDockingTaskCompleted(taskData: ServerTask, pocket:
         <PocketProperty inDialog={true} title={"Docking task (" + shorterHash + ")"} data={
             //there should be only one result
             taskData.data.responseData.map((e: any) =>
-                <Button variant="contained" color="success" size="small" onClick={() => downloadResult(hash, e.url)}>
+                <Button variant="contained" color="success" size="small" onClick={() => downloadDockingResult(hash, e.url)}>
                     Result
                 </Button>
             )
@@ -196,7 +196,7 @@ export function dockingHash(prediction: PredictionInfo, pocket: PocketData, form
  * @param fileURL URL to download the result from
  * @returns void
 */
-function downloadResult(hash: string, fileURL: string) {
+export function downloadDockingResult(hash: string, fileURL: string) {
     // https://stackoverflow.com/questions/50694881/how-to-download-file-in-react-js
     fetch(fileURL, {
         method: 'POST',
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 2f26d478..75ff1ccb 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -56,6 +56,9 @@ export async function renderProteinView(predictionInfo: PredictionInfo) {
     visualizationToolbox.style.display = MolstarPlugin.layout.state.isExpanded ? "none" : "block";
   });
 
+  // Before rendering the data, clear the results of client-side tasks.
+  localStorage.removeItem("clientTasks");
+
   // Render pocket list on the right side (or bottom for smartphones) using React.
   const pocketListContainer = (window.innerWidth >= 768) ? document.getElementById('pocket-list-aside') : document.getElementById('pocket-list-aside-mobile');
   const pocketListRoot = createRoot(pocketListContainer!);
@@ -256,7 +259,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
 
     if(taskStatusJSON) {
       //look into the local storage and check if there are any updates
-      let savedTasks = localStorage.getItem("tasks");
+      let savedTasks = localStorage.getItem("serverTasks");
       if(!savedTasks) savedTasks = "[]";
       const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
       tasks.forEach(async (task: ServerTaskLocalStorageData, i: number) => {
@@ -284,10 +287,13 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             }
 
             //save the updated tasks
-            localStorage.setItem("tasks", JSON.stringify(tasks));
+            localStorage.setItem("serverTasks", JSON.stringify(tasks));
 
+            console.log("saving the updated tasks");
             //and trigger re-render
-            this.setState({numUpdated: this.state.numUpdated + 1});
+            this.setState(prevState => ({
+              numUpdated: prevState.numUpdated + 1
+            }));
         }
       }
       });
@@ -365,6 +371,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             highlightPocket={this.onHighlightPocket}
             plugin={this.props.molstarPlugin}
             tab={this.state.tabIndex}
+            key={this.state.numUpdated}
             setTab={this.changeTab}
             initialPocket={this.state.initialPocket}
           />
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 8f245eec..0bd8588a 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -4,7 +4,7 @@ import TextField from '@mui/material/TextField';
 import MenuItem from '@mui/material/MenuItem';
 import FormControl from '@mui/material/FormControl';
 import Select, { SelectChangeEvent } from '@mui/material/Select';
-import { ClientTask, ClientTaskType, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
+import { ClientTask, ClientTaskLocalStorageData, ClientTaskType, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
 import { Button } from "@mui/material";
 import Table from '@mui/material/Table';
 import TableBody from '@mui/material/TableBody';
@@ -13,7 +13,7 @@ import TableHead from '@mui/material/TableHead';
 import TableRow from '@mui/material/TableRow';
 
 import { PredictionInfo } from "../../prankweb-api";
-import { computeDockingTaskOnBackend } from "../../tasks/server-docking-task";
+import { computeDockingTaskOnBackend, downloadDockingResult } from "../../tasks/server-docking-task";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { getDockingTaskCount } from "../../tasks/client-get-docking-tasks";
 import { computePocketVolume } from "../../tasks/client-atoms-volume";
@@ -40,8 +40,20 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
             name: "Volume",
             compute: (params, customName, pocketIndex) => {
                 const promise = computePocketVolume(props.plugin, props.pockets[pocketIndex]);
+
                 promise.then((task: ClientTask) => {
-                    handleFinishedClientTask(task);
+                    let savedTasks = localStorage.getItem("clientTasks");
+                    if(!savedTasks) savedTasks = "[]";
+                    const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
+
+                    tasks.push({
+                        "pocket": (pocketIndex + 1).toString(),
+                        "type": ClientTaskType.Volume,
+                        "data": task.data
+                    });
+
+                    localStorage.setItem("clientTasks", JSON.stringify(tasks));
+                    console.log(tasks);
                 });
             }
         },
@@ -53,7 +65,18 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
             compute: (params, customName, pocketIndex) => {
                 const promise = getDockingTaskCount(props.predictionInfo, props.pockets[pocketIndex]);
                 promise.then((task: ClientTask) => {
-                    handleFinishedClientTask(task);
+                    let savedTasks = localStorage.getItem("clientTasks");
+                    if(!savedTasks) savedTasks = "[]";
+                    const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
+
+                    tasks.push({
+                        "pocket": (pocketIndex + 1).toString(),
+                        "type": ClientTaskType.DockingTaskCount,
+                        "data": task.data
+                    });
+
+                    localStorage.setItem("clientTasks", JSON.stringify(tasks));
+                    console.log(tasks);
                 });
             }
         },
@@ -63,18 +86,19 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
             type: TaskType.Server,
             name: "Docking",
             compute: (params, customName, pocketIndex) => {
-                let savedTasks = localStorage.getItem("tasks");
+                let savedTasks = localStorage.getItem("serverTasks");
                 if(!savedTasks) savedTasks = "[]";
                 const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
                 tasks.push({
                     "name": customName,
                     "params": params,
                     "pocket": pocketIndex + 1,
+                    "created": new Date().toISOString(),
                     "status": "queued",
                     "type": ServerTaskType.Docking,
                     "responseData": null
                 });
-                localStorage.setItem("tasks", JSON.stringify(tasks));
+                localStorage.setItem("serverTasks", JSON.stringify(tasks));
                 console.log(tasks);
                 computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], params, [], props.plugin);
             }
@@ -85,8 +109,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
     const [pocketNumber, setPocketNumber] = React.useState<number>(props.initialPocket);
     const [name, setName] = React.useState<string>("");
     const [parameters, setParameters] = React.useState<string>("");
-
-    const [finishedClientTasks, setFinishedClientTasks] = React.useState<ClientTask[]>([]);
+    const [forceUpdate, setForceUpdate] = React.useState<number>(0);
 
     const handleTaskTypeChange = (event: SelectChangeEvent) => {
         setTask(tasks.find(task => task.id == Number(event.target.value))!);
@@ -96,18 +119,23 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
         setPocketNumber(Number(event.target.value));
     };
 
-    const handleSubmitButton = () => {
+    const handleSubmitButton = async () => {
         task.compute(parameters, name, pocketNumber - 1);
+        setTimeout(forceComponentUpdate, 250);
     }
 
-    const handleFinishedClientTask = (task: ClientTask) => {
-        setFinishedClientTasks(prevState => [task, ...prevState]);
+    const forceComponentUpdate = () => {
+        setForceUpdate(prevState => prevState + 1);
     }
 
-    let savedTasks = localStorage.getItem("tasks");
+    let savedTasks = localStorage.getItem("serverTasks");
     if(!savedTasks) savedTasks = "[]";
     const tasksFromLocalStorage: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
 
+    let savedClientTasks = localStorage.getItem("clientTasks");
+    if(!savedClientTasks) savedClientTasks = "[]";
+    const finishedClientTasks: ClientTaskLocalStorageData[] = JSON.parse(savedClientTasks);
+
     return (
         <div>
             <h3>Tasks</h3>
@@ -178,6 +206,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                             <TableRow>
                             <TableCell>Type</TableCell>
                             <TableCell>Name</TableCell>
+                            <TableCell>Timestamp</TableCell>
                             <TableCell>Pocket</TableCell>
                             <TableCell>Status/result</TableCell>
                             </TableRow>
@@ -188,6 +217,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                                     <TableRow key={i}>
                                         <TableCell>{ClientTaskTypeDescriptors[task.type]}</TableCell>
                                         <TableCell>{"-"}</TableCell>
+                                        <TableCell>{"-"}</TableCell>
                                         <TableCell>{task.pocket}</TableCell>
                                         <TableCell>{task.data}</TableCell>
                                     </TableRow>
@@ -198,8 +228,9 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                                     <TableRow key={i}>
                                         <TableCell>{ServerTaskTypeDescriptors[task.type]}</TableCell>
                                         <TableCell>{task.name}</TableCell>
+                                        <TableCell>{task.created}</TableCell>
                                         <TableCell>{task.pocket}</TableCell>
-                                        <TableCell>{task.status}</TableCell>
+                                        <TableCell>{task.status === "successful" ? <span onClick={() => downloadDockingResult(task.params, task.responseData.url)} style={{color: "blue", textDecoration: "underline", cursor: "pointer"}}>successful</span> : task.status}</TableCell>
                                     </TableRow>
                                 )
                             })}

From ca0959b398821e0c4bcaa5f2a011589450c3510b Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 16 Sep 2023 21:33:05 +0200
Subject: [PATCH 092/154] Added completed tasks to pocket details

---
 frontend/client/custom-types.ts               |  2 +-
 frontend/client/tasks/client-atoms-volume.tsx |  4 +-
 .../client/tasks/client-get-docking-tasks.tsx |  4 +-
 .../viewer/components/data-table-row.tsx      | 63 +++++++++++++++----
 .../client/viewer/components/tasks-tab.tsx    | 16 ++++-
 5 files changed, 69 insertions(+), 20 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 19503b78..3a120e6c 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -223,7 +223,7 @@ export const ClientTaskTypeDescriptors = [
 ]
 
 export interface ClientTask {
-    pocket: string;
+    pocket: number;
     type: ClientTaskType;
     data: any;
 }
diff --git a/frontend/client/tasks/client-atoms-volume.tsx b/frontend/client/tasks/client-atoms-volume.tsx
index d586e560..defc48af 100644
--- a/frontend/client/tasks/client-atoms-volume.tsx
+++ b/frontend/client/tasks/client-atoms-volume.tsx
@@ -38,7 +38,7 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
     if(pocketVolumes.has(pocket.name)) {
         return {
             "data": pocketVolumes.get(pocket.name),
-            "pocket": pocket.rank,
+            "pocket": Number(pocket.rank),
             "type": ClientTaskType.Volume
         };
     }
@@ -62,7 +62,7 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
 
     const data: ClientTask = {
         "data": finalVolume,
-        "pocket": pocket.rank,
+        "pocket": Number(pocket.rank),
         "type": ClientTaskType.Volume
     };
 
diff --git a/frontend/client/tasks/client-get-docking-tasks.tsx b/frontend/client/tasks/client-get-docking-tasks.tsx
index e32dc428..5e7ea712 100644
--- a/frontend/client/tasks/client-get-docking-tasks.tsx
+++ b/frontend/client/tasks/client-get-docking-tasks.tsx
@@ -23,14 +23,14 @@ export async function getDockingTaskCount(prediction: PredictionInfo, pocket: Po
         const numOfTasks = json["tasks"].filter((task: ServerTaskInfo) => task.initialData.pocket == pocket.rank).length;
         return {
             "data": numOfTasks,
-            "pocket": pocket.rank,
+            "pocket": Number(pocket.rank),
             "type": ClientTaskType.DockingTaskCount
         };
     }
     
     return {
         "data": 0,
-        "pocket": pocket.rank,
+        "pocket": Number(pocket.rank),
         "type": ClientTaskType.DockingTaskCount
     }
 }
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index 47313a66..88ec4baa 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -13,9 +13,10 @@ import Collapse from '@mui/material/Collapse';
 
 import "bootstrap-icons/font/bootstrap-icons.css";
 import "./data-table.css"
-import { PocketData } from '../../custom-types';
+import { ClientTaskLocalStorageData, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from '../../custom-types';
 import { calculateColorWithAlpha } from './tools';
 import { Button } from '@mui/material';
+import { downloadDockingResult } from '../../tasks/server-docking-task';
 
 export default class DataTableRow extends React.Component<{ 
     pocket: PocketData, 
@@ -48,6 +49,7 @@ export default class DataTableRow extends React.Component<{
         this.showOnlyClick = this.showOnlyClick.bind(this);
         this.togglePocketVisibility = this.togglePocketVisibility.bind(this);
         this.handleCreateTask = this.handleCreateTask.bind(this);
+        this.handleResultClick = this.handleResultClick.bind(this);
     }
 
     setOpen() {
@@ -91,12 +93,30 @@ export default class DataTableRow extends React.Component<{
         this.props.setTab(2, Number(this.props.pocket.rank));
     }
 
+    handleResultClick(serverTask: ServerTaskLocalStorageData) {
+        switch(serverTask.type) {
+            case ServerTaskType.Docking:
+                downloadDockingResult(serverTask.params, serverTask.responseData.url);
+                break;
+            default:
+                break;
+        }
+    }
+
     render() {
         const pocket = this.props.pocket;
         if (pocket.isVisible === undefined) { //for pockets that load for the first time
             pocket.isVisible = true;
         }
 
+        let serverTasks = localStorage.getItem("serverTasks");
+        if(!serverTasks) serverTasks = "[]";
+        const serverTasksParsed: ServerTaskLocalStorageData[] = JSON.parse(serverTasks);
+
+        let clientTasks = localStorage.getItem("clientTasks");
+        if(!clientTasks) clientTasks = "[]";
+        const clientTasksParsed: ClientTaskLocalStorageData[] = JSON.parse(clientTasks);
+
         return(
             <React.Fragment>
                 <TableRow sx={{ '& > *': { borderBottom: 'unset' } }}>
@@ -165,22 +185,41 @@ export default class DataTableRow extends React.Component<{
                             </button>
                             <Button variant="outlined" onClick={this.handleCreateTask}>Create task</Button>
                         </div>
-                        <Table size="small" aria-label="purchases">
+                        <h4>Tasks</h4>
+                        <Table size="small">
                         <TableHead>
                             <TableRow>
-                            <TableCell>Date</TableCell>
-                            <TableCell>Customer</TableCell>
-                            <TableCell align="right">Amount</TableCell>
-                            <TableCell align="right">Total price ($)</TableCell>
+                            <TableCell>Type</TableCell>
+                            <TableCell>Name</TableCell>
+                            <TableCell>Timestamp</TableCell>
+                            <TableCell>Status/result</TableCell>
                             </TableRow>
                         </TableHead>
                         <TableBody>
-                            <TableRow>
-                                <TableCell component="th" scope="row">1.1.1990</TableCell>
-                                <TableCell>1</TableCell>
-                                <TableCell align="right">10</TableCell>
-                                <TableCell align="right">50</TableCell>
-                            </TableRow>
+                            {clientTasksParsed.map((row: ClientTaskLocalStorageData) => {
+                                if(row.pocket === Number(pocket.rank)) {
+                                    return (
+                                        <TableRow key={row.pocket}>
+                                            <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
+                                            <TableCell>{"-"}</TableCell>
+                                            <TableCell>{"-"}</TableCell>
+                                            <TableCell>{row.data}</TableCell>
+                                        </TableRow>
+                                    )
+                                }
+                            })}
+                            {serverTasksParsed.map((row: ServerTaskLocalStorageData) => {
+                                if(row.pocket === Number(pocket.rank)) {
+                                    return (
+                                        <TableRow key={row.pocket}>
+                                            <TableCell>{ServerTaskTypeDescriptors[row.type]}</TableCell>
+                                            <TableCell>{row.name}</TableCell>
+                                            <TableCell>{row.created}</TableCell>
+                                            <TableCell>{row.status === "successful" ? <span onClick={() => this.handleResultClick(row)} style={{color: "blue", textDecoration: "underline", cursor: "pointer"}}>successful</span> : row.status}</TableCell>
+                                        </TableRow>
+                                    )
+                                }
+                            })}
                         </TableBody>
                         </Table>
                     </Box>
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 0bd8588a..76529abd 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -47,7 +47,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                     const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
 
                     tasks.push({
-                        "pocket": (pocketIndex + 1).toString(),
+                        "pocket": (pocketIndex + 1),
                         "type": ClientTaskType.Volume,
                         "data": task.data
                     });
@@ -70,7 +70,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                     const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
 
                     tasks.push({
-                        "pocket": (pocketIndex + 1).toString(),
+                        "pocket": (pocketIndex + 1),
                         "type": ClientTaskType.DockingTaskCount,
                         "data": task.data
                     });
@@ -128,6 +128,16 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
         setForceUpdate(prevState => prevState + 1);
     }
 
+    const handleResultClick = (serverTask: ServerTaskLocalStorageData) => {
+        switch(serverTask.type) {
+            case ServerTaskType.Docking:
+                downloadDockingResult(serverTask.params, serverTask.responseData.url);
+                break;
+            default:
+                break;
+        }
+    }
+
     let savedTasks = localStorage.getItem("serverTasks");
     if(!savedTasks) savedTasks = "[]";
     const tasksFromLocalStorage: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
@@ -230,7 +240,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                                         <TableCell>{task.name}</TableCell>
                                         <TableCell>{task.created}</TableCell>
                                         <TableCell>{task.pocket}</TableCell>
-                                        <TableCell>{task.status === "successful" ? <span onClick={() => downloadDockingResult(task.params, task.responseData.url)} style={{color: "blue", textDecoration: "underline", cursor: "pointer"}}>successful</span> : task.status}</TableCell>
+                                        <TableCell>{task.status === "successful" ? <span onClick={() => handleResultClick(task)} style={{color: "blue", textDecoration: "underline", cursor: "pointer"}}>successful</span> : task.status}</TableCell>
                                     </TableRow>
                                 )
                             })}

From 57cf4cad21d3a7242b1260debbaf7ff8afa8d2ab Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 16 Sep 2023 23:39:13 +0200
Subject: [PATCH 093/154] Changed visuals for "Create task"

---
 .../client/viewer/components/data-table.tsx   |   2 +-
 .../client/viewer/components/tasks-tab.tsx    | 127 ++++++++++--------
 2 files changed, 72 insertions(+), 57 deletions(-)

diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index bbb4df99..aeb71847 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -120,7 +120,7 @@ export default function EnhancedTable(props: {
   const [orderBy, setOrderBy] = React.useState<keyof PocketData>('rank');
   const [page, setPage] = React.useState(0);
   const [dense, setDense] = React.useState(false);
-  const [rowsPerPage, setRowsPerPage] = React.useState(5);
+  const [rowsPerPage, setRowsPerPage] = React.useState(10);
 
   const handleRequestSort = (
     event: React.MouseEvent<unknown>,
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 76529abd..f6c63dbe 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -151,62 +151,77 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
             <h3>Tasks</h3>
             <div>
                 <h4>Create task</h4>
-                <FormControl sx={{minWidth: 250}}>
-                    <InputLabel>Task type</InputLabel>
-                    <Select
-                        labelId="task"
-                        id="select-task-create-type"
-                        value={task?.id.toString() || ""}
-                        label="Task type"
-                        onChange={handleTaskTypeChange}
-                    >
-                        {tasks.map((task: TaskTypeMenuItem) => <MenuItem value={task.id} key={task.id}>{task.name}</MenuItem>)}
-                    </Select>
-                </FormControl>
-
-                <FormControl sx={{minWidth: 250}}>
-                    <InputLabel>Pocket number</InputLabel>
-                    <Select
-                        labelId="pocket-number"
-                        id="select-pocket-number"
-                        value={pocketNumber.toString()}
-                        label="Pocket number"
-                        onChange={handlePocketNumberChange}
-                    >
-                        {props.pockets.map((pocket: PocketData) => <MenuItem value={pocket.rank} key={pocket.rank}>{pocket.rank}</MenuItem>)}
-                    </Select>
-                </FormControl>
-
-                {task?.type === TaskType.Server &&
-                <div>
-                    <FormControl sx={{minWidth: 250}}>
-                        <TextField
-                            label="Enter task parameters"
-                            multiline
-                            maxRows={8}
-                            variant="standard"
-                            sx={{border: "1px solid #000000"}}
-                            value={parameters}
-                            onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
-                                setParameters(event.target.value);
-                            }}
-                        />
-                    </FormControl>
-
-                    <FormControl sx={{minWidth: 250}}>
-                        <TextField
-                            label="Enter task name"
-                            variant="standard"
-                            sx={{border: "1px solid #000000"}}
-                            value={name}
-                            onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
-                                setName(event.target.value);
-                            }}
-                        />
-                    </FormControl>
-                </div>}
-
-                <Button variant="contained" sx={{marginTop: "1rem"}} onClick={handleSubmitButton}>Create task</Button>
+                <table>
+                    <tbody>
+                        <tr>
+                            <td>
+                            <FormControl sx={{minWidth: "15rem", margin: "0.5rem"}}>
+                                <InputLabel>Task type</InputLabel>
+                                <Select
+                                    labelId="task"
+                                    id="select-task-create-type"
+                                    value={task?.id.toString() || ""}
+                                    label="Task type"
+                                    onChange={handleTaskTypeChange}
+                                >
+                                    {tasks.map((task: TaskTypeMenuItem) => <MenuItem value={task.id} key={task.id}>{task.name}</MenuItem>)}
+                                </Select>
+                            </FormControl>
+                            </td>
+                            <td>
+                            <FormControl sx={{minWidth: "15rem", margin: "0.5rem"}}>
+                                <InputLabel>Pocket number</InputLabel>
+                                <Select
+                                    labelId="pocket-number"
+                                    id="select-pocket-number"
+                                    value={pocketNumber.toString()}
+                                    label="Pocket number"
+                                    onChange={handlePocketNumberChange}
+                                >
+                                    {props.pockets.map((pocket: PocketData) => <MenuItem value={pocket.rank} key={pocket.rank}>{pocket.rank}</MenuItem>)}
+                                </Select>
+                            </FormControl>
+                            </td>
+                        </tr>
+
+                        {task?.type === TaskType.Server &&
+                        <tr>
+                            <td>
+                                <FormControl sx={{minWidth: "15rem", margin: "0.5rem"}}>
+                                    <TextField
+                                        label="Enter task parameters"
+                                        multiline
+                                        maxRows={8}
+                                        variant="standard"
+                                        value={parameters}
+                                        onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
+                                            setParameters(event.target.value);
+                                        }}
+                                    />
+                                </FormControl>
+                            </td>
+                            <td>
+                                <FormControl sx={{minWidth: "15rem", margin: "0.5rem"}}>
+                                    <TextField
+                                        label="Enter task name"
+                                        variant="standard"
+                                        value={name}
+                                        onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
+                                            setName(event.target.value);
+                                        }}
+                                    />
+                                </FormControl>
+                            </td>
+                        </tr>}
+
+                        <tr>
+                            <td></td>
+                            <td>
+                                <Button variant="contained" sx={{marginTop: "1rem", margin: "0.5rem"}} onClick={handleSubmitButton}>Create task</Button>
+                            </td>
+                        </tr>
+                    </tbody>
+                </table>
             </div>
             <div>
                 <h4>Finished tasks</h4>

From 161430adef9286b8e025c70ae6648d8f01356fc3 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 16 Sep 2023 23:46:15 +0200
Subject: [PATCH 094/154] Removed old components

---
 frontend/client/custom-types.ts               |   1 -
 frontend/client/tasks/client-atoms-volume.tsx |  13 --
 .../client/tasks/client-get-docking-tasks.tsx |  13 --
 frontend/client/tasks/server-docking-task.tsx |  89 --------
 frontend/client/viewer/application.tsx        |  67 ------
 .../viewer/components/draggable-dialog.tsx    |  97 ---------
 .../viewer/components/pocket-client-task.tsx  |  74 -------
 .../viewer/components/pocket-details.tsx      |  47 ----
 .../components/pocket-dialog-details.tsx      |  64 ------
 .../client/viewer/components/pocket-list.css  |  57 -----
 .../client/viewer/components/pocket-list.tsx  |  63 ------
 .../viewer/components/pocket-property.tsx     |  24 ---
 .../components/pocket-running-tasks.tsx       |  68 ------
 .../pocket-server-parametrized-task.tsx       | 134 ------------
 frontend/client/viewer/components/pocket.tsx  | 201 ------------------
 .../components/structure-information.tsx      |  62 ------
 .../client/viewer/components/task-list.tsx    |  82 -------
 .../client/viewer/components/tool-box.css     |   5 -
 .../client/viewer/components/tool-box.tsx     | 178 ----------------
 19 files changed, 1339 deletions(-)
 delete mode 100644 frontend/client/viewer/components/draggable-dialog.tsx
 delete mode 100644 frontend/client/viewer/components/pocket-client-task.tsx
 delete mode 100644 frontend/client/viewer/components/pocket-details.tsx
 delete mode 100644 frontend/client/viewer/components/pocket-dialog-details.tsx
 delete mode 100644 frontend/client/viewer/components/pocket-list.css
 delete mode 100644 frontend/client/viewer/components/pocket-list.tsx
 delete mode 100644 frontend/client/viewer/components/pocket-property.tsx
 delete mode 100644 frontend/client/viewer/components/pocket-running-tasks.tsx
 delete mode 100644 frontend/client/viewer/components/pocket-server-parametrized-task.tsx
 delete mode 100644 frontend/client/viewer/components/pocket.tsx
 delete mode 100644 frontend/client/viewer/components/structure-information.tsx
 delete mode 100644 frontend/client/viewer/components/task-list.tsx
 delete mode 100644 frontend/client/viewer/components/tool-box.css
 delete mode 100644 frontend/client/viewer/components/tool-box.tsx

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 3a120e6c..a427814e 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -159,7 +159,6 @@ export interface ReactApplicationState {
     polymerColor: PolymerColorType,
     isShowOnlyPredicted: boolean,
     pluginRcsb: RcsbFv | undefined,
-    serverTasks: ServerTask[],
     numUpdated: number,
     tabIndex: number,
     initialPocket: number
diff --git a/frontend/client/tasks/client-atoms-volume.tsx b/frontend/client/tasks/client-atoms-volume.tsx
index defc48af..62251eca 100644
--- a/frontend/client/tasks/client-atoms-volume.tsx
+++ b/frontend/client/tasks/client-atoms-volume.tsx
@@ -1,5 +1,3 @@
-import React from "react";
-
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { PocketData, ClientTask, ClientTaskType, Point3D } from "../custom-types";
 import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
@@ -68,14 +66,3 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
 
     return data;
 }
-
-/**
- * Renders the final data of this task as a JSX element.
- * @param data Data to render
- * @returns JSX element
- */
-export function renderOnTaskVolumeCompleted(data: ClientTask) {
-    return (
-        <span style={{float: "right", marginLeft: "1rem"}}>{data.data}</span>
-    );
-}
\ No newline at end of file
diff --git a/frontend/client/tasks/client-get-docking-tasks.tsx b/frontend/client/tasks/client-get-docking-tasks.tsx
index 5e7ea712..75be0183 100644
--- a/frontend/client/tasks/client-get-docking-tasks.tsx
+++ b/frontend/client/tasks/client-get-docking-tasks.tsx
@@ -1,5 +1,3 @@
-import React from "react";
-
 import { ClientTask, ClientTaskType, PocketData, ServerTaskInfo } from "../custom-types";
 import { PredictionInfo } from "../prankweb-api";
 
@@ -34,14 +32,3 @@ export async function getDockingTaskCount(prediction: PredictionInfo, pocket: Po
         "type": ClientTaskType.DockingTaskCount
     }
 }
-
-/**
- * Renders the final data of this task as a JSX element.
- * @param data Data to render
- * @returns JSX element
- */
-export function renderOnTaskDockingTasksCountCompleted(data: ClientTask) {
-    return (
-        <span style={{float: "right", marginLeft: "1rem"}}>{data.data}</span>
-    );
-}
\ No newline at end of file
diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index 03c882b2..7e25c551 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -1,11 +1,7 @@
-import React from "react";
-import { Button } from '@mui/material';
-
 import { PredictionInfo } from "../prankweb-api";
 import { PocketData, ServerTaskType, Point3D } from "../custom-types";
 import { ServerTask } from "../custom-types";
 
-import PocketProperty from "../viewer/components/pocket-property";
 import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 
@@ -72,36 +68,6 @@ export async function computeDockingTaskOnBackend(prediction: PredictionInfo, po
         return;
     }
 
-    /*
-    let matchingTasks = (serverTasks.filter((e: ServerTaskData) => e.type === ServerTaskType.Docking && e.data.initialData.hash === hash && e.data.initialData.pocket === pocket.rank));
-
-    //check if the task is finished
-    if(matchingTasks.length !== 0) {
-        if(matchingTasks[0].data.status === "successful") {
-            const data = await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/public/result.json`, {
-                method: 'POST',
-                headers: {
-                    'Accept': 'application/json',
-                    'Content-Type': 'application/json'
-                },
-                body: JSON.stringify({
-                    "hash": hash,
-                }
-            )}).then(res => res.json()).catch(err => console.log(err));
-            if(!data) {
-                return;
-            }
-        
-            matchingTasks[0].data.responseData = data;
-            return {
-                "data": matchingTasks[0].data,
-                "type": ServerTaskType.Docking
-            };
-        }
-        return;
-    }
-    */
-
     const box = computeBoundingBox(plugin, pocket);
 
     await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/post`, {
@@ -124,61 +90,6 @@ export async function computeDockingTaskOnBackend(prediction: PredictionInfo, po
     return;
 }
 
-/**
- * Returns a JSX element that renders the final data of this task.
- * @param responseData Response data received from the backend (i.e. the result of the task)
- * @param pocket Pocket data
- * @returns JSX element
- */
-export function renderOnServerDockingTaskCompleted(taskData: ServerTask, pocket: PocketData, hash: string) {
-    let shorterHash = hash;
-    if(hash.length > 15) {
-        shorterHash = hash.substring(0, 15) + "...";
-    }
-    return (
-        <PocketProperty inDialog={true} title={"Docking task (" + shorterHash + ")"} data={
-            //there should be only one result
-            taskData.data.responseData.map((e: any) =>
-                <Button variant="contained" color="success" size="small" onClick={() => downloadDockingResult(hash, e.url)}>
-                    Result
-                </Button>
-            )
-        }/>
-    );
-}
-
-/**
- * Returns a JSX element that renders the visuals when the task is running.
- * @param pocket Pocket data
- * @param hash Task identifier (hash)
- * @returns JSX element
- */
-export function renderOnServerDockingTaskRunning(pocket: PocketData, hash: string) {
-    let shorterHash = hash;
-    if(hash.length > 15) {
-        shorterHash = hash.substring(0, 15) + "...";
-    }
-    return (
-        <PocketProperty inDialog={true} title={"Docking task (" + shorterHash + ")"} data={"running"}/>
-    );
-}
-
-/**
- * Returns a JSX element that renders the visuals when the task failed.
- * @param pocket Pocket data
- * @param hash Task identifier (hash)
- * @returns JSX element
-*/
-export function renderOnServerDockingTaskFailed(pocket: PocketData, hash: string) {
-    let shorterHash = hash;
-    if(hash.length > 15) {
-        shorterHash = hash.substring(0, 15) + "...";
-    }
-    return (
-        <PocketProperty inDialog={true} title={"Docking task (" + shorterHash + ")"} data={"failed"}/>
-    );
-}
-
 /**
  * Returns a hash that identifies this task, in this case directly the user input.
  * @param prediction Prediction info
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 75ff1ccb..464e0eef 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -4,10 +4,6 @@ import { createRoot } from 'react-dom/client';
 import "./application.css";
 import { PredictionInfo, getApiDownloadUrl } from "../prankweb-api";
 
-import { StructureInformation } from "./components/structure-information";
-import ToolBox from "./components/tool-box";
-import PocketList from "./components/pocket-list";
-import TaskList from "./components/task-list";
 import { VisualizationToolBox } from "./components/visualization-tool-box";
 import BasicTabs from "./components/pocket-tabs";
 
@@ -80,7 +76,6 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     "polymerColor": this.props.polymerColor,
     "isShowOnlyPredicted": false,
     "pluginRcsb": {} as RcsbFv,
-    "serverTasks": [], // contains the list of server tasks requested by the user in this session
     "numUpdated": 0,
     "tabIndex": 0,
     "initialPocket": 1
@@ -297,29 +292,6 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
         }
       }
       });
-
-      /*
-      //append the new tasks to the existing ones
-      console.log(this.state.serverTasks);
-      let newTasks: ServerTaskData[] = this.state.serverTasks;
-      taskStatusJSON["tasks"].forEach((task: ServerTaskDataContents) => {
-        if(!newTasks.find((t: ServerTaskData) => t.data.id === task.id)) {
-          newTasks.push({
-            "type": ServerTaskType.Docking,
-            "pocket": task.initialData.pocket,
-            "data": task
-          });
-        }
-        else if (newTasks.find((t: ServerTaskData) => t.data.status !== task.status)) {
-          //update the status
-          const index = newTasks.findIndex((t: ServerTaskData) => t.data.id === task.id);
-          let formerResponseData = newTasks[index].data.responseData;
-          task.responseData = formerResponseData;
-          newTasks[index].data = task;
-        }
-      });
-      this.setState({serverTasks: newTasks});
-      */
     }
     //poll again after 7 seconds
     setTimeout(() => this.getTaskList(), 7000);
@@ -346,22 +318,6 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       const isPredicted = predictionInfo.metadata["predictedStructure"] === true;
       return (
         <div>
-          {/*
-          <ToolBox
-            predictionData={this.state.data}
-            downloadUrl={getApiDownloadUrl(predictionInfo)}
-            downloadAs={downloadAs}
-            polymerView={this.state.polymerView}
-            pocketsView={this.state.pocketsView}
-            polymerColor={this.state.polymerColor}
-            onPolymerViewChange={this.onPolymerViewChange}
-            onPocketsViewChange={this.onPocketsViewChange}
-            onPolymerColorChange={this.onPolymerColorChange}
-            isPredicted={isPredicted}
-            isShowOnlyPredicted={this.state.isShowOnlyPredicted}
-            onShowConfidentChange={this.onShowConfidentChange}
-          />
-      */}
           <BasicTabs 
             pockets={this.state.data.pockets}
             predictionInfo={this.props.predictionInfo}
@@ -375,29 +331,6 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             setTab={this.changeTab}
             initialPocket={this.state.initialPocket}
           />
-          {
-            /*
-            <StructureInformation
-              metadata={predictionInfo.metadata}
-              database={predictionInfo.database}
-            />
-            */
-          }
-          {
-            /*
-            <PocketList 
-              data={this.state.data}
-              showAll={this.onShowAllPockets}
-              setPocketVisibility={this.onSetPocketVisibility}
-              showOnlyPocket={this.onShowOnlyPocket}
-              focusPocket={this.onFocusPocket}
-              highlightPocket={this.onHighlightPocket}
-              plugin={this.props.molstarPlugin}
-              prediction={this.props.predictionInfo}
-              serverTasks={this.state.serverTasks}
-            />
-            */
-          }
         </div>
       );
     }
diff --git a/frontend/client/viewer/components/draggable-dialog.tsx b/frontend/client/viewer/components/draggable-dialog.tsx
deleted file mode 100644
index 1ca56924..00000000
--- a/frontend/client/viewer/components/draggable-dialog.tsx
+++ /dev/null
@@ -1,97 +0,0 @@
-import * as React from 'react';
-import Button from '@mui/material/Button';
-import Dialog from '@mui/material/Dialog';
-import DialogActions from '@mui/material/DialogActions';
-import DialogContent from '@mui/material/DialogContent';
-import DialogContentText from '@mui/material/DialogContentText';
-import DialogTitle from '@mui/material/DialogTitle';
-import Paper, { PaperProps } from '@mui/material/Paper';
-import Draggable from 'react-draggable';
-import { PocketData, ServerTask } from "../../custom-types";
-import PocketDetails from "./pocket-details";
-import { PluginUIContext } from 'molstar/lib/mol-plugin-ui/context';
-import { PredictionInfo } from '../../prankweb-api';
-
-function PaperComponent(props: PaperProps) {
-  return (<Paper {...props} style={{ margin: 0, maxHeight: '100%' }} />
-  );
-}
-
-/**
- * This component is a draggable dialog that shows the details of a pocket.
- * Is intended to work on desktops.
- * User may interact with the elements around the dialog.
- */
-export default class DraggableDialog extends React.Component<{
-  pocket: PocketData,
-  plugin: PluginUIContext,
-  prediction: PredictionInfo,
-  pocketTextColor: string,
-  pocketHeaderColor: string,
-  serverTasks: ServerTask[]
-}, {
-  visible: boolean
-}> {
-
-  state = {
-    visible: false,
-  };
-
-  constructor(props: any) {
-    super(props);
-    this.toggleDetailsVisibility = this.toggleDetailsVisibility.bind(this);
-  }
-
-  toggleDetailsVisibility(event: any, reason: any) {
-    if (reason && reason == "backdropClick") return;
-    this.setState({ "visible": !this.state.visible });
-  }
-
-  //code inspired by
-  //https://stackoverflow.com/questions/61335587/how-can-material-uis-dialog-allow-interaction-behind-the-dialog/65925039#65925039
-
-  render() {
-    return (
-      <div>
-        <button
-          type="button"
-          title="Show details"
-          className="btn btn-outline-secondary btnIcon"
-          onClick={(e) => this.toggleDetailsVisibility(e, "btnClick")}
-        >
-          <i className="bi bi-info-circle" style={{"width": "1em"}}></i>
-        </button>
-        <Draggable
-          handle={'[class*="MuiDialog-root"]'}
-          cancel={'[class*="MuiDialogContent-root"]'}>
-          <Dialog
-            open={this.state.visible}
-            disableEnforceFocus // Allows other things to take focus
-            hideBackdrop        // Hides the shaded backdrop
-            onClose={this.toggleDetailsVisibility}
-            PaperComponent={PaperComponent}
-            componentsProps={{ backdrop: { style: { backgroundColor: "transparent" } } }}
-            style={{
-              top: '30%',
-              left: '30%',
-              height: 'fit-content',  // Ensures that the dialog is 
-              width: 'fit-content',   // exactly the same size as its contents
-            }}
-          >
-            <DialogTitle style={{ cursor: 'move', color: this.props.pocketTextColor, backgroundColor: this.props.pocketHeaderColor }} id="draggable-dialog-title">
-              Pocket {this.props.pocket.rank}
-            </DialogTitle>
-            <DialogContent>
-              <DialogContentText component={'div'}>
-                <PocketDetails pocket={this.props.pocket} inDialog={true} plugin={this.props.plugin} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>
-              </DialogContentText>
-            </DialogContent>
-            <DialogActions>
-              <Button autoFocus onClick={event => this.toggleDetailsVisibility(event, 'btnClick')}>Close</Button>
-            </DialogActions>
-          </Dialog>
-        </Draggable>
-      </div>
-    );
-  }
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-client-task.tsx b/frontend/client/viewer/components/pocket-client-task.tsx
deleted file mode 100644
index f3012201..00000000
--- a/frontend/client/viewer/components/pocket-client-task.tsx
+++ /dev/null
@@ -1,74 +0,0 @@
-import React from "react";
-import { LoadingButton } from '@mui/lab';
-
-import { ClientTask, ClientTaskType, PocketData } from '../../custom-types';
-import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
-import { PredictionInfo } from "../../prankweb-api";
-
-/**
- * This component represents a task that is computed on the client side.
- * We do not expect any parameters to be passed to the task.
- * On completion, the task returns a promise with a JSON object
- * that is rendered by the renderOnComplete function.
- */
-export default class PocketClientTask extends React.Component
-    <{
-        title: string,
-        inDialog: boolean, // not needed now. but in other cases the implementation could be potentially different.
-        pocket: PocketData,
-        plugin: PluginUIContext,
-        taskType: ClientTaskType,
-        prediction: PredictionInfo,
-        compute: () => Promise<ClientTask>,                 //the computation that returns a promise with the data to be rendered
-        renderOnComplete: (data: ClientTask) => JSX.Element //called when the computation is complete
-    }, {
-        taskData: ClientTask | undefined,
-        computed: boolean,
-        loading: boolean
-    }> {
-
-    constructor(props: any) {
-        super(props);
-        this.handleClick = this.handleClick.bind(this);
-        this.clickCompute = this.clickCompute.bind(this);
-        this.state = {loading: false, computed: false, taskData: undefined};
-    }
-
-
-    async clickCompute() {
-        const json = await this.props.compute();
-        this.setState({loading: false, computed: true, taskData: json});
-    }
-
-    async handleClick() {
-        if(this.state.computed) {
-            return;
-        }
-        this.setState({loading: true});
-        await this.clickCompute();
-    }
-
-    render() {
-        return (
-            <div style={{margin: "0.5rem"}}>
-                <strong>{this.props.title}:</strong>
-                {
-                    !this.state.computed &&
-                    <LoadingButton
-                        size="small"
-                        onClick={this.handleClick}
-                        loading={this.state.loading}
-                        variant="contained"
-                        style={{float: "right", marginLeft: "1rem"}}
-                    >
-                        {!this.state.computed && "Compute"}
-                        {this.state.computed && "Computed"}
-                    </LoadingButton>
-                }
-                {
-                    this.state.computed && this.props.renderOnComplete(this.state.taskData!)
-                }
-            </div>
-        );
-    }
-}
diff --git a/frontend/client/viewer/components/pocket-details.tsx b/frontend/client/viewer/components/pocket-details.tsx
deleted file mode 100644
index 5a12c6b6..00000000
--- a/frontend/client/viewer/components/pocket-details.tsx
+++ /dev/null
@@ -1,47 +0,0 @@
-import React from "react";
-import { PocketData, ServerTask } from "../../custom-types";
-import PocketProperty from "./pocket-property";
-import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
-import { PredictionInfo } from "../../prankweb-api";
-import PocketDialogDetails from "./pocket-dialog-details";
-
-/**
- * This component displays the details of a pocket.
- * The interface is common for both the dialog and the card
- * with the dialog having more details including tasks.
- */
-export default class PocketDetails extends React.Component
-    <{
-        pocket: PocketData,
-        inDialog: boolean,
-        plugin: PluginUIContext,
-        prediction: PredictionInfo
-        serverTasks: ServerTask[]
-    }, {}> {
-
-    constructor(props: any) {
-        super(props);
-        this.checkNumberIsZeroOrUndefined = this.checkNumberIsZeroOrUndefined.bind(this);
-    }
-
-    checkNumberIsZeroOrUndefined(data: number | undefined) {
-        //here double equal sign is used intentionally
-        if(data == undefined || data == 0) return false;
-        return true;
-    }
-
-    render() {
-        const pocket = this.props.pocket;
-        return (
-            <div className={this.props.inDialog ? "" : "card-body"}>
-                <PocketProperty inDialog={this.props.inDialog} title="Pocket rank" data={pocket.rank}/>
-                <PocketProperty inDialog={this.props.inDialog} title="Pocket score" data={pocket.score}/>
-                <PocketProperty inDialog={this.props.inDialog} title="Probability score" data={pocket.probability || "N/A"}/>
-                <PocketProperty inDialog={this.props.inDialog} title="AA count" data={pocket.residues.length}/>
-                {this.checkNumberIsZeroOrUndefined(pocket.avgConservation) && <PocketProperty inDialog={this.props.inDialog} title="Conservation" data={pocket.avgConservation!}/>}
-                {this.checkNumberIsZeroOrUndefined(pocket.avgAlphaFold) && <PocketProperty inDialog={this.props.inDialog} title="AlphaFold avg" data={pocket.avgAlphaFold!}/>}
-                {this.props.inDialog && <PocketDialogDetails pocket={pocket} inDialog={this.props.inDialog} plugin={this.props.plugin} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>}
-           </div>
-        );
-    }
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-dialog-details.tsx b/frontend/client/viewer/components/pocket-dialog-details.tsx
deleted file mode 100644
index a735e7ad..00000000
--- a/frontend/client/viewer/components/pocket-dialog-details.tsx
+++ /dev/null
@@ -1,64 +0,0 @@
-import React from "react";
-
-import PocketProperty from "./pocket-property";
-import PocketClientTask from "./pocket-client-task";
-import PocketServerParametrizedTask from "./pocket-server-parametrized-task";
-import PocketRunningTasks from "./pocket-running-tasks";
-
-import { computePocketVolume, renderOnTaskVolumeCompleted } from "../../tasks/client-atoms-volume";
-import { getDockingTaskCount, renderOnTaskDockingTasksCountCompleted } from "../../tasks/client-get-docking-tasks";
-
-import { PocketData, ServerTask, ClientTaskType, ServerTaskType } from "../../custom-types";
-import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
-import { PredictionInfo } from "../../prankweb-api";
-import { computeDockingTaskOnBackend, dockingHash, renderOnServerDockingTaskCompleted } from "../../tasks/server-docking-task";
-
-/**
- * This component displays further details of a pocket
- * when the pocket is displayed in a dialog.
- * It includes tasks that can be run on the pocket.
- */
-export default class PocketDialogDetails extends React.Component
-    <{
-        pocket: PocketData,
-        inDialog: boolean,
-        plugin: PluginUIContext,
-        prediction: PredictionInfo
-        serverTasks: ServerTask[]
-    }, {
-        serverTasks: ServerTask[]
-    }> {
-
-    constructor(props: any) {
-        super(props);
-        this.state = {serverTasks: this.props.serverTasks};
-    }
-
-    /**
-     * Forces the component to update when the serverTasks prop changes.
-     * This is needed because the serverTasks prop is updated by a parent component
-     * (Application component).
-     * @param prevProps Previous props
-     */
-    componentDidUpdate(prevProps: any) {
-        if(prevProps.serverTasks !== this.props.serverTasks){
-            this.setState({
-                serverTasks: this.props.serverTasks
-            });
-        }
-    }
-
-    render() {
-        return (
-            <div>
-                <PocketProperty inDialog={this.props.inDialog} title="Residues" data={this.props.pocket.residues.join(", ")}/>
-                <PocketClientTask inDialog={this.props.inDialog} title="Total atoms volume (Å^3)" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.Volume} prediction={this.props.prediction} compute={() => computePocketVolume(this.props.plugin, this.props.pocket)} renderOnComplete={renderOnTaskVolumeCompleted} />
-                <PocketClientTask inDialog={this.props.inDialog} title="Total docking tasks" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ClientTaskType.DockingTaskCount} prediction={this.props.prediction} compute={() => getDockingTaskCount(this.props.prediction, this.props.pocket)} renderOnComplete={renderOnTaskDockingTasksCountCompleted}/>
-                <PocketServerParametrizedTask inDialog={this.props.inDialog} title="Docking task" pocket={this.props.pocket} plugin={this.props.plugin} taskType={ServerTaskType.Docking} prediction={this.props.prediction} serverTasks={this.props.serverTasks}
-                    modalDescription={"Enter the molecule for docking in pocket " + this.props.pocket.rank + " (in SMILES format)"} compute={(hash) => computeDockingTaskOnBackend(this.props.prediction, this.props.pocket, hash, this.props.serverTasks, this.props.plugin)} 
-                    renderOnComplete={(data, hash) => renderOnServerDockingTaskCompleted(data, this.props.pocket, hash)} hashMethod={(prediction, pocket, formData) => dockingHash(prediction, pocket, formData)}/>
-                <PocketRunningTasks inDialog={this.props.inDialog} serverTasks={this.state.serverTasks} pocket={this.props.pocket}/>
-            </div>
-        );
-    }
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-list.css b/frontend/client/viewer/components/pocket-list.css
deleted file mode 100644
index 533eac5a..00000000
--- a/frontend/client/viewer/components/pocket-list.css
+++ /dev/null
@@ -1,57 +0,0 @@
-.pockets {
-    font-size: 80%;
-    line-height: 1em;
-}
-
-@media (max-width: 768px) {
-    .pockets {
-        padding-bottom: 1em;
-    }
-}
-
-.pockets .btn-show-pockets {
-    padding: 0 0.3rem;
-    font-size: 70%;
-}
-
-.pockets .pocket {
-    margin: 1em 0;
-    border-width: 0.2em;
-}
-
-.card-title {
-    display: inline-block;
-    vertical-align: middle;
-}
-
-.pocket .card-header button:first-of-type {
-    display: inline-block;
-    vertical-align: middle;
-    line-height: normal;
-}
-
-.pocket button {
-    line-height: 0.8em;
-    padding: 0.25rem 0.5rem;
-    margin: auto;
-    display: inherit;
-}
-
-.pocket .card-body {
-    padding: 0.5rem 0.5rem 0 0.5rem;
-}
-
-.pocket-properties {
-    display: flex;
-    flex-wrap: wrap;
-    margin-bottom: 0;
-}
-
-.pocket-properties dt {
-    width: 50%;
-}
-
-.pocket-properties dd {
-    width: 50%;
-    text-align: right;
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-list.tsx b/frontend/client/viewer/components/pocket-list.tsx
deleted file mode 100644
index 402b589b..00000000
--- a/frontend/client/viewer/components/pocket-list.tsx
+++ /dev/null
@@ -1,63 +0,0 @@
-import React from "react";
-import { PredictionData, ServerTask } from "../../custom-types";
-import Pocket from "./pocket";
-
-import "./pocket-list.css";
-import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
-import { PredictionInfo } from "../../prankweb-api";
-
-/**
- * This component displays the list of pockets.
- * For each pocket, it displays a card with the pocket details.
- */
-export default class PocketList extends React.Component
-  <{
-    data: PredictionData,
-    showAll: () => void,
-    setPocketVisibility: (index: number, isVisible: boolean) => void,
-    showOnlyPocket: (index: number) => void,
-    focusPocket: (index: number) => void,
-    highlightPocket: (index: number, isHighlighted: boolean) => void,
-    plugin: PluginUIContext,
-    prediction: PredictionInfo,
-    serverTasks: ServerTask[]
-  }, {}> {
-
-  render() {
-    if (this.props.data.pockets.length === 0) {
-      return (
-        <div className="pockets">
-          <h3 className="text-center">No pockets found</h3>
-        </div>
-      );
-    }
-    return (
-      <div className="pockets">
-        <h3 className="text-center">
-          Pockets &nbsp;
-          <button
-            type="button"
-            className="btn btn-outline-secondary btn-show-pockets"
-            title="Show all pockets."
-            onClick={this.props.showAll}
-          >
-          <i className="bi bi-eye" style={{"width": "1em"}}></i>
-          </button>
-        </h3>
-        {this.props.data.pockets.map((item, index) => (
-          <Pocket
-            key={index}
-            pocket={item}
-            index={index}
-            setPocketVisibility={this.props.setPocketVisibility}
-            showOnlyPocket={this.props.showOnlyPocket}
-            focusPocket={this.props.focusPocket}
-            highlightPocket={this.props.highlightPocket}
-            plugin={this.props.plugin}
-            prediction={this.props.prediction}
-            serverTasks={this.props.serverTasks}
-          />
-        ))}
-      </div>);
-  }
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-property.tsx b/frontend/client/viewer/components/pocket-property.tsx
deleted file mode 100644
index a7478964..00000000
--- a/frontend/client/viewer/components/pocket-property.tsx
+++ /dev/null
@@ -1,24 +0,0 @@
-import React from "react";
-
-/**
- * This component displays a single property of a pocket.
- */
-export default class PocketProperty extends React.Component
-    <{
-        title: string,
-        data: string | number,
-        inDialog: boolean // not needed now. but in other cases the implementation could be potentially different.
-    }, {}> {
-
-    constructor(props: any) {
-        super(props);
-    }
-
-    render() {
-        return (
-            <div style={{margin: "0.5rem"}}>
-                <strong>{this.props.title}:</strong> <span style={{float: "right", marginLeft: "1rem"}}>{this.props.data}</span>
-            </div>
-        );
-    }
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-running-tasks.tsx b/frontend/client/viewer/components/pocket-running-tasks.tsx
deleted file mode 100644
index 60293b8e..00000000
--- a/frontend/client/viewer/components/pocket-running-tasks.tsx
+++ /dev/null
@@ -1,68 +0,0 @@
-import React from "react";
-import { PocketData, ServerTask, ServerTaskType } from "../../custom-types";
-import PocketProperty from "./pocket-property";
-import { renderOnServerDockingTaskCompleted, renderOnServerDockingTaskFailed, renderOnServerDockingTaskRunning } from "../../tasks/server-docking-task";
-
-/**
- * This component displays the list of finished or incomplete tasks for a pocket.
- */
-export default class PocketRunningTasks extends React.Component
-    <{
-        pocket: PocketData,
-        inDialog: boolean,
-        serverTasks: ServerTask[]
-    }, {}> {
-
-    constructor(props: any) {
-        super(props);
-        this.defaultImplementation = this.defaultImplementation.bind(this);
-    }
-
-    defaultImplementation(serverTask: ServerTask, index: number) {
-        return <PocketProperty key={index} inDialog={this.props.inDialog} title={"Backend task (" + serverTask.type + ")"} data={"completed"}/>
-    }
-
-    render() {
-        type MethodMap = {
-            [key in ServerTaskType]: (e: ServerTask) => JSX.Element;
-        }
-
-        const completedMethods: MethodMap = {
-            [ServerTaskType.Docking]: (e: ServerTask) => renderOnServerDockingTaskCompleted(e, this.props.pocket, e.data.initialData.hash)
-        }
-
-        const runningMethods: MethodMap = {
-            [ServerTaskType.Docking]: (e: ServerTask) => renderOnServerDockingTaskRunning(this.props.pocket, e.data.initialData.hash)
-        }
-
-        const failedMethods: MethodMap = {
-            [ServerTaskType.Docking]: (e: ServerTask) => renderOnServerDockingTaskFailed(this.props.pocket, e.data.initialData.hash)
-        }
-
-        return (
-            <div style={{"display": "inline"}}>
-                {this.props.inDialog && this.props.serverTasks.map((e: ServerTask, index) => {
-                    //finished task in this session
-                    if(e.data.responseData && e.data.initialData.pocket === this.props.pocket.rank && e.data.status === "successful") {
-                        return completedMethods[e.type](e);
-                    }
-                    //queued, running, incomplete task
-                    else if (e.data.initialData.pocket === this.props.pocket.rank && e.data.status === "queued" || e.data.status === "running") {
-                        return runningMethods[e.type](e);
-                    }
-                    //failed task
-                    else if (e.data.initialData.pocket === this.props.pocket.rank && e.data.status === "failed") {
-                        const date = Date.parse(e.data.lastChange);
-                        const now = Date.now();
-                        //if the task failed in the last 60 minutes, we display it, otherwise we ignore it
-                        if(now - date < 60 * 60 * 1000) {
-                            return failedMethods[e.type](e);
-                        }
-                    }
-                    //NOT rendering tasks that are not related to this pocket
-                    //and tasks not completed in this session (apart from failed/running tasks)
-                })}
-           </div>
-        );
-    }
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx b/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
deleted file mode 100644
index 39aa0c0d..00000000
--- a/frontend/client/viewer/components/pocket-server-parametrized-task.tsx
+++ /dev/null
@@ -1,134 +0,0 @@
-import React from "react";
-import { LoadingButton } from '@mui/lab';
-import { Modal, Box, Typography, TextField } from "@mui/material";
-import { PocketData, ServerTask, ServerTaskType } from '../../custom-types';
-import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
-import { PredictionInfo } from "../../prankweb-api";
-
-/**
- * This component displays and handles a task that is meant to be run on the server-side.
- * It is parametrized by a hash (string) that is used to identify the task which is computed
- * after an user input.
- * It is expected that the compute and renderOnComplete functions are provided by an additional
- * file that contains the logic for the specific task.
- */
-export default class PocketServerParametrizedTask extends React.Component
-    <{
-        title: string,
-        inDialog: boolean,
-        pocket: PocketData,
-        plugin: PluginUIContext,
-        taskType: ServerTaskType,
-        prediction: PredictionInfo,
-        serverTasks: ServerTask[],
-        modalDescription: string,
-        compute: (hash: string) => Promise<any>
-        renderOnComplete: (responseData: ServerTask, hash: string) => JSX.Element
-        hashMethod: (prediction: PredictionInfo, pocket: PocketData, formData: string) => string
-    }, {
-        taskData: ServerTask | undefined,
-        computed: boolean,
-        loading: boolean,
-        modalOpen: boolean,
-        formData: string,
-        hash: string
-    }> {
-
-    constructor(props: any) {
-        super(props);
-        this.handleFormClick = this.handleFormClick.bind(this);
-        this.clickCompute = this.clickCompute.bind(this);
-        this.handleModalClick = this.handleModalClick.bind(this);
-        this.state = {loading: false, computed: false, taskData: undefined, modalOpen: false, formData: "", hash: ""};
-    }
-
-    async clickCompute() {
-        if(this.state.hash === "") {
-            const hash = this.props.hashMethod(this.props.prediction, this.props.pocket, this.state.formData);
-            this.setState({hash: hash});
-        }
-
-        const data = await this.props.compute(this.state.hash);
-        if(!data) {
-            setTimeout(() => this.clickCompute(), 1000);
-        }
-        if(data) {
-            this.setState({loading: false, computed: true, taskData: data});
-        }
-    }
-
-    async handleFormClick() {
-        if(this.state.computed) {
-            return;
-        }
-        this.setState({loading: true});
-        await this.clickCompute();
-    }
-
-    handleModalClick() {
-        this.setState({modalOpen: !this.state.modalOpen});
-    }
-
-    // currently after clicking the compute button, a modal is shown for the user to input the task parameters
-    render() {
-        let shortHash = this.state.hash;
-        if(this.state.hash.length > 15) {
-            shortHash = this.state.hash.substring(0, 15) + "...";
-        }
-        return (
-            <div>
-                {
-                    !this.state.computed &&
-                    <div style={{margin: "0.5rem"}}>
-                        <strong>{
-                            this.props.title + ((this.state.hash === "") ? "" : " (" + shortHash + ")")
-                        }:</strong>
-                        <div style={{display: 'inline'}}>
-                            <LoadingButton
-                                size="small"
-                                onClick={this.handleModalClick}
-                                loading={this.state.loading}
-                                variant="contained"
-                                style={{float: "right", marginLeft: "1rem"}}
-                            >
-                                {!this.state.computed && "Compute"}
-                                {this.state.computed && "Computed"}
-                            </LoadingButton>
-                            <Modal
-                                open={this.state.modalOpen}
-                                onClose={this.handleModalClick}
-                                aria-labelledby="modal-modal-title"
-                                aria-describedby="modal-modal-description"
-                            >
-                            <Box sx={{position: 'absolute' as 'absolute', top: '50%', left: '50%', transform: 'translate(-50%, -50%)',
-                                width: '50%', bgcolor: 'background.paper', border: '2px solid #000', boxShadow: 24, p: 4,}}>
-                                <Typography id="modal-modal-title" variant="h6" component="h2">
-                                    {this.props.modalDescription}
-                                </Typography>
-                                <TextField id="filled-basic" variant="outlined"
-                                    sx={{position: 'relative', width: '100%'}}
-                                    multiline={true} rows={12} onChange={(e) => {this.setState({formData: e.target.value})}}
-                                />
-                                <LoadingButton
-                                    size="small"
-                                    onClick={this.handleFormClick}
-                                    loading={this.state.loading}
-                                    variant="contained"
-                                    style={{float: "right", marginLeft: "1rem", marginTop: "1rem"}}
-                                >
-                                    {!this.state.computed && "Compute"}
-                                    {this.state.computed && "Computed"}
-                                </LoadingButton>
-                            </Box>
-                            </Modal>
-                        </div>
-                    </div>
-                }
-                {
-                    this.state.computed &&
-                    this.props.renderOnComplete(this.state.taskData!, this.state.hash)
-                }
-            </div>
-        );
-    }
-}
diff --git a/frontend/client/viewer/components/pocket.tsx b/frontend/client/viewer/components/pocket.tsx
deleted file mode 100644
index d98a8a1f..00000000
--- a/frontend/client/viewer/components/pocket.tsx
+++ /dev/null
@@ -1,201 +0,0 @@
-import React from "react";
-import { PocketData, ServerTask } from "../../custom-types";
-import DraggableDialog from './draggable-dialog'
-import PocketDetails from "./pocket-details";
-
-import "bootstrap-icons/font/bootstrap-icons.css";
-import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
-import { PredictionInfo } from "../../prankweb-api";
-import { calculateColorWithAlpha } from "./tools";
-
-/**
- * This component displays information about a pocket.
- * Currently represented as a Bootstrap card.
- * Includes interactions with the Mol* and RCSB plugins.
- */
-export default class Pocket extends React.Component
-  <{
-    pocket: PocketData,
-    index: number,
-    setPocketVisibility: (index: number, isVisible: boolean) => void,
-    showOnlyPocket: (index: number) => void,
-    focusPocket: (index: number) => void,
-    highlightPocket: (index: number, isHighlighted: boolean) => void,
-    plugin: PluginUIContext,
-    prediction: PredictionInfo,
-    serverTasks: ServerTask[]
-  }, {
-    visible: boolean,
-    details: boolean,
-    pocketTextColor: string
-  }> {
-
-  state = {
-    "visible": true,
-    "details": false,
-    "pocketTextColor": "black"
-  };
-
-  constructor(props: any) {
-    super(props);
-    this.onPocketMouseEnter = this.onPocketMouseEnter.bind(this);
-    this.onPocketMouseLeave = this.onPocketMouseLeave.bind(this);
-    this.onPocketClick = this.onPocketClick.bind(this);
-    this.showOnlyClick = this.showOnlyClick.bind(this);
-    this.togglePocketVisibility = this.togglePocketVisibility.bind(this);
-    this.toggleCardVisibility = this.toggleCardVisibility.bind(this);
-    this.showPocketDetails = this.showPocketDetails.bind(this);
-    this.computePocketTextColor = this.computePocketTextColor.bind(this);
-  }
-
-  onPocketMouseEnter() {
-    if (!this.props.pocket.isVisible) {
-      return;
-    }
-    this.props.highlightPocket(this.props.index, true);
-  }
-
-  onPocketMouseLeave() {
-    if (!this.props.pocket.isVisible) {
-      return;
-    }
-    this.props.highlightPocket(this.props.index, false);
-  }
-
-  onPocketClick() {
-    // Cannot focus on hidden pocket.
-    if (!this.props.pocket.isVisible) {
-      return;
-    }
-    this.props.focusPocket(this.props.index);
-  }
-
-  showOnlyClick() {
-    this.props.showOnlyPocket(this.props.index);
-  }
-
-  togglePocketVisibility() {
-    this.props.setPocketVisibility(this.props.index, !this.props.pocket.isVisible);
-    this.setState({ "pocketTextColor": this.computePocketTextColor() });
-  }
-
-  toggleCardVisibility() {
-    this.setState({ "visible": !this.state.visible });
-  }
-
-  showPocketDetails() {
-    this.setState({ "details": true });
-  }
-
-  /**
-   * Computes the color of the text in the pocket card header (for better readability).
-   * @returns Color of the text in the pocket card header.
-   */
-  computePocketTextColor() {
-    if (!this.props.pocket.isVisible) {
-      return "white";
-    }
-    
-    //code from https://stackoverflow.com/questions/3942878/how-to-decide-font-color-in-white-or-black-depending-on-background-color
-    //How to decide font color in white or black depending on background color?
-    //cc SudoPlz
-    const bgColor = this.props.pocket.color!;
-    const color = (bgColor.charAt(0) === '#') ? bgColor.substring(1, 7) : bgColor;
-    const r = parseInt(color.substring(0, 2), 16); // hexToR
-    const g = parseInt(color.substring(2, 4), 16); // hexToG
-    const b = parseInt(color.substring(4, 6), 16); // hexToB
-    return (((r * 0.299) + (g * 0.587) + (b * 0.114)) > 186) ? "black" : "white";
-  }
-
-  componentDidMount() {
-    this.setState({ "pocketTextColor": this.computePocketTextColor() });
-  }
-
-  render() {
-    const pocket = this.props.pocket;
-    let pocketColor = calculateColorWithAlpha(0.75, this.props.pocket.color!);
-
-    if (pocket.isVisible === undefined) { //for pockets that load for the first time
-      pocket.isVisible = true;
-    }
-    if (!this.props.pocket.isVisible) {
-      pocketColor = "gray";
-    }
-    return (
-      <div>
-        <div className="card pocket" style={{ "borderColor": pocketColor }}>
-          <div className="card-header text-center" style={{ "backgroundColor": pocketColor, "marginTop": "0.05em"}}>
-            <div className="row" style={{"marginTop": "0.25em", "marginBottom": "0.5em"}}>
-              <div className="col-9">
-                <h4 className="card-title" style={{"marginBottom": 0, "color": this.state.pocketTextColor}}>Pocket {pocket.rank}</h4>
-              </div>
-              <div className="col-3">
-                <button
-                  type="button"
-                  title="HIDE/SHOW"
-                  className="btn btn-outline-secondary btnIcon"
-                  onClick={this.toggleCardVisibility}
-                  style={{"color": this.state.pocketTextColor}}
-                >
-                  {this.state.visible ? 
-                  <i className="bi bi-caret-up" style={{"width": "1em"}}></i>
-                  :
-                  <i className="bi bi-caret-down" style={{"width": "1em"}}></i>
-                  }
-                </button>
-              </div>
-            </div>
-          </div>
-          {this.state.visible && <PocketDetails pocket={pocket} inDialog={false} plugin={this.props.plugin} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>}
-          {this.state.visible && <div className="card-footer" style={{"padding": "0.5rem",}}>
-            <div className="container" style={{"padding": 0}}>
-              <div className="row">
-                <div className="col-3">
-                  <DraggableDialog pocket={this.props.pocket} plugin={this.props.plugin} pocketTextColor={this.state.pocketTextColor} pocketHeaderColor={pocketColor} prediction={this.props.prediction} serverTasks={this.props.serverTasks}/>
-                </div>
-                <div className="col-3">
-                  <button
-                    type="button"
-                    title="Show only this pocket"
-                    className="btn btn-outline-secondary btnIcon"
-                    onClick={this.showOnlyClick}
-                  >
-                    <i className="bi bi-eye" style={{"width": "1em"}}></i>
-                  </button>
-                </div>
-                <div className="col-3">
-                  <button
-                      type="button"
-                      style={{
-                        "display": this.props.pocket.isVisible ? "inherit" : "none",
-                      }}
-                      title="Focus/highlight to this pocket."
-                      className="btn btn-outline-secondary btnIcon"
-                      onClick={this.onPocketClick}
-                      onMouseEnter={this.onPocketMouseEnter}
-                      onMouseLeave={this.onPocketMouseLeave}
-                    >
-                    <i className="bi bi-search" style={{"width": "1em"}}></i>
-                  </button>
-                </div>
-                <div className="col-3">
-                  <button
-                    type="button"
-                    title="Show / Hide pocket."
-                    className="btn btn-outline-secondary btnIcon"
-                    onClick={this.togglePocketVisibility}>
-                    {this.props.pocket.isVisible ?
-                      <i className="bi bi-x-circle" style={{"width": "1em"}}></i>
-                      : 
-                      <i className="bi bi-check-circle" style={{"width": "1em"}}></i>
-                    }
-                  </button>
-                </div>
-              </div>
-            </div>
-          </div>}
-        </div>
-      </div>
-    )
-  }
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/structure-information.tsx b/frontend/client/viewer/components/structure-information.tsx
deleted file mode 100644
index 3635acc0..00000000
--- a/frontend/client/viewer/components/structure-information.tsx
+++ /dev/null
@@ -1,62 +0,0 @@
-import React from "react";
-
-type Metadata = {
-  structureName: string;
-  predictionName: string;
-  predictedStructure?: boolean;
-};
-
-/**
- * This component displays very simple information about the structure
- * such as the structure identifier.
- * @param props 
- * @returns 
- */
-export function StructureInformation(
-  props: { metadata: Metadata, database: string }
-) {
-  return (
-    <div className="card control-box my-2">
-      <div className="card-header">
-        <h3>Source</h3>
-      </div>
-      <StructureInformationBody {...props}/>
-    </div>
-  )
-}
-
-function StructureInformationBody(
-  props: { metadata: Metadata, database: string }
-) {
-  const code = props.metadata.predictionName;
-  const isUserProvided = props.database.includes("user-upload");
-  if (isUserProvided) {
-    return (
-      <div className="card-body">
-        User provided structure <br/> {code}.
-      </div>
-    )
-  }
-  const isPredicted = props.metadata["predictedStructure"] === true;
-  if (isPredicted) {
-    const url = `https://alphafold.ebi.ac.uk/entry/${code}`;
-    return (
-      <div className="card-body predicted" role="alert">
-        <strong>Warning:</strong> <br/>
-        Predicted structure&nbsp;
-        <a href={url} target="_blank" rel="nofollow noopener noreferrer">
-          {code}
-        </a>.
-      </div>
-    )
-  }
-  const url = `https://www.rcsb.org/structure/${code}`;
-  return (
-    <div className="card-body">
-      Experimental structure&nbsp;
-      <a href={url} target="_blank" rel="nofollow noopener noreferrer">
-        {code}
-      </a>.
-    </div>
-  )
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/task-list.tsx b/frontend/client/viewer/components/task-list.tsx
deleted file mode 100644
index 16579488..00000000
--- a/frontend/client/viewer/components/task-list.tsx
+++ /dev/null
@@ -1,82 +0,0 @@
-import React from "react";
-import { PredictionInfo } from "../../prankweb-api";
-
-import "bootstrap-icons/font/bootstrap-icons.css";
-import { ServerTask } from "../../custom-types";
-
-/**
- * This component lists the tasks associated with a prediction.
- * Currently represented in the Bootstrap style.
- */
-export default class TaskList extends React.Component<
-    {
-        prediction: PredictionInfo
-        tasks: ServerTask[]
-    },{
-        expanded: boolean
-    }> {
-  
-    constructor(props: any) {
-        super(props);
-        this.toggleExpanded = this.toggleExpanded.bind(this);
-        this.state = {expanded: false};
-    }
-
-    toggleExpanded() {
-        this.setState({expanded: !this.state.expanded});
-    }
-
-    render() {
-        return (
-          <div className="card my-2">
-            <div className="card-header">
-              <h3 style={{"margin": "0"}}>
-                Tasks
-                <button
-                  type="button"
-                  className="btn btn-default btn-icon-right"
-                  title="Show/Hide tools."
-                  onClick={this.toggleExpanded}
-                >
-                {this.state.expanded ? 
-                <i className="bi bi-caret-up" style={{"width": "1em"}}></i>
-                :
-                <i className="bi bi-caret-down" style={{"width": "1em"}}></i>
-                }
-                </button>
-              </h3>
-            </div>
-            {this.state.expanded && <div className="card-body">
-              <TaskListContent
-                prediction={this.props.prediction}
-                tasks={this.props.tasks}
-              />
-            </div>
-            }
-          </div>
-        );
-      }
-}
-
-/**
- * This component provides the content of the task list.
- */
-class TaskListContent extends React.Component<{
-    prediction: PredictionInfo
-    tasks: ServerTask[]
-  }, {}> {
-
-    constructor(props: any) {
-      super(props);
-    }
-
-    render() {
-        return (
-            <ul className="list-group list-group-flush">
-                {this.props.tasks.map((task: ServerTask, index: number) => {
-                    return <li key={index} className="list-group-item">{`Task ${task.data.id} (hash ${task.data.initialData["hash"]}, pocket ${task.data.initialData.pocket}, last updated ${task.data.lastChange})`}</li>
-                })}
-            </ul>
-        )
-    }
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/tool-box.css b/frontend/client/viewer/components/tool-box.css
deleted file mode 100644
index 79066fab..00000000
--- a/frontend/client/viewer/components/tool-box.css
+++ /dev/null
@@ -1,5 +0,0 @@
-.btn-icon-right {
-    float: right;
-    font-size: 1.2rem;
-    padding: 0;
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/tool-box.tsx b/frontend/client/viewer/components/tool-box.tsx
deleted file mode 100644
index abaf75c6..00000000
--- a/frontend/client/viewer/components/tool-box.tsx
+++ /dev/null
@@ -1,178 +0,0 @@
-import React from "react";
-
-import "./tool-box.css";
-import { PocketsViewType, PolymerViewType, PolymerColorType, PredictionData } from "../../custom-types";
-
-/**
- * This component displays the tools for the viewer.
- * The tools allow the user to change the view of the polymer and pockets.
- * Also allows the user to download the prediction and change the visualization colors.
- * Currently represented in the Bootstrap style.
- */
-export default class ToolBox extends React.Component<{
-  predictionData: PredictionData,
-  downloadUrl: string,
-  downloadAs: string,
-  polymerView: PolymerViewType,
-  pocketsView: PocketsViewType,
-  polymerColor: PolymerColorType,
-  onPolymerViewChange: (value: PolymerViewType) => void,
-  onPocketsViewChange: (value: PocketsViewType) => void,
-  onPolymerColorChange: (value: PolymerColorType) => void,
-  isPredicted: boolean,
-  isShowOnlyPredicted: boolean,
-  onShowConfidentChange: () => void,
-}, {
-  expanded: boolean
-}> {
-
-  state = {
-    "expanded": true,
-    "showConfident": false,
-  };
-
-  constructor(props: any) {
-    super(props);
-    this.toggleVisible = this.toggleVisible.bind(this);
-  }
-
-  toggleVisible() {
-    this.setState({"expanded": !this.state.expanded});
-  }
-
-  render() {
-    return (
-      <div className="card my-2">
-        <div className="card-header">
-          <h3 style={{"margin": "0"}}>
-            Tools
-            <button
-              type="button"
-              className="btn btn-default btn-icon-right"
-              title="Show/Hide tools."
-              onClick={this.toggleVisible}
-            >
-            {this.state.expanded ? 
-            <i className="bi bi-caret-up" style={{"width": "1em"}}></i>
-            :
-            <i className="bi bi-caret-down" style={{"width": "1em"}}></i>
-            }
-            </button>
-          </h3>
-        </div>
-        {this.state.expanded && <div className="card-body">
-          <ControlBoxContent
-            predictionData={this.props.predictionData}
-            downloadUrl={this.props.downloadUrl}
-            downloadAs={this.props.downloadAs}
-            polymerView={this.props.polymerView}
-            onPolymerViewChange={this.props.onPolymerViewChange}
-            pocketsView={this.props.pocketsView}
-            onPocketsViewChange={this.props.onPocketsViewChange}
-            onPolymerColorChange={this.props.onPolymerColorChange}
-            polymerColor={this.props.polymerColor}
-            isPredicted={this.props.isPredicted}
-            isShowOnlyPredicted={this.props.isShowOnlyPredicted}
-            onShowConfidentChange={this.props.onShowConfidentChange}
-          />
-        </div>
-        }
-      </div>
-    );
-  }
-}
-
-/**
- * This component provides the content of the tools box.
- */
-class ControlBoxContent extends React.Component<{
-    predictionData: PredictionData,
-    downloadUrl: string,
-    downloadAs: string,
-    polymerView: PolymerViewType,
-    onPolymerViewChange: (value: PolymerViewType) => void,
-    pocketsView: PocketsViewType,
-    polymerColor: PolymerColorType,
-    onPocketsViewChange: (value: PocketsViewType) => void,
-    onPolymerColorChange: (value: PolymerColorType) => void,
-    isPredicted: boolean,
-    isShowOnlyPredicted: boolean,
-    onShowConfidentChange: () => void,
-  }, {}> {
-
-    constructor(props: any) {
-      super(props);
-      this.scoresDataAvailable = this.scoresDataAvailable.bind(this);
-    }
-
-    scoresDataAvailable(data: number[] | undefined) {
-      if(data === undefined) return false;
-      return !data.every((value) => value === 0); //if every value is 0, then we consider that data is not available
-    }
-  
-    render() {
-      return <div className="d-grid gap-2">
-          <a
-            className="btn btn-outline-secondary"
-            href={this.props.downloadUrl}
-            download={this.props.downloadAs}
-          >
-            Download data
-          </a>
-          <label>
-            Protein visualisation
-            <select
-              id="polymer-visual"
-              className="form-select"
-              value={this.props.polymerView}
-              onChange={(event) =>
-                this.props.onPolymerViewChange(parseInt(event.target.value))}
-            >
-              <option value="0">Balls and Sticks</option>
-              <option value="1">Surface</option>
-              <option value="2">Cartoon</option>
-            </select>
-          </label>
-          <label>
-            Pockets visualisation (color by)
-            <select
-              id="pockets-visual"
-              className="form-select"
-              value={this.props.pocketsView}
-              onChange={(event) =>
-                this.props.onPocketsViewChange(parseInt(event.target.value))}
-            >
-              <option value="0">Balls and Sticks (atoms)</option>
-              <option value="1">Balls and Sticks (residues)</option>
-              <option value="2">Surface (atoms)</option>
-              <option value="3">Surface (residues)</option>
-            </select>
-          </label>
-          <label>
-            Polymer coloring
-            <select
-              id="polymer-coloring"
-              className="form-select"
-              value={this.props.polymerColor}
-              onChange={(event) =>
-                this.props.onPolymerColorChange(parseInt(event.target.value))}
-            >
-              <option value="0">Clear</option>
-              {this.scoresDataAvailable(this.props.predictionData.structure.scores.conservation) && <option value="1">Conservation</option>}
-              {this.scoresDataAvailable(this.props.predictionData.structure.scores.plddt) && <option value="2">AlphaFold confidence</option>}
-            </select>
-          </label>
-          {this.props.isPredicted && (
-            <button
-              type="button"
-              className="btn btn-predicted"
-              onClick={this.props.onShowConfidentChange}
-            >
-              {this.props.isShowOnlyPredicted ?
-                "Show all regions" :
-                "Show confident regions"}
-            </button>
-          )}
-        </div>
-    }
-}
\ No newline at end of file

From eb29afe9e232ce31f69ebc122876e33078381c7c Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Wed, 20 Sep 2023 16:49:37 +0200
Subject: [PATCH 095/154] Optimize Dockerfile to build faster

---
 .dockerignore      | 4 ++++
 .gitignore         | 1 +
 gateway/Dockerfile | 9 ++++++++-
 3 files changed, 13 insertions(+), 1 deletion(-)
 create mode 100644 .dockerignore

diff --git a/.dockerignore b/.dockerignore
new file mode 100644
index 00000000..f611e879
--- /dev/null
+++ b/.dockerignore
@@ -0,0 +1,4 @@
+node_modules
+.dockerignore
+**/.DS_Store
+**/node_modules
\ No newline at end of file
diff --git a/.gitignore b/.gitignore
index 00d61681..6cb42dbc 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,5 +1,6 @@
 #
 .*
+!.dockerignore
 
 # Selected file.
 *.iml
diff --git a/gateway/Dockerfile b/gateway/Dockerfile
index 767b8469..430c896a 100644
--- a/gateway/Dockerfile
+++ b/gateway/Dockerfile
@@ -7,9 +7,16 @@ ARG GOOGLE_ANALYTICS
 
 WORKDIR /opt/frontend
 
+# copy package.json and package-lock.json to prevent re-running npm ci on every code change
+COPY ./frontend/package.json ./
+COPY ./frontend/package-lock.json ./
+
+RUN npm ci
+
+# copy the rest of the source codes and build the application
 COPY ./frontend/ ./
 
-RUN npm ci && npm run build
+RUN npm run build
 
 #
 # Prepare passwords.

From 475bee23f9ccfe27d5b89a797e402e059a3b675a Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Wed, 20 Sep 2023 17:11:47 +0200
Subject: [PATCH 096/154] Code prettify

---
 frontend/client/custom-types.ts               |  14 +-
 frontend/client/prankweb-api.ts               |   4 +-
 frontend/client/viewer/application.tsx        | 114 +++---
 .../components/data-table-row-details.tsx     |  69 ++++
 .../viewer/components/data-table-row.tsx      | 211 ++++------
 .../client/viewer/components/data-table.tsx   |  13 +-
 .../client/viewer/components/pocket-tabs.tsx  |  92 ++---
 .../viewer/components/prediction-info-tab.tsx |  10 +-
 .../client/viewer/components/tasks-tab.tsx    | 150 +++----
 frontend/client/viewer/components/tools.ts    |  32 +-
 .../components/visualization-tool-box.tsx     | 188 ++++-----
 frontend/client/viewer/data-loader.ts         |  28 +-
 frontend/client/viewer/molstar-visualise.ts   | 375 +++++++++---------
 frontend/client/viewer/rcsb-visualise.ts      | 107 +++--
 frontend/client/viewer/viewer.ts              |   4 +-
 15 files changed, 709 insertions(+), 702 deletions(-)
 create mode 100644 frontend/client/viewer/components/data-table-row-details.tsx

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index a427814e..56256dfe 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -59,7 +59,7 @@ interface AminoAcid {
     name: string;
 }
 
-export const aminoCodeMap : AminoAcid[] = [
+export const aminoCodeMap: AminoAcid[] = [
     { letter: "A", code: "ALA", name: "Alanine" },
     { letter: "R", code: "ARG", name: "Arginine" },
     { letter: "N", code: "ASN", name: "Asparagine" },
@@ -147,7 +147,7 @@ export interface ReactApplicationProps {
     predictionInfo: PredictionInfo,
     polymerView: PolymerViewType,
     pocketsView: PocketsViewType,
-    polymerColor: PolymerColorType
+    polymerColor: PolymerColorType;
 }
 
 export interface ReactApplicationState {
@@ -161,7 +161,7 @@ export interface ReactApplicationState {
     pluginRcsb: RcsbFv | undefined,
     numUpdated: number,
     tabIndex: number,
-    initialPocket: number
+    initialPocket: number;
 }
 
 /**
@@ -192,7 +192,7 @@ export const AlphaFoldColorsMolStar = [
     Color.fromRgb(101, 203, 243),
     Color.fromRgb(255, 219, 19),
     Color.fromRgb(255, 125, 69)
-]
+];
 
 /**
  * This array contains first colors used to color the pockets.
@@ -219,7 +219,7 @@ export enum ClientTaskType {
 export const ClientTaskTypeDescriptors = [
     "Atoms volume",
     "Number of docking tasks"
-]
+];
 
 export interface ClientTask {
     pocket: number;
@@ -243,7 +243,7 @@ export enum ServerTaskType {
 
 export const ServerTaskTypeDescriptors = [
     "Molecular docking"
-]
+];
 
 export interface ServerTask {
     pocket: string;
@@ -271,5 +271,5 @@ export interface ServerTaskLocalStorageData {
     created: string,
     status: string,
     type: ServerTaskType,
-    responseData: any
+    responseData: any;
 }
\ No newline at end of file
diff --git a/frontend/client/prankweb-api.ts b/frontend/client/prankweb-api.ts
index bd8155a8..ceed351e 100644
--- a/frontend/client/prankweb-api.ts
+++ b/frontend/client/prankweb-api.ts
@@ -21,7 +21,7 @@ export interface PredictionInfo {
     structureName: string;
     predictionName: string;
     predictedStructure?: boolean;
-  }
+  };
 }
 
 /**
@@ -92,6 +92,6 @@ export async function fetchPredictionLog(
  * @param id The ID of the prediction.
  * @returns An URL to the ZIP file.
  */
-export function getApiDownloadUrl({database, id}: PredictionInfo) {
+export function getApiDownloadUrl({ database, id }: PredictionInfo) {
   return `./api/v2/prediction/${database}/${id}/public/prankweb.zip`;
 }
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 464e0eef..114418d5 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -23,31 +23,31 @@ import { highlightSurfaceAtomsInViewerLabelId, overPaintPolymer, updatePolymerVi
 export async function renderProteinView(predictionInfo: PredictionInfo) {
   const wrapper = document.getElementById('application-molstar')!;
   const MolstarPlugin = await createPluginUI(wrapper, {
-      ...DefaultPluginUISpec(),
-      layout: {
-          initial: {
-              isExpanded: false,
-              showControls: true,
-              controlsDisplay: "reactive",
-              regionState: {
-                  top: "hidden",    //sequence
-                  left: (window.innerWidth > 1200) ? "collapsed" : "hidden", 
-                                    //tree with some components, hide for small and medium screens
-                  bottom: "hidden", //shows log information
-                  right: "hidden"   //structure tools
-              }
-          }
-      },
-      components: {
-          remoteState: 'none'
+    ...DefaultPluginUISpec(),
+    layout: {
+      initial: {
+        isExpanded: false,
+        showControls: true,
+        controlsDisplay: "reactive",
+        regionState: {
+          top: "hidden",    //sequence
+          left: (window.innerWidth > 1200) ? "collapsed" : "hidden",
+          //tree with some components, hide for small and medium screens
+          bottom: "hidden", //shows log information
+          right: "hidden"   //structure tools
+        }
       }
+    },
+    components: {
+      remoteState: 'none'
+    }
   });
 
   // If the Mol* plugin is maximized, hide the React components.
   MolstarPlugin.layout.events.updated.subscribe(() => {
     const information = document.getElementById('information')!;
     const visualizationToolbox = document.getElementById('visualization-toolbox')!;
-    
+
     information.style.display = MolstarPlugin.layout.state.isExpanded ? "none" : "block";
     visualizationToolbox.style.display = MolstarPlugin.layout.state.isExpanded ? "none" : "block";
   });
@@ -59,13 +59,13 @@ export async function renderProteinView(predictionInfo: PredictionInfo) {
   const pocketListContainer = (window.innerWidth >= 768) ? document.getElementById('pocket-list-aside') : document.getElementById('pocket-list-aside-mobile');
   const pocketListRoot = createRoot(pocketListContainer!);
   pocketListRoot.render(<Application molstarPlugin={MolstarPlugin} predictionInfo={predictionInfo}
-    pocketsView={PocketsViewType.Surface_Atoms_Color} polymerView={PolymerViewType.Gaussian_Surface} polymerColor={PolymerColorType.Clean}/>);
+    pocketsView={PocketsViewType.Surface_Atoms_Color} polymerView={PolymerViewType.Gaussian_Surface} polymerColor={PolymerColorType.Clean} />);
 }
 
 /**
  * A React component containing all of the components other than the Mol* and RCSB plugins.
  */
-export class Application extends React.Component<ReactApplicationProps, ReactApplicationState> 
+export class Application extends React.Component<ReactApplicationProps, ReactApplicationState>
 {
   state = {
     "isLoading": true,
@@ -109,7 +109,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       "isLoading": true,
       "error": undefined,
     });
-    const {molstarPlugin, predictionInfo} = this.props;
+    const { molstarPlugin, predictionInfo } = this.props;
 
     let loadedData: [PredictionData, RcsbFv] | null = null;
 
@@ -123,25 +123,26 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     ).then((data) => {
       loadedData = data;
       this.setState({
-      "isLoading": false,
-      "data": data[0],
-      "pluginRcsb": data[1]
-    })}).catch((error) => {
+        "isLoading": false,
+        "data": data[0],
+        "pluginRcsb": data[1]
+      });
+    }).catch((error) => {
       this.setState({
         "isLoading": false,
-      })
+      });
       console.log(error);
     });
 
-    if(!loadedData) return;
+    if (!loadedData) return;
 
     // Render the tool box on the bottom of the visualization using React.
     const toolBoxContainer = document.getElementById('visualization-toolbox');
     const toolBoxRoot = createRoot(toolBoxContainer!);
     const downloadAs = `prankweb-${this.props.predictionInfo.metadata.predictionName}.zip`;
     const isPredicted = predictionInfo.metadata["predictedStructure"] === true;
-    
-    toolBoxRoot.render(<VisualizationToolBox 
+
+    toolBoxRoot.render(<VisualizationToolBox
       downloadUrl={getApiDownloadUrl(this.props.predictionInfo)}
       downloadAs={downloadAs}
       molstarPlugin={this.props.molstarPlugin}
@@ -155,17 +156,17 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
       onPolymerViewChange={this.onPolymerViewChange}
       onPocketsViewChange={this.onPocketsViewChange}
       onPolymerColorChange={this.onPolymerColorChange}
-      />);
+    />);
   }
 
   // The following functions are called by the child components to change the visualisation via the child components.
   onPolymerViewChange(value: PolymerViewType) {
-    this.setState({"polymerView": value});
+    this.setState({ "polymerView": value });
     updatePolymerView(value, this.props.molstarPlugin, this.state.isShowOnlyPredicted);
   }
 
   onPocketsViewChange(value: PocketsViewType) {
-    this.setState({"pocketsView": value});
+    this.setState({ "pocketsView": value });
     let index = 0;
     this.state.data.pockets.forEach(pocket => {
       this.onSetPocketVisibility(index, pocket.isVisible ? true : false, value);
@@ -174,12 +175,12 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
   }
 
   onPolymerColorChange(value: PolymerColorType) {
-    this.setState({"polymerColor": value});
+    this.setState({ "polymerColor": value });
     overPaintPolymer(value, this.props.molstarPlugin, this.state.data);
   }
 
   onShowConfidentChange() {
-    const isShowOnlyPredicted= !this.state.isShowOnlyPredicted;
+    const isShowOnlyPredicted = !this.state.isShowOnlyPredicted;
     this.setState({
       "isShowOnlyPredicted": isShowOnlyPredicted
     });
@@ -188,14 +189,14 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
 
   onShowAllPockets() {
     let index = 0;
-    this.state.data.pockets.forEach(pocket => { 
+    this.state.data.pockets.forEach(pocket => {
       this.onSetPocketVisibility(index, true);
       index++;
     });
   }
 
   onSetPocketVisibility(index: number, isVisible: boolean, value?: PocketsViewType) {
-    let stateData: PredictionData = {...this.state.data};
+    let stateData: PredictionData = { ...this.state.data };
     stateData.pockets[index].isVisible = isVisible;
     this.setState({
       data: stateData
@@ -205,8 +206,8 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     //currently there is no other way to "remove" one of the pockets without modyfing the others
     const newColor = isVisible ? "#" + this.state.data.pockets[index].color : "#F9F9F9";
     const track = this.state.pluginRcsb.getBoardData().find(e => e.trackId === "pocketsTrack");
-    if(track) {
-      track.trackData!.filter((e : RcsbFvTrackDataElementInterface) => e.provenanceName === `pocket${index+1}`).forEach((foundPocket : RcsbFvTrackDataElementInterface) => (foundPocket.color = newColor));
+    if (track) {
+      track.trackData!.filter((e: RcsbFvTrackDataElementInterface) => e.provenanceName === `pocket${index + 1}`).forEach((foundPocket: RcsbFvTrackDataElementInterface) => (foundPocket.color = newColor));
       const newData = track.trackData;
       this.state.pluginRcsb.updateTrackData("pocketsTrack", newData!);
     }
@@ -214,7 +215,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     //then resolve Mol*
     //here value may be passed as an parameter whilst changing the pocket view type, because the state is not updated yet.
     //Otherwise the value is taken from the state.
-    if(value === null || value === undefined) {
+    if (value === null || value === undefined) {
       showPocketInCurrentRepresentation(this.props.molstarPlugin, this.state.pocketsView, index, isVisible);
     }
     else {
@@ -224,7 +225,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
 
   onShowOnlyPocket(index: number) {
     let i = 0;
-    this.state.data.pockets.forEach(pocket => { 
+    this.state.data.pockets.forEach(pocket => {
       this.onSetPocketVisibility(i, (index === i) ? true : false);
       i++;
     });
@@ -246,28 +247,28 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
    */
   async getTaskList() {
     //this applies to the docking task only, may fetch multiple backend tasks in the future
-    let taskStatusJSON = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, {cache: "no-store"})
+    let taskStatusJSON = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, { cache: "no-store" })
       .then(res => res.json())
       .catch(err => {
         return;
       }); //we could handle the error, but we do not care if the poll fails sometimes
 
-    if(taskStatusJSON) {
+    if (taskStatusJSON) {
       //look into the local storage and check if there are any updates
       let savedTasks = localStorage.getItem("serverTasks");
-      if(!savedTasks) savedTasks = "[]";
+      if (!savedTasks) savedTasks = "[]";
       const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
       tasks.forEach(async (task: ServerTaskLocalStorageData, i: number) => {
-        if(task.status === "successful" || task.status === "failed") return;
+        if (task.status === "successful" || task.status === "failed") return;
 
         const individualTask: ServerTaskInfo = taskStatusJSON["tasks"].find((t: ServerTaskInfo) => t.initialData.hash === task.params);
-        if(individualTask) {
-          if(individualTask.status !== task.status) {
+        if (individualTask) {
+          if (individualTask.status !== task.status) {
             //update the status
             tasks[i].status = individualTask.status;
 
             //download the computed data
-            if(individualTask.status === "successful") {
+            if (individualTask.status === "successful") {
               const data = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/public/result.json`, {
                 method: 'POST',
                 headers: {
@@ -276,8 +277,9 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
                 },
                 body: JSON.stringify({
                   "hash": task.params,
-              }
-              )}).then(res => res.json()).catch(err => console.log(err));
+                }
+                )
+              }).then(res => res.json()).catch(err => console.log(err));
               tasks[i].responseData = data;
             }
 
@@ -289,8 +291,8 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             this.setState(prevState => ({
               numUpdated: prevState.numUpdated + 1
             }));
+          }
         }
-      }
       });
     }
     //poll again after 7 seconds
@@ -298,9 +300,9 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
   }
 
   changeTab(num: number, pocketIndex?: number) {
-    this.setState({tabIndex: num, numUpdated: this.state.numUpdated + 1});
-    if(pocketIndex !== undefined) {
-      this.setState({initialPocket: pocketIndex});
+    this.setState({ tabIndex: num, numUpdated: this.state.numUpdated + 1 });
+    if (pocketIndex !== undefined) {
+      this.setState({ initialPocket: pocketIndex });
     }
   }
 
@@ -312,13 +314,13 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
         </div>
       );
     }
-    const {predictionInfo} = this.props;
+    const { predictionInfo } = this.props;
     const downloadAs = `prankweb-${predictionInfo.metadata.predictionName}.zip`;
     if (this.state.data) {
       const isPredicted = predictionInfo.metadata["predictedStructure"] === true;
       return (
         <div>
-          <BasicTabs 
+          <BasicTabs
             pockets={this.state.data.pockets}
             predictionInfo={this.props.predictionInfo}
             setPocketVisibility={this.onSetPocketVisibility}
@@ -336,7 +338,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     }
     console.error("Can't load data:", this.state.error);
     return (
-      <div style={{"textAlign": "center"}}>
+      <div style={{ "textAlign": "center" }}>
         <h1 className="text-center">Can't load data</h1>
         <button className="btn btn-warning" onClick={this.loadData}>
           Force reload
diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
new file mode 100644
index 00000000..f869db75
--- /dev/null
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -0,0 +1,69 @@
+import * as React from 'react';
+import Table from '@mui/material/Table';
+import TableBody from '@mui/material/TableBody';
+import TableCell from '@mui/material/TableCell';
+import TableHead from '@mui/material/TableHead';
+import TableRow from '@mui/material/TableRow';
+import { ClientTaskLocalStorageData, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
+import { downloadDockingResult } from '../../tasks/server-docking-task';
+
+export default function DataTableRowDetails(props: { pocket: PocketData; }) {
+    const pocket = props.pocket;
+
+    let serverTasks = localStorage.getItem("serverTasks");
+    if (!serverTasks) serverTasks = "[]";
+    const serverTasksParsed: ServerTaskLocalStorageData[] = JSON.parse(serverTasks);
+
+    let clientTasks = localStorage.getItem("clientTasks");
+    if (!clientTasks) clientTasks = "[]";
+    const clientTasksParsed: ClientTaskLocalStorageData[] = JSON.parse(clientTasks);
+
+    const handleResultClick = (serverTask: ServerTaskLocalStorageData) => {
+        switch (serverTask.type) {
+            case ServerTaskType.Docking:
+                downloadDockingResult(serverTask.params, serverTask.responseData.url);
+                break;
+            default:
+                break;
+        }
+    };
+
+    return (
+        <Table size="small">
+            <TableHead>
+                <TableRow>
+                    <TableCell>Type</TableCell>
+                    <TableCell>Name</TableCell>
+                    <TableCell>Timestamp</TableCell>
+                    <TableCell>Status/result</TableCell>
+                </TableRow>
+            </TableHead>
+            <TableBody>
+                {clientTasksParsed.map((row: ClientTaskLocalStorageData) => {
+                    if (row.pocket === Number(pocket.rank)) {
+                        return (
+                            <TableRow key={row.pocket}>
+                                <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
+                                <TableCell>{"-"}</TableCell>
+                                <TableCell>{"-"}</TableCell>
+                                <TableCell>{row.data}</TableCell>
+                            </TableRow>
+                        );
+                    }
+                })}
+                {serverTasksParsed.map((row: ServerTaskLocalStorageData) => {
+                    if (row.pocket === Number(pocket.rank)) {
+                        return (
+                            <TableRow key={row.pocket}>
+                                <TableCell>{ServerTaskTypeDescriptors[row.type]}</TableCell>
+                                <TableCell>{row.name}</TableCell>
+                                <TableCell>{row.created}</TableCell>
+                                <TableCell>{row.status === "successful" ? <span onClick={() => handleResultClick(row)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : row.status}</TableCell>
+                            </TableRow>
+                        );
+                    }
+                })}
+            </TableBody>
+        </Table>
+    );
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index 88ec4baa..cd38d603 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -1,9 +1,6 @@
 import * as React from 'react';
 import Box from '@mui/material/Box';
-import Table from '@mui/material/Table';
-import TableBody from '@mui/material/TableBody';
 import TableCell from '@mui/material/TableCell';
-import TableHead from '@mui/material/TableHead';
 import TableRow from '@mui/material/TableRow';
 import Typography from '@mui/material/Typography';
 import IconButton from '@mui/material/IconButton';
@@ -12,15 +9,15 @@ import KeyboardArrowUpIcon from '@mui/icons-material/KeyboardArrowUp';
 import Collapse from '@mui/material/Collapse';
 
 import "bootstrap-icons/font/bootstrap-icons.css";
-import "./data-table.css"
-import { ClientTaskLocalStorageData, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from '../../custom-types';
+import "./data-table.css";
+import { PocketData } from '../../custom-types';
 import { calculateColorWithAlpha } from './tools';
 import { Button } from '@mui/material';
-import { downloadDockingResult } from '../../tasks/server-docking-task';
+import DataTableRowDetails from "./data-table-row-details";
 
-export default class DataTableRow extends React.Component<{ 
-    pocket: PocketData, 
-    dense: boolean, 
+export default class DataTableRow extends React.Component<{
+    pocket: PocketData,
+    dense: boolean,
     emptyRows: number,
     hasConservation: boolean,
     hasAlphaFold: boolean,
@@ -28,7 +25,7 @@ export default class DataTableRow extends React.Component<{
     showOnlyPocket: (index: number) => void,
     focusPocket: (index: number) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
-    setTab: (tab: number, initialPocket?: number) => void
+    setTab: (tab: number, initialPocket?: number) => void;
 }, {
     open: boolean,
     index: number,
@@ -49,11 +46,10 @@ export default class DataTableRow extends React.Component<{
         this.showOnlyClick = this.showOnlyClick.bind(this);
         this.togglePocketVisibility = this.togglePocketVisibility.bind(this);
         this.handleCreateTask = this.handleCreateTask.bind(this);
-        this.handleResultClick = this.handleResultClick.bind(this);
     }
 
     setOpen() {
-        this.setState({open: !this.state.open});
+        this.setState({ open: !this.state.open });
     }
 
     onPocketMouseEnter() {
@@ -93,138 +89,85 @@ export default class DataTableRow extends React.Component<{
         this.props.setTab(2, Number(this.props.pocket.rank));
     }
 
-    handleResultClick(serverTask: ServerTaskLocalStorageData) {
-        switch(serverTask.type) {
-            case ServerTaskType.Docking:
-                downloadDockingResult(serverTask.params, serverTask.responseData.url);
-                break;
-            default:
-                break;
-        }
-    }
-
     render() {
         const pocket = this.props.pocket;
         if (pocket.isVisible === undefined) { //for pockets that load for the first time
             pocket.isVisible = true;
         }
 
-        let serverTasks = localStorage.getItem("serverTasks");
-        if(!serverTasks) serverTasks = "[]";
-        const serverTasksParsed: ServerTaskLocalStorageData[] = JSON.parse(serverTasks);
-
-        let clientTasks = localStorage.getItem("clientTasks");
-        if(!clientTasks) clientTasks = "[]";
-        const clientTasksParsed: ClientTaskLocalStorageData[] = JSON.parse(clientTasks);
-
-        return(
+        return (
             <React.Fragment>
                 <TableRow sx={{ '& > *': { borderBottom: 'unset' } }}>
-                <TableCell>
-                    <IconButton
-                    aria-label="expand row"
-                    size="small"
-                    onClick={() => this.setOpen()}
-                    >
-                    {this.state.open ? <KeyboardArrowUpIcon /> : <KeyboardArrowDownIcon />}
-                    </IconButton>
-                </TableCell>
-                <TableCell component="th" scope="row" style={{
-                    "backgroundColor": (pocket.isVisible || pocket.isVisible === undefined) ? calculateColorWithAlpha(0.75, this.props.pocket.color!) : "#ffffff"
-                }}>
-                    {pocket.rank}
-                </TableCell>
-                <TableCell align="right">{pocket.score}</TableCell>
-                <TableCell align="right">{pocket.probability}</TableCell>
-                {
-                //<TableCell align="right" style={{backgroundColor: "#" + row.color}}>{row.color}</TableCell>
-                }
-                <TableCell align="right">{pocket.residues.length}</TableCell>
-                {this.props.hasConservation && <TableCell align="right">{pocket.avgConservation}</TableCell>}
-                {this.props.hasAlphaFold && <TableCell align="right">{pocket.avgAlphaFold}</TableCell>}
+                    <TableCell>
+                        <IconButton
+                            aria-label="expand row"
+                            size="small"
+                            onClick={() => this.setOpen()}
+                        >
+                            {this.state.open ? <KeyboardArrowUpIcon /> : <KeyboardArrowDownIcon />}
+                        </IconButton>
+                    </TableCell>
+                    <TableCell component="th" scope="row" style={{
+                        "backgroundColor": (pocket.isVisible || pocket.isVisible === undefined) ? calculateColorWithAlpha(0.75, this.props.pocket.color!) : "#ffffff"
+                    }}>
+                        {pocket.rank}
+                    </TableCell>
+                    <TableCell align="right">{pocket.score}</TableCell>
+                    <TableCell align="right">{pocket.probability}</TableCell>
+                    {
+                        //<TableCell align="right" style={{backgroundColor: "#" + row.color}}>{row.color}</TableCell>
+                    }
+                    <TableCell align="right">{pocket.residues.length}</TableCell>
+                    {this.props.hasConservation && <TableCell align="right">{pocket.avgConservation}</TableCell>}
+                    {this.props.hasAlphaFold && <TableCell align="right">{pocket.avgAlphaFold}</TableCell>}
                 </TableRow>
                 <TableRow>
-                <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={6}>
-                    <Collapse in={this.state.open} timeout="auto" unmountOnExit>
-                    <Box sx={{ margin: 1 }}>
-                        <Typography variant="h6" gutterBottom component="div">
-                        Pocket {pocket.rank}
-                        </Typography>
-                        <div>
-                            <button
-                                type="button"
-                                title="Show only this pocket"
-                                className="btn btn-outline-secondary btnIcon"
-                                onClick={this.showOnlyClick}
-                            >
-                                <i className="bi bi-eye" style={{"width": "1em"}}></i>
-                            </button>
-                            <button
-                                type="button"
-                                style={{
-                                    "display": pocket.isVisible ? "inline" : "none",
-                                }}
-                                title="Focus/highlight to this pocket."
-                                className="btn btn-outline-secondary btnIcon"
-                                onClick={this.onPocketClick}
-                                onMouseEnter={this.onPocketMouseEnter}
-                                onMouseLeave={this.onPocketMouseLeave}
-                                >
-                                <i className="bi bi-search" style={{"width": "1em"}}></i>
-                            </button>
-                            <button
-                                type="button"
-                                title="Show / Hide pocket."
-                                className="btn btn-outline-secondary btnIcon"
-                                onClick={this.togglePocketVisibility}>
-                                {pocket.isVisible ?
-                                <i className="bi bi-x-circle" style={{"width": "1em"}}></i>
-                                : 
-                                <i className="bi bi-check-circle" style={{"width": "1em"}}></i>
-                                }
-                            </button>
-                            <Button variant="outlined" onClick={this.handleCreateTask}>Create task</Button>
-                        </div>
-                        <h4>Tasks</h4>
-                        <Table size="small">
-                        <TableHead>
-                            <TableRow>
-                            <TableCell>Type</TableCell>
-                            <TableCell>Name</TableCell>
-                            <TableCell>Timestamp</TableCell>
-                            <TableCell>Status/result</TableCell>
-                            </TableRow>
-                        </TableHead>
-                        <TableBody>
-                            {clientTasksParsed.map((row: ClientTaskLocalStorageData) => {
-                                if(row.pocket === Number(pocket.rank)) {
-                                    return (
-                                        <TableRow key={row.pocket}>
-                                            <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
-                                            <TableCell>{"-"}</TableCell>
-                                            <TableCell>{"-"}</TableCell>
-                                            <TableCell>{row.data}</TableCell>
-                                        </TableRow>
-                                    )
-                                }
-                            })}
-                            {serverTasksParsed.map((row: ServerTaskLocalStorageData) => {
-                                if(row.pocket === Number(pocket.rank)) {
-                                    return (
-                                        <TableRow key={row.pocket}>
-                                            <TableCell>{ServerTaskTypeDescriptors[row.type]}</TableCell>
-                                            <TableCell>{row.name}</TableCell>
-                                            <TableCell>{row.created}</TableCell>
-                                            <TableCell>{row.status === "successful" ? <span onClick={() => this.handleResultClick(row)} style={{color: "blue", textDecoration: "underline", cursor: "pointer"}}>successful</span> : row.status}</TableCell>
-                                        </TableRow>
-                                    )
-                                }
-                            })}
-                        </TableBody>
-                        </Table>
-                    </Box>
-                    </Collapse>
-                </TableCell>
+                    <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={6}>
+                        <Collapse in={this.state.open} timeout="auto" unmountOnExit>
+                            <Box sx={{ margin: 1 }}>
+                                <Typography variant="h6" gutterBottom component="div">
+                                    Pocket {pocket.rank}
+                                </Typography>
+                                <div>
+                                    <button
+                                        type="button"
+                                        title="Show only this pocket"
+                                        className="btn btn-outline-secondary btnIcon"
+                                        onClick={this.showOnlyClick}
+                                    >
+                                        <i className="bi bi-eye" style={{ "width": "1em" }}></i>
+                                    </button>
+                                    <button
+                                        type="button"
+                                        style={{
+                                            "display": pocket.isVisible ? "inline" : "none",
+                                        }}
+                                        title="Focus/highlight to this pocket."
+                                        className="btn btn-outline-secondary btnIcon"
+                                        onClick={this.onPocketClick}
+                                        onMouseEnter={this.onPocketMouseEnter}
+                                        onMouseLeave={this.onPocketMouseLeave}
+                                    >
+                                        <i className="bi bi-search" style={{ "width": "1em" }}></i>
+                                    </button>
+                                    <button
+                                        type="button"
+                                        title="Show / Hide pocket."
+                                        className="btn btn-outline-secondary btnIcon"
+                                        onClick={this.togglePocketVisibility}>
+                                        {pocket.isVisible ?
+                                            <i className="bi bi-x-circle" style={{ "width": "1em" }}></i>
+                                            :
+                                            <i className="bi bi-check-circle" style={{ "width": "1em" }}></i>
+                                        }
+                                    </button>
+                                    <Button variant="outlined" onClick={this.handleCreateTask}>Create task</Button>
+                                </div>
+                                <h4>Tasks</h4>
+                                <DataTableRowDetails pocket={pocket} />
+                            </Box>
+                        </Collapse>
+                    </TableCell>
                 </TableRow>
             </React.Fragment>
         );
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index aeb71847..1ab3d929 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -178,7 +178,7 @@ export default function EnhancedTable(props: {
         <TableHeading />
         <TableContainer>
           <Table
-            aria-labelledby="tableTitle"
+            className='pocket-table'
             size={dense ? 'small' : 'medium'}
           >
             <EnhancedTableHead
@@ -187,15 +187,12 @@ export default function EnhancedTable(props: {
               onRequestSort={handleRequestSort}
               rowCount={props.pockets.length}
             />
-            <TableBody>
-              {visibleRows.map((row, index) => {
-                return (
+            <TableBody className='pocket-table-body'>
+              {visibleRows.map((row, index) => (
                   <DataTableRow key={row.name} pocket={row} dense={dense} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold} 
                   setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
-                  highlightPocket={props.highlightPocket} setTab={props.setTab}
-                  />
-                );
-              })}
+                  highlightPocket={props.highlightPocket} setTab={props.setTab} />
+              ))}
               {emptyRows > 0 && (
                 <TableRow
                   style={{
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index 523a72b2..e11f53d2 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -11,9 +11,9 @@ import TasksTab from "./tasks-tab";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 
 interface TabPanelProps {
-  children?: React.ReactNode;
-  index: number;
-  value: number;
+    children?: React.ReactNode;
+    index: number;
+    value: number;
 }
 
 export default function BasicTabs(props: {
@@ -26,57 +26,57 @@ export default function BasicTabs(props: {
     plugin: PluginUIContext,
     tab: number,
     setTab: (tab: number, initialPocket?: number) => void,
-    initialPocket: number
-  }) {
+    initialPocket: number;
+}) {
 
-  const handleChange = (event: React.SyntheticEvent, newValue: number) => {
-    props.setTab(newValue);
-  };
+    const handleChange = (event: React.SyntheticEvent, newValue: number) => {
+        props.setTab(newValue);
+    };
 
-  const tabNames = ["Pockets", "Info", "Tasks"];
+    const tabNames = ["Pockets", "Info", "Tasks"];
 
-  return (
-    <Box sx={{ width: '100%' }}>
-      <Box sx={{ borderBottom: 1, borderColor: 'divider' }}>
-        <Tabs value={props.tab} onChange={handleChange} aria-label="Pocket tools tabs">
-          {tabNames.map((name, index) => {
-              return <Tab key={index} {...tabProperties(index, name)} />
-          })}
-        </Tabs>
-      </Box>
-      <CustomTabPanel value={props.tab} index={0}>
-        <EnhancedTable pockets={props.pockets} setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} 
-        focusPocket={props.focusPocket} highlightPocket={props.highlightPocket} setTab={props.setTab}/>
-      </CustomTabPanel>
-      <CustomTabPanel value={props.tab} index={1}>
-        <PredictionInfoTab predictionInfo={props.predictionInfo} />
-      </CustomTabPanel>
-      <CustomTabPanel value={props.tab} index={2}>
-        <TasksTab pockets={props.pockets} predictionInfo={props.predictionInfo} plugin={props.plugin} initialPocket={props.initialPocket} />
-      </CustomTabPanel>
-    </Box>
-  );
+    return (
+        <Box sx={{ width: '100%' }}>
+            <Box sx={{ borderBottom: 1, borderColor: 'divider' }}>
+                <Tabs value={props.tab} onChange={handleChange} aria-label="Pocket tools tabs">
+                    {tabNames.map((name, index) => {
+                        return <Tab key={index} {...tabProperties(index, name)} />;
+                    })}
+                </Tabs>
+            </Box>
+            <CustomTabPanel value={props.tab} index={0}>
+                <EnhancedTable pockets={props.pockets} setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket}
+                    focusPocket={props.focusPocket} highlightPocket={props.highlightPocket} setTab={props.setTab} />
+            </CustomTabPanel>
+            <CustomTabPanel value={props.tab} index={1}>
+                <PredictionInfoTab predictionInfo={props.predictionInfo} />
+            </CustomTabPanel>
+            <CustomTabPanel value={props.tab} index={2}>
+                <TasksTab pockets={props.pockets} predictionInfo={props.predictionInfo} plugin={props.plugin} initialPocket={props.initialPocket} />
+            </CustomTabPanel>
+        </Box>
+    );
 }
 
 function tabProperties(index: number, label: string) {
-  return {
-    id: `simple-tab-${index}`,
-    label: label
-  };
+    return {
+        id: `simple-tab-${index}`,
+        label: label
+    };
 }
 
 function CustomTabPanel(props: TabPanelProps) {
-  const { children, value, index, ...other } = props;
+    const { children, value, index, ...other } = props;
 
-  return (
-    <div
-      role="tabpanel"
-      hidden={value !== index}
-      id={`simple-tabpanel-${index}`}
-      aria-labelledby={`simple-tab-${index}`}
-      {...other}
-    >
-      {value === index && children}
-    </div>
-  );
+    return (
+        <div
+            role="tabpanel"
+            hidden={value !== index}
+            id={`simple-tabpanel-${index}`}
+            aria-labelledby={`simple-tab-${index}`}
+            {...other}
+        >
+            {value === index && children}
+        </div>
+    );
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/prediction-info-tab.tsx b/frontend/client/viewer/components/prediction-info-tab.tsx
index ab63d4ca..ded6d179 100644
--- a/frontend/client/viewer/components/prediction-info-tab.tsx
+++ b/frontend/client/viewer/components/prediction-info-tab.tsx
@@ -1,17 +1,17 @@
 import React from "react";
 import { PredictionInfo } from "../../prankweb-api";
 
-export default function PredictionInfoTab(props: {predictionInfo: PredictionInfo}) {
+export default function PredictionInfoTab(props: { predictionInfo: PredictionInfo; }) {
     const pInfo = props.predictionInfo;
     const isUserProvided = pInfo.database.includes("user-upload");
     const isPredicted = pInfo.metadata.predictedStructure === true;
-    
+
     let url = "";
 
-    if(isPredicted) {
+    if (isPredicted) {
         url = `https://alphafold.ebi.ac.uk/entry/${pInfo.metadata.predictionName}`;
     }
-    else if(!isUserProvided) { //this means that the structure is experimental
+    else if (!isUserProvided) { //this means that the structure is experimental
         url = `https://www.rcsb.org/structure/${pInfo.metadata.predictionName}`;
     }
 
@@ -30,5 +30,5 @@ export default function PredictionInfoTab(props: {predictionInfo: PredictionInfo
                 TODO: here we should add something about the prediction model (P2Rank version etc.)
             </ul>
         </div>
-    )
+    );
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index f6c63dbe..cbaa8eb4 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -25,13 +25,13 @@ enum TaskType {
 
 type TaskTypeMenuItem = {
     id: number,
-    specificType: ServerTaskType | ClientTaskType
+    specificType: ServerTaskType | ClientTaskType;
     type: TaskType,
     name: string,
-    compute: (params: string, customName: string, pocketIndex: number) => void
-}
+    compute: (params: string, customName: string, pocketIndex: number) => void;
+};
 
-export default function TasksTab(props: {pockets: PocketData[], predictionInfo: PredictionInfo, plugin: PluginUIContext, initialPocket: number}) {
+export default function TasksTab(props: { pockets: PocketData[], predictionInfo: PredictionInfo, plugin: PluginUIContext, initialPocket: number; }) {
     const tasks: TaskTypeMenuItem[] = [
         {
             id: 1,
@@ -43,7 +43,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
 
                 promise.then((task: ClientTask) => {
                     let savedTasks = localStorage.getItem("clientTasks");
-                    if(!savedTasks) savedTasks = "[]";
+                    if (!savedTasks) savedTasks = "[]";
                     const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
 
                     tasks.push({
@@ -66,7 +66,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                 const promise = getDockingTaskCount(props.predictionInfo, props.pockets[pocketIndex]);
                 promise.then((task: ClientTask) => {
                     let savedTasks = localStorage.getItem("clientTasks");
-                    if(!savedTasks) savedTasks = "[]";
+                    if (!savedTasks) savedTasks = "[]";
                     const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
 
                     tasks.push({
@@ -87,7 +87,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
             name: "Docking",
             compute: (params, customName, pocketIndex) => {
                 let savedTasks = localStorage.getItem("serverTasks");
-                if(!savedTasks) savedTasks = "[]";
+                if (!savedTasks) savedTasks = "[]";
                 const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
                 tasks.push({
                     "name": customName,
@@ -122,28 +122,28 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
     const handleSubmitButton = async () => {
         task.compute(parameters, name, pocketNumber - 1);
         setTimeout(forceComponentUpdate, 250);
-    }
+    };
 
     const forceComponentUpdate = () => {
         setForceUpdate(prevState => prevState + 1);
-    }
+    };
 
     const handleResultClick = (serverTask: ServerTaskLocalStorageData) => {
-        switch(serverTask.type) {
+        switch (serverTask.type) {
             case ServerTaskType.Docking:
                 downloadDockingResult(serverTask.params, serverTask.responseData.url);
                 break;
             default:
                 break;
         }
-    }
+    };
 
     let savedTasks = localStorage.getItem("serverTasks");
-    if(!savedTasks) savedTasks = "[]";
+    if (!savedTasks) savedTasks = "[]";
     const tasksFromLocalStorage: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
 
     let savedClientTasks = localStorage.getItem("clientTasks");
-    if(!savedClientTasks) savedClientTasks = "[]";
+    if (!savedClientTasks) savedClientTasks = "[]";
     const finishedClientTasks: ClientTaskLocalStorageData[] = JSON.parse(savedClientTasks);
 
     return (
@@ -155,69 +155,69 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                     <tbody>
                         <tr>
                             <td>
-                            <FormControl sx={{minWidth: "15rem", margin: "0.5rem"}}>
-                                <InputLabel>Task type</InputLabel>
-                                <Select
-                                    labelId="task"
-                                    id="select-task-create-type"
-                                    value={task?.id.toString() || ""}
-                                    label="Task type"
-                                    onChange={handleTaskTypeChange}
-                                >
-                                    {tasks.map((task: TaskTypeMenuItem) => <MenuItem value={task.id} key={task.id}>{task.name}</MenuItem>)}
-                                </Select>
-                            </FormControl>
+                                <FormControl sx={{ minWidth: "15rem", margin: "0.5rem" }}>
+                                    <InputLabel>Task type</InputLabel>
+                                    <Select
+                                        labelId="task"
+                                        id="select-task-create-type"
+                                        value={task?.id.toString() || ""}
+                                        label="Task type"
+                                        onChange={handleTaskTypeChange}
+                                    >
+                                        {tasks.map((task: TaskTypeMenuItem) => <MenuItem value={task.id} key={task.id}>{task.name}</MenuItem>)}
+                                    </Select>
+                                </FormControl>
                             </td>
                             <td>
-                            <FormControl sx={{minWidth: "15rem", margin: "0.5rem"}}>
-                                <InputLabel>Pocket number</InputLabel>
-                                <Select
-                                    labelId="pocket-number"
-                                    id="select-pocket-number"
-                                    value={pocketNumber.toString()}
-                                    label="Pocket number"
-                                    onChange={handlePocketNumberChange}
-                                >
-                                    {props.pockets.map((pocket: PocketData) => <MenuItem value={pocket.rank} key={pocket.rank}>{pocket.rank}</MenuItem>)}
-                                </Select>
-                            </FormControl>
+                                <FormControl sx={{ minWidth: "15rem", margin: "0.5rem" }}>
+                                    <InputLabel>Pocket number</InputLabel>
+                                    <Select
+                                        labelId="pocket-number"
+                                        id="select-pocket-number"
+                                        value={pocketNumber.toString()}
+                                        label="Pocket number"
+                                        onChange={handlePocketNumberChange}
+                                    >
+                                        {props.pockets.map((pocket: PocketData) => <MenuItem value={pocket.rank} key={pocket.rank}>{pocket.rank}</MenuItem>)}
+                                    </Select>
+                                </FormControl>
                             </td>
                         </tr>
 
                         {task?.type === TaskType.Server &&
-                        <tr>
-                            <td>
-                                <FormControl sx={{minWidth: "15rem", margin: "0.5rem"}}>
-                                    <TextField
-                                        label="Enter task parameters"
-                                        multiline
-                                        maxRows={8}
-                                        variant="standard"
-                                        value={parameters}
-                                        onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
-                                            setParameters(event.target.value);
-                                        }}
-                                    />
-                                </FormControl>
-                            </td>
-                            <td>
-                                <FormControl sx={{minWidth: "15rem", margin: "0.5rem"}}>
-                                    <TextField
-                                        label="Enter task name"
-                                        variant="standard"
-                                        value={name}
-                                        onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
-                                            setName(event.target.value);
-                                        }}
-                                    />
-                                </FormControl>
-                            </td>
-                        </tr>}
+                            <tr>
+                                <td>
+                                    <FormControl sx={{ minWidth: "15rem", margin: "0.5rem" }}>
+                                        <TextField
+                                            label="Enter task parameters"
+                                            multiline
+                                            maxRows={8}
+                                            variant="standard"
+                                            value={parameters}
+                                            onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
+                                                setParameters(event.target.value);
+                                            }}
+                                        />
+                                    </FormControl>
+                                </td>
+                                <td>
+                                    <FormControl sx={{ minWidth: "15rem", margin: "0.5rem" }}>
+                                        <TextField
+                                            label="Enter task name"
+                                            variant="standard"
+                                            value={name}
+                                            onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
+                                                setName(event.target.value);
+                                            }}
+                                        />
+                                    </FormControl>
+                                </td>
+                            </tr>}
 
                         <tr>
                             <td></td>
                             <td>
-                                <Button variant="contained" sx={{marginTop: "1rem", margin: "0.5rem"}} onClick={handleSubmitButton}>Create task</Button>
+                                <Button variant="contained" sx={{ marginTop: "1rem", margin: "0.5rem" }} onClick={handleSubmitButton}>Create task</Button>
                             </td>
                         </tr>
                     </tbody>
@@ -229,11 +229,11 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                     <Table size="small">
                         <TableHead>
                             <TableRow>
-                            <TableCell>Type</TableCell>
-                            <TableCell>Name</TableCell>
-                            <TableCell>Timestamp</TableCell>
-                            <TableCell>Pocket</TableCell>
-                            <TableCell>Status/result</TableCell>
+                                <TableCell>Type</TableCell>
+                                <TableCell>Name</TableCell>
+                                <TableCell>Timestamp</TableCell>
+                                <TableCell>Pocket</TableCell>
+                                <TableCell>Status/result</TableCell>
                             </TableRow>
                         </TableHead>
                         <TableBody>
@@ -246,7 +246,7 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                                         <TableCell>{task.pocket}</TableCell>
                                         <TableCell>{task.data}</TableCell>
                                     </TableRow>
-                                )
+                                );
                             })}
                             {tasksFromLocalStorage.map((task: ServerTaskLocalStorageData, i: number) => {
                                 return (
@@ -255,14 +255,14 @@ export default function TasksTab(props: {pockets: PocketData[], predictionInfo:
                                         <TableCell>{task.name}</TableCell>
                                         <TableCell>{task.created}</TableCell>
                                         <TableCell>{task.pocket}</TableCell>
-                                        <TableCell>{task.status === "successful" ? <span onClick={() => handleResultClick(task)} style={{color: "blue", textDecoration: "underline", cursor: "pointer"}}>successful</span> : task.status}</TableCell>
+                                        <TableCell>{task.status === "successful" ? <span onClick={() => handleResultClick(task)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : task.status}</TableCell>
                                     </TableRow>
-                                )
+                                );
                             })}
                         </TableBody>
                     </Table>
                 </div>
             </div>
         </div>
-    )
+    );
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/tools.ts b/frontend/client/viewer/components/tools.ts
index 10343bd4..1f02bdc6 100644
--- a/frontend/client/viewer/components/tools.ts
+++ b/frontend/client/viewer/components/tools.ts
@@ -1,12 +1,12 @@
 export type Order = 'asc' | 'desc';
 
 export function getComparator<Key extends keyof any>(
-  order: Order,
-  orderBy: Key,
+    order: Order,
+    orderBy: Key,
 ) {
-  return order === 'desc'
-    ? (a: any, b: any) => descendingComparator(a, b, orderBy)
-    : (a: any, b: any) => -descendingComparator(a, b, orderBy);
+    return order === 'desc'
+        ? (a: any, b: any) => descendingComparator(a, b, orderBy)
+        : (a: any, b: any) => -descendingComparator(a, b, orderBy);
 }
 
 function descendingComparator<T>(a: T, b: T, orderBy: keyof T) {
@@ -16,21 +16,21 @@ function descendingComparator<T>(a: T, b: T, orderBy: keyof T) {
     //if the compared properties may be converted to numbers, then treat them so
     //this is because we store some numbers as strings...
     if (!isNaN(aToCompare) && !isNaN(bToCompare)) {
-      aToCompare = Number(aToCompare);
-      bToCompare = Number(bToCompare);
+        aToCompare = Number(aToCompare);
+        bToCompare = Number(bToCompare);
     }
 
     //if the compared properties are arrays, then compare their lengths
     if (Array.isArray(aToCompare) && Array.isArray(bToCompare)) {
-      aToCompare = aToCompare.length;
-      bToCompare = bToCompare.length;
+        aToCompare = aToCompare.length;
+        bToCompare = bToCompare.length;
     }
 
     if (bToCompare < aToCompare) {
-      return -1;
+        return -1;
     }
     if (bToCompare > aToCompare) {
-      return 1;
+        return 1;
     }
     return 0;
 }
@@ -42,9 +42,9 @@ function descendingComparator<T>(a: T, b: T, orderBy: keyof T) {
 * @returns Calculated color in the format rgba(R,G,B,alpha)
 */
 export function calculateColorWithAlpha(alpha: number, bgColor: string) {
-  const color = (bgColor.charAt(0) === '#') ? bgColor.substring(1, 7) : bgColor;
-  const r = parseInt(color.substring(0, 2), 16); // hexToR
-  const g = parseInt(color.substring(2, 4), 16); // hexToG
-  const b = parseInt(color.substring(4, 6), 16); // hexToB
-  return `rgba(${r},${g},${b},${alpha})`;
+    const color = (bgColor.charAt(0) === '#') ? bgColor.substring(1, 7) : bgColor;
+    const r = parseInt(color.substring(0, 2), 16); // hexToR
+    const g = parseInt(color.substring(2, 4), 16); // hexToG
+    const b = parseInt(color.substring(4, 6), 16); // hexToB
+    return `rgba(${r},${g},${b},${alpha})`;
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/visualization-tool-box.tsx b/frontend/client/viewer/components/visualization-tool-box.tsx
index 3bb3950b..d5d5cac4 100644
--- a/frontend/client/viewer/components/visualization-tool-box.tsx
+++ b/frontend/client/viewer/components/visualization-tool-box.tsx
@@ -1,7 +1,7 @@
 import { Box, Button, FormControl, FormHelperText, InputLabel, MenuItem, Select } from "@mui/material";
 import React from "react";
 
-import "./visualization-tool-box.css"
+import "./visualization-tool-box.css";
 import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData } from "../../custom-types";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { RcsbFv } from "@rcsb/rcsb-saguaro";
@@ -24,7 +24,7 @@ export class VisualizationToolBox extends React.Component<{
     polymerView: PolymerViewType,
     pocketsView: PocketsViewType,
     polymerColor: PolymerColorType,
-    isShowOnlyPredicted: boolean
+    isShowOnlyPredicted: boolean;
 }> {
 
     constructor(props: any) {
@@ -42,7 +42,7 @@ export class VisualizationToolBox extends React.Component<{
             pocketsView: this.props.pocketsView,
             polymerColor: this.props.polymerColor,
             isShowOnlyPredicted: false
-        }
+        };
     }
 
     vh(percent: number) {
@@ -52,143 +52,143 @@ export class VisualizationToolBox extends React.Component<{
 
     toggle1DViewer() {
         const viewer1D = document.getElementById("application-rcsb");
-        if(!viewer1D) return;
+        if (!viewer1D) return;
         viewer1D.style.display = viewer1D.style.display === "none" ? "block" : "none";
 
         const viewer3D = document.getElementById("application-molstar");
-        if(!viewer3D) return;
+        if (!viewer3D) return;
         //be aware that the heights should correspond to the original viewer heights defined in CSS
         //55vh is the default height of the 3D viewer
         viewer3D.style.height = viewer3D.style.height === "85%" ? "55vh" : "85%";
     }
 
     scoresDataAvailable(data: number[] | undefined) {
-        if(data === undefined) return false;
+        if (data === undefined) return false;
         return !data.every((value) => value === 0); //if every value is 0, then we consider that data is not available
     }
 
     //We need to track changes both in the parent and in the child component.
     changePolymerView(polymerView: PolymerViewType) {
-        this.setState({polymerView: polymerView});
+        this.setState({ polymerView: polymerView });
         this.props.onPolymerViewChange(polymerView);
     }
 
     changePocketsView(pocketsView: PocketsViewType) {
-        this.setState({pocketsView: pocketsView});
+        this.setState({ pocketsView: pocketsView });
         this.props.onPocketsViewChange(pocketsView);
     }
 
     changePolymerColor(polymerColor: PolymerColorType) {
-        this.setState({polymerColor: polymerColor});
+        this.setState({ polymerColor: polymerColor });
         this.props.onPolymerColorChange(polymerColor);
     }
 
     changeShowConfident() {
-        this.setState({isShowOnlyPredicted: !this.state.isShowOnlyPredicted});
+        this.setState({ isShowOnlyPredicted: !this.state.isShowOnlyPredicted });
         this.props.onShowConfidentChange();
     }
 
     render() {
         return (
-        <div className="visualization-toolbox-container">
-            <div className="visualization-toolbox-row">
-                <div className="visualization-toolbox-option">
-                    <div className="visualization-toolbox-option-description">
-                        <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.toggle1DViewer}>
-                            Toggle
-                        </Button>
-                    </div>
-                </div>
-
-                <div className="visualization-toolbox-option">
-                    <div className="visualization-toolbox-option-description">
-                        <Button variant="outlined" color="primary" className="visualization-toolbox-button">
-                        <a href={this.props.downloadUrl} download={this.props.downloadAs} className="visualization-toolbox-option-link">
-                            Download
-                        </a>
-                        </Button>
+            <div className="visualization-toolbox-container">
+                <div className="visualization-toolbox-row">
+                    <div className="visualization-toolbox-option">
+                        <div className="visualization-toolbox-option-description">
+                            <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.toggle1DViewer}>
+                                Toggle
+                            </Button>
+                        </div>
                     </div>
-                </div>
 
-                {this.props.isPredicted && (
                     <div className="visualization-toolbox-option">
                         <div className="visualization-toolbox-option-description">
-                            <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.changeShowConfident}>
-                                {this.state.isShowOnlyPredicted ? "Show all regions" : "Show confident regions"}
+                            <Button variant="outlined" color="primary" className="visualization-toolbox-button">
+                                <a href={this.props.downloadUrl} download={this.props.downloadAs} className="visualization-toolbox-option-link">
+                                    Download
+                                </a>
                             </Button>
                         </div>
                     </div>
-                )}
-            </div>
 
-            <div className="visualization-toolbox-row">
-                <div className="visualization-toolbox-option">
-                    <div className="visualization-toolbox-option-description">
-                    <Box>
-                        <FormControl size="small">
-                            <InputLabel id="protein-select-label">Protein visualization</InputLabel>
-                            <Select
-                                labelId="protein-select-label"
-                                id="protein-select"
-                                value={this.state.polymerView}
-                                label="Protein visualization"
-                                onChange={(event) => this.changePolymerView(event.target.value as PolymerViewType)}
-                            >
-                            <MenuItem value={PolymerViewType.Atoms}>Balls and Sticks</MenuItem>
-                            <MenuItem value={PolymerViewType.Gaussian_Surface}>Surface</MenuItem>
-                            <MenuItem value={PolymerViewType.Cartoon}>Cartoon</MenuItem>
-                            </Select>
-                        </FormControl>
-                    </Box>
-                    </div>
+                    {this.props.isPredicted && (
+                        <div className="visualization-toolbox-option">
+                            <div className="visualization-toolbox-option-description">
+                                <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.changeShowConfident}>
+                                    {this.state.isShowOnlyPredicted ? "Show all regions" : "Show confident regions"}
+                                </Button>
+                            </div>
+                        </div>
+                    )}
                 </div>
 
-                <div className="visualization-toolbox-option">
-                    <div className="visualization-toolbox-option-description">
-                    <Box>
-                        <FormControl size="small">
-                            <InputLabel id="pockets-color-select-label">Pockets visualization (color by)</InputLabel>
-                            <Select
-                                labelId="pockets-color-select-label"
-                                id="pockets-color-select"
-                                value={this.state.pocketsView}
-                                label="Pockets visualization (color by)"
-                                onChange={(event) => this.changePocketsView(event.target.value as PocketsViewType)}
-                            >
-                            <MenuItem value={PocketsViewType.Ball_Stick_Atoms_Color}>Balls and Sticks (atoms)</MenuItem>
-                            <MenuItem value={PocketsViewType.Ball_Stick_Residues_Color}>Balls and Sticks (residues)</MenuItem>
-                            <MenuItem value={PocketsViewType.Surface_Atoms_Color}>Surface (atoms)</MenuItem>
-                            <MenuItem value={PocketsViewType.Surface_Residues_Color}>Surface (residues)</MenuItem>
-                            </Select>
-                        </FormControl>
-                    </Box>
+                <div className="visualization-toolbox-row">
+                    <div className="visualization-toolbox-option">
+                        <div className="visualization-toolbox-option-description">
+                            <Box>
+                                <FormControl size="small">
+                                    <InputLabel id="protein-select-label">Protein visualization</InputLabel>
+                                    <Select
+                                        labelId="protein-select-label"
+                                        id="protein-select"
+                                        value={this.state.polymerView}
+                                        label="Protein visualization"
+                                        onChange={(event) => this.changePolymerView(event.target.value as PolymerViewType)}
+                                    >
+                                        <MenuItem value={PolymerViewType.Atoms}>Balls and Sticks</MenuItem>
+                                        <MenuItem value={PolymerViewType.Gaussian_Surface}>Surface</MenuItem>
+                                        <MenuItem value={PolymerViewType.Cartoon}>Cartoon</MenuItem>
+                                    </Select>
+                                </FormControl>
+                            </Box>
+                        </div>
                     </div>
-                </div>
 
-                <div className="visualization-toolbox-option">
-                    <div className="visualization-toolbox-option-description">
-                    <Box>
-                        <FormControl size="small">
-                            <InputLabel id="polymer-color-select-label">Polymer coloring</InputLabel>
-                            <Select
-                                labelId="pockets-color-select-label"
-                                id="pockets-color-select"
-                                value={this.state.polymerColor}
-                                label="Polymer coloring"
-                                onChange={(event) => this.changePolymerColor(event.target.value as PolymerColorType)}
-                            >
-                                <MenuItem value={PolymerColorType.Clean}>Clear</MenuItem>
-                            {this.scoresDataAvailable(this.props.predictionData.structure.scores.conservation) && 
-                                <MenuItem value={PolymerColorType.Conservation}>Conservation</MenuItem>}
-                            {this.scoresDataAvailable(this.props.predictionData.structure.scores.plddt) && 
-                                <MenuItem value={PolymerColorType.AlphaFold}>AlphaFold confidence</MenuItem>}
-                            </Select>
-                        </FormControl>
-                    </Box>
+                    <div className="visualization-toolbox-option">
+                        <div className="visualization-toolbox-option-description">
+                            <Box>
+                                <FormControl size="small">
+                                    <InputLabel id="pockets-color-select-label">Pockets visualization (color by)</InputLabel>
+                                    <Select
+                                        labelId="pockets-color-select-label"
+                                        id="pockets-color-select"
+                                        value={this.state.pocketsView}
+                                        label="Pockets visualization (color by)"
+                                        onChange={(event) => this.changePocketsView(event.target.value as PocketsViewType)}
+                                    >
+                                        <MenuItem value={PocketsViewType.Ball_Stick_Atoms_Color}>Balls and Sticks (atoms)</MenuItem>
+                                        <MenuItem value={PocketsViewType.Ball_Stick_Residues_Color}>Balls and Sticks (residues)</MenuItem>
+                                        <MenuItem value={PocketsViewType.Surface_Atoms_Color}>Surface (atoms)</MenuItem>
+                                        <MenuItem value={PocketsViewType.Surface_Residues_Color}>Surface (residues)</MenuItem>
+                                    </Select>
+                                </FormControl>
+                            </Box>
+                        </div>
+                    </div>
+
+                    <div className="visualization-toolbox-option">
+                        <div className="visualization-toolbox-option-description">
+                            <Box>
+                                <FormControl size="small">
+                                    <InputLabel id="polymer-color-select-label">Polymer coloring</InputLabel>
+                                    <Select
+                                        labelId="pockets-color-select-label"
+                                        id="pockets-color-select"
+                                        value={this.state.polymerColor}
+                                        label="Polymer coloring"
+                                        onChange={(event) => this.changePolymerColor(event.target.value as PolymerColorType)}
+                                    >
+                                        <MenuItem value={PolymerColorType.Clean}>Clear</MenuItem>
+                                        {this.scoresDataAvailable(this.props.predictionData.structure.scores.conservation) &&
+                                            <MenuItem value={PolymerColorType.Conservation}>Conservation</MenuItem>}
+                                        {this.scoresDataAvailable(this.props.predictionData.structure.scores.plddt) &&
+                                            <MenuItem value={PolymerColorType.AlphaFold}>AlphaFold confidence</MenuItem>}
+                                    </Select>
+                                </FormControl>
+                            </Box>
+                        </div>
                     </div>
                 </div>
             </div>
-        </div>
         );
     }
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/data-loader.ts b/frontend/client/viewer/data-loader.ts
index 39abb92f..5d3c60e2 100644
--- a/frontend/client/viewer/data-loader.ts
+++ b/frontend/client/viewer/data-loader.ts
@@ -2,7 +2,7 @@ import { getApiEndpoint } from "../prankweb-api";
 import { PluginUIContext } from 'molstar/lib/mol-plugin-ui/context';
 import { loadStructureIntoMolstar, createPocketsGroupFromJson, linkMolstarToRcsb, addPredictedPolymerRepresentation, showAllPocketsInRepresentation } from './molstar-visualise';
 import { PocketsViewType, PredictionData } from "../custom-types";
-import { initRcsb } from './rcsb-visualise'
+import { initRcsb } from './rcsb-visualise';
 import { RcsbFv } from "@rcsb/rcsb-saguaro";
 
 /**
@@ -14,32 +14,32 @@ import { RcsbFv } from "@rcsb/rcsb-saguaro";
  * @param predicted True if the structure is predicted
  * @returns An updated prediction and the Rcsb plugin
  */
-export async function sendDataToPlugins(molstarPlugin: PluginUIContext, database: string, identifier: string, structureName: string, predicted: boolean) : Promise<[PredictionData, RcsbFv]>{
+export async function sendDataToPlugins(molstarPlugin: PluginUIContext, database: string, identifier: string, structureName: string, predicted: boolean): Promise<[PredictionData, RcsbFv]> {
     const baseUrl: string = getApiEndpoint(database, identifier) + "/public";
 
     // Download pdb/mmcif and create a model in Mol*.
     const molData = await loadStructureIntoMolstar(molstarPlugin, `${baseUrl}/${structureName}`).then(result => result);
-    
+
     const structure = molData[1];
 
     // Download the prediction.
-    let prediction : PredictionData = await downloadJsonFromUrl(`${baseUrl}/prediction.json`);
+    let prediction: PredictionData = await downloadJsonFromUrl(`${baseUrl}/prediction.json`);
 
     // Initialize RCSB plugin + link it to Mol*.
-    const rcsbPlugin : RcsbFv = initRcsb(prediction, molstarPlugin);
+    const rcsbPlugin: RcsbFv = initRcsb(prediction, molstarPlugin);
 
     // Add pockets etc. from the prediction to Mol*.
     await createPocketsGroupFromJson(molstarPlugin, structure!, "Pockets", prediction);
 
     // Add predicted polymer representation.
-    if(predicted) await addPredictedPolymerRepresentation(molstarPlugin, prediction, structure!);
+    if (predicted) await addPredictedPolymerRepresentation(molstarPlugin, prediction, structure!);
 
     // Show only the wanted pocket representations.
     showAllPocketsInRepresentation(molstarPlugin, PocketsViewType.Surface_Atoms_Color);
 
     // Link Molstar to RCSB.
     linkMolstarToRcsb(molstarPlugin, prediction, rcsbPlugin);
-    
+
     // Compute average conservation for each pocket.
     prediction = computePocketConservationAndAFAverage(prediction);
 
@@ -53,7 +53,7 @@ export async function sendDataToPlugins(molstarPlugin: PluginUIContext, database
  * @returns Indices of the residues in the structure
  */
 function getResidueIndices(toBeFound: string[], allResidues: string[]) {
-    let final : number[] = [];
+    let final: number[] = [];
     toBeFound.forEach(residue => {
         let index = allResidues.indexOf(residue);
         if (index > -1) {
@@ -70,19 +70,19 @@ function getResidueIndices(toBeFound: string[], allResidues: string[]) {
  */
 function computePocketConservationAndAFAverage(data: PredictionData) {
     if (!data.structure.scores) {
-        data.pockets.forEach(pocket => {pocket.avgConservation = 0});
-        data.pockets.forEach(pocket => {pocket.avgAlphaFold = 0});
+        data.pockets.forEach(pocket => { pocket.avgConservation = 0; });
+        data.pockets.forEach(pocket => { pocket.avgAlphaFold = 0; });
     }
 
     data.pockets.forEach(pocket => {
         let avgConservation = 0;
         let avgAlphaFold = 0;
-        
+
         getResidueIndices(pocket.residues, data.structure.indices).forEach(index => {
-            if(data.structure.scores.conservation) {
+            if (data.structure.scores.conservation) {
                 avgConservation += data.structure.scores.conservation[index];
             }
-            if(data.structure.scores.plddt) {
+            if (data.structure.scores.plddt) {
                 avgAlphaFold += data.structure.scores.plddt[index];
             }
         });
@@ -95,7 +95,7 @@ function computePocketConservationAndAFAverage(data: PredictionData) {
     });
 
     return data;
-  }
+}
 
 /**
  * Attempts to download a JSON file from a given URL.
diff --git a/frontend/client/viewer/molstar-visualise.ts b/frontend/client/viewer/molstar-visualise.ts
index dd747c08..63691275 100644
--- a/frontend/client/viewer/molstar-visualise.ts
+++ b/frontend/client/viewer/molstar-visualise.ts
@@ -5,8 +5,8 @@ import { AlphaFoldColorsMolStar, AlphaFoldThresholdsMolStar, PredictionData, Poc
 import { StateTransforms } from "molstar/lib/mol-plugin-state/transforms";
 import { MolScriptBuilder as MS } from "molstar/lib/mol-script/language/builder";
 import { createStructureRepresentationParams } from "molstar/lib/mol-plugin-state/helpers/structure-representation-params";
-import { StructureSelection, QueryContext, StructureElement, StructureProperties, Unit, Bond } from "molstar/lib/mol-model/structure"
-import { Script } from "molstar/lib/mol-script/script"
+import { StructureSelection, QueryContext, StructureElement, StructureProperties, Unit, Bond } from "molstar/lib/mol-model/structure";
+import { Script } from "molstar/lib/mol-script/script";
 import { Canvas3D } from "molstar/lib/mol-canvas3d/canvas3d";
 import { RcsbFv } from '@rcsb/rcsb-saguaro';
 import { Loci } from "molstar/lib/mol-model/loci";
@@ -33,15 +33,15 @@ export async function loadStructureIntoMolstar(plugin: PluginUIContext, structur
     const data = await plugin.builders.data.download({
         url: Asset.Url(structureUrl),
         isBinary: false
-    }, {state: {isGhost: true}});
+    }, { state: { isGhost: true } });
 
     let trajectory;
-    if(structureUrl.endsWith("cif")) trajectory = await plugin.builders.structure.parseTrajectory(data, "mmcif");
+    if (structureUrl.endsWith("cif")) trajectory = await plugin.builders.structure.parseTrajectory(data, "mmcif");
     else trajectory = await plugin.builders.structure.parseTrajectory(data, "pdb");
 
     //create the initial model
     const model = await plugin.builders.structure.createModel(trajectory);
-    const structure : StateObjectSelector = await plugin.builders.structure.createStructure(model, {name: 'model', params: {}});
+    const structure: StateObjectSelector = await plugin.builders.structure.createStructure(model, { name: 'model', params: {} });
 
     //adds polymer representation
     const polymer = await plugin.builders.structure.tryCreateComponentStatic(structure, 'polymer');
@@ -50,17 +50,16 @@ export async function loadStructureIntoMolstar(plugin: PluginUIContext, structur
             type: PolymerViewType.Gaussian_Surface,
             representation: await plugin.builders.structure.representation.addRepresentation(polymer, {
                 type: 'gaussian-surface', //molecular-surface could be probably better, but is slower
-                color: 'uniform', colorParams: {value: Color(0xFFFFFF)},
+                color: 'uniform', colorParams: { value: Color(0xFFFFFF) },
                 ref: "polymer_gaussian"
             })
         });
 
         await plugin.builders.structure.representation.addRepresentation(polymer, {
-            type: 'ball-and-stick', 
-            color: 'uniform', colorParams: {value: Color(0xFFFFFF)},
+            type: 'ball-and-stick',
+            color: 'uniform', colorParams: { value: Color(0xFFFFFF) },
             ref: "polymer_balls"
-        }).then((e) => 
-        { 
+        }).then((e) => {
             //hide ball and stick representation
             polymerRepresentations.push({
                 type: PolymerViewType.Atoms,
@@ -70,11 +69,10 @@ export async function loadStructureIntoMolstar(plugin: PluginUIContext, structur
         });
 
         await plugin.builders.structure.representation.addRepresentation(polymer, {
-            type: 'cartoon', 
-            color: 'uniform', colorParams: {value: Color(0xFFFFFF)},
+            type: 'cartoon',
+            color: 'uniform', colorParams: { value: Color(0xFFFFFF) },
             ref: "polymer_cartoon"
-        }).then((e) => 
-        { 
+        }).then((e) => {
             //hide ball and stick representation
             polymerRepresentations.push({
                 type: PolymerViewType.Cartoon,
@@ -104,7 +102,7 @@ export async function loadStructureIntoMolstar(plugin: PluginUIContext, structur
 }
 
 /** Method returning log_x(y) */
-function getLogBaseX(x : number, y : number) { 
+function getLogBaseX(x: number, y: number) {
     return Math.log(y) / Math.log(x);
 }
 
@@ -118,10 +116,10 @@ function getLogBaseX(x : number, y : number) {
 export function updatePolymerView(value: PolymerViewType, plugin: PluginUIContext, showConfidentResidues: boolean) {
     //firstly check if the structure is a predicted one
     //and if we're supposed to show only confident residues
-    if(predictedPolymerRepresentations.length > 0 && showConfidentResidues) {
+    if (predictedPolymerRepresentations.length > 0 && showConfidentResidues) {
         //if so, show the predicted polymer representation
-        for(const element of predictedPolymerRepresentations) {
-            if(element.type === value) {
+        for (const element of predictedPolymerRepresentations) {
+            if (element.type === value) {
                 setSubtreeVisibility(plugin.state.data, element.representation.ref, false);
             } else {
                 setSubtreeVisibility(plugin.state.data, element.representation.ref, true);
@@ -129,22 +127,22 @@ export function updatePolymerView(value: PolymerViewType, plugin: PluginUIContex
         }
 
         //and hide all other ones
-        for(const element of polymerRepresentations) {
+        for (const element of polymerRepresentations) {
             setSubtreeVisibility(plugin.state.data, element.representation.ref, true);
         }
         return;
     }
 
     //if predicted and not showing confident residues, show none
-    if(predictedPolymerRepresentations.length > 0) {
-        for(const element of predictedPolymerRepresentations) {
+    if (predictedPolymerRepresentations.length > 0) {
+        for (const element of predictedPolymerRepresentations) {
             setSubtreeVisibility(plugin.state.data, element.representation.ref, true);
         }
     }
 
     //lastly, show only the selected representation
-    for(const element of polymerRepresentations) {
-        if(element.type === value) {
+    for (const element of polymerRepresentations) {
+        if (element.type === value) {
             setSubtreeVisibility(plugin.state.data, element.representation.ref, false);
         } else {
             setSubtreeVisibility(plugin.state.data, element.representation.ref, true);
@@ -160,7 +158,7 @@ export function updatePolymerView(value: PolymerViewType, plugin: PluginUIContex
  * @returns void
  */
 export async function overPaintPolymer(value: PolymerColorType, plugin: PluginUIContext, prediction: PredictionData) {
-    switch(value) {
+    switch (value) {
         case PolymerColorType.Clean:
             overPaintStructureClear(plugin, prediction);
             overPaintPocketsClear(plugin, prediction);
@@ -183,36 +181,36 @@ export async function overPaintPolymer(value: PolymerColorType, plugin: PluginUI
  * @returns void
  */
 async function overPaintStructureClear(plugin: PluginUIContext, prediction: PredictionData) {
-    const chains : ChainData[] = [];
-    const params : any = [];
+    const chains: ChainData[] = [];
+    const params: any = [];
 
     for (let i = 0; i < prediction.structure.indices.length; i++) {
         let splitIndice = prediction.structure.indices[i].split("_");
         let element = chains.find(x => x.chainId === splitIndice[0]);
-        if(element) {
+        if (element) {
             element.residueNums.push(Number(splitIndice[1]));
         } else {
-            chains.push({chainId: splitIndice[0], residueNums: [Number(splitIndice[1])]});
+            chains.push({ chainId: splitIndice[0], residueNums: [Number(splitIndice[1])] });
         }
     }
 
-    for(let i = 0; i < chains.length; i++) {
+    for (let i = 0; i < chains.length; i++) {
         const sel = getSelectionFromChainAuthId(plugin, chains[i].chainId, chains[i].residueNums);
         const bundle = Bundle.fromSelection(sel);
 
         params.push({
-          bundle: bundle,
-          color: Color(0xFFFFFF),
-          clear: false
+            bundle: bundle,
+            color: Color(0xFFFFFF),
+            clear: false
         });
     }
 
-    for(const element of polymerRepresentations) { 
+    for (const element of polymerRepresentations) {
         await plugin.build().to(element.representation).apply(StateTransforms.Representation.OverpaintStructureRepresentation3DFromBundle, { layers: params }).commit();
     }
 
-    if(predictedPolymerRepresentations.length > 0) {
-        for(const element of predictedPolymerRepresentations) {
+    if (predictedPolymerRepresentations.length > 0) {
+        for (const element of predictedPolymerRepresentations) {
             await plugin.build().to(element.representation).apply(StateTransforms.Representation.OverpaintStructureRepresentation3DFromBundle, { layers: params }).commit();
         }
     }
@@ -225,38 +223,38 @@ async function overPaintStructureClear(plugin: PluginUIContext, prediction: Pred
  * @returns void
  */
 async function overPaintPocketsClear(plugin: PluginUIContext, prediction: PredictionData) { //clears current overpaint with a white color
-    for(const pocket of prediction.pockets) {
+    for (const pocket of prediction.pockets) {
         const builder = plugin.state.data.build();
-        const chains : ChainData[] = [];
-        const params : any = [];
+        const chains: ChainData[] = [];
+        const params: any = [];
 
-        for(const residue of pocket.residues) {
+        for (const residue of pocket.residues) {
             let splitResidue = residue.split("_");
             let element = chains.find(x => x.chainId === splitResidue[0]);
-            if(element) {
+            if (element) {
                 element.residueNums.push(Number(splitResidue[1]));
             } else {
-                chains.push({chainId: splitResidue[0], residueNums: [Number(splitResidue[1])]});
+                chains.push({ chainId: splitResidue[0], residueNums: [Number(splitResidue[1])] });
             }
         }
 
-        for(let i = 0; i < chains.length; i++) {
+        for (let i = 0; i < chains.length; i++) {
             const sel = getSelectionFromChainAuthId(plugin, chains[i].chainId, chains[i].residueNums);
             const bundle = Bundle.fromSelection(sel);
-    
+
             params.push({
-              bundle: bundle,
-              color: Color(0xFFFFFF),
-              clear: false
+                bundle: bundle,
+                color: Color(0xFFFFFF),
+                clear: false
             });
         }
         const pocketReprs = pocketRepresentations.filter(e => e.pocketId === pocket.name);
-        for(const element of pocketReprs) {
-            if(!element.coloredPocket) {
+        for (const element of pocketReprs) {
+            if (!element.coloredPocket) {
                 builder.to(element.representation).apply(StateTransforms.Representation.OverpaintStructureRepresentation3DFromBundle, { layers: params });
             }
         }
-    
+
         await builder.commit();
     }
 }
@@ -268,13 +266,13 @@ async function overPaintPocketsClear(plugin: PluginUIContext, prediction: Predic
  * @returns void
  */
 async function overPaintStructureWithAlphaFold(plugin: PluginUIContext, prediction: PredictionData) { //paints the structure with the alpha fold prediction
-    if(!prediction.structure.scores.plddt) return;
+    if (!prediction.structure.scores.plddt) return;
 
-    const params : any = [];
-    const selections : ChainData[] = [];
+    const params: any = [];
+    const selections: ChainData[] = [];
 
     //create the selections for the pockets
-    for(let i = 0; i < prediction.structure.indices.length; i++) {
+    for (let i = 0; i < prediction.structure.indices.length; i++) {
         const residue = prediction.structure.indices[i];
         const splitResidue = residue.split("_");
         const chain = splitResidue[0];
@@ -282,14 +280,14 @@ async function overPaintStructureWithAlphaFold(plugin: PluginUIContext, predicti
 
         const score = prediction.structure.scores.plddt[i];
 
-        for(let y = 0; y < AlphaFoldThresholdsMolStar.length; y++) {
-            if(score > AlphaFoldThresholdsMolStar[y]) {
+        for (let y = 0; y < AlphaFoldThresholdsMolStar.length; y++) {
+            if (score > AlphaFoldThresholdsMolStar[y]) {
                 const element = selections.find(e => e.threshold === AlphaFoldThresholdsMolStar[y] && e.chainId == chain);
-                if(element) {
+                if (element) {
                     element.residueNums.push(id);
                 }
                 else {
-                    selections.push({chainId: chain, residueNums: [id], threshold: AlphaFoldThresholdsMolStar[y]});
+                    selections.push({ chainId: chain, residueNums: [id], threshold: AlphaFoldThresholdsMolStar[y] });
                 }
                 break;
             }
@@ -297,23 +295,23 @@ async function overPaintStructureWithAlphaFold(plugin: PluginUIContext, predicti
     }
 
     //color the residues
-    for(let i = 0; i < selections.length; i++) {
+    for (let i = 0; i < selections.length; i++) {
         const sel = getSelectionFromChainAuthId(plugin, selections[i].chainId, selections[i].residueNums);
         const bundle = Bundle.fromSelection(sel);
 
         params.push({
-          bundle: bundle,
-          color: AlphaFoldColorsMolStar[AlphaFoldThresholdsMolStar.findIndex(e => e === selections[i].threshold)],
-          clear: false
+            bundle: bundle,
+            color: AlphaFoldColorsMolStar[AlphaFoldThresholdsMolStar.findIndex(e => e === selections[i].threshold)],
+            clear: false
         });
     }
 
-    for(const element of polymerRepresentations) { 
+    for (const element of polymerRepresentations) {
         await plugin.build().to(element.representation).apply(StateTransforms.Representation.OverpaintStructureRepresentation3DFromBundle, { layers: params }).commit();
-    } 
+    }
 
-    if(predictedPolymerRepresentations.length > 0) {
-        for(const element of predictedPolymerRepresentations) {
+    if (predictedPolymerRepresentations.length > 0) {
+        for (const element of predictedPolymerRepresentations) {
             await plugin.build().to(element.representation).apply(StateTransforms.Representation.OverpaintStructureRepresentation3DFromBundle, { layers: params }).commit();
         }
     }
@@ -326,62 +324,62 @@ async function overPaintStructureWithAlphaFold(plugin: PluginUIContext, predicti
  * @returns void
  */
 async function overPaintPocketsWithAlphaFold(plugin: PluginUIContext, prediction: PredictionData) {
-    if(!prediction.structure.scores.plddt) return;
+    if (!prediction.structure.scores.plddt) return;
 
     const thresholds = [90, 70, 50, 0];
-    const colors : Color[] = [ //those are the colors from ALPHAFOLD db
+    const colors: Color[] = [ //those are the colors from ALPHAFOLD db
         Color.fromRgb(0, 83, 214),
         Color.fromRgb(101, 203, 243),
         Color.fromRgb(255, 219, 19),
         Color.fromRgb(255, 125, 69),
-    ]
+    ];
 
-    for(const pocket of prediction.pockets) {
+    for (const pocket of prediction.pockets) {
         const builder = plugin.state.data.build();
-        const params : any = [];
-        const selections : ChainData[] = [];
-    
-        for(const residue of pocket.residues) {
+        const params: any = [];
+        const selections: ChainData[] = [];
+
+        for (const residue of pocket.residues) {
             const splitResidue = residue.split("_");
             const chain = splitResidue[0];
             const id = Number(splitResidue[1]);
-    
+
             const index = prediction.structure.indices.findIndex(e => e === residue);
             const score = prediction.structure.scores.plddt[index];
-    
-            for(let y = 0; y < thresholds.length; y++) {
-                if(score > thresholds[y]) {
+
+            for (let y = 0; y < thresholds.length; y++) {
+                if (score > thresholds[y]) {
                     const element = selections.find(e => e.threshold === thresholds[y] && e.chainId == chain);
-                    if(element) {
+                    if (element) {
                         element.residueNums.push(id);
                     }
                     else {
-                        selections.push({chainId: chain, residueNums: [id], threshold: thresholds[y]});
+                        selections.push({ chainId: chain, residueNums: [id], threshold: thresholds[y] });
                     }
                     break;
                 }
             }
         }
-    
+
         //color the residues
-        for(let i = 0; i < selections.length; i++) {
+        for (let i = 0; i < selections.length; i++) {
             const sel = getSelectionFromChainAuthId(plugin, selections[i].chainId, selections[i].residueNums);
             const bundle = Bundle.fromSelection(sel);
-    
+
             params.push({
-              bundle: bundle,
-              color: colors[thresholds.findIndex(e => e === selections[i].threshold)],
-              clear: false
+                bundle: bundle,
+                color: colors[thresholds.findIndex(e => e === selections[i].threshold)],
+                clear: false
             });
         }
-    
+
         const pocketReprs = pocketRepresentations.filter(e => e.pocketId === pocket.name);
-        for(const element of pocketReprs) {
-            if(!element.coloredPocket) {
+        for (const element of pocketReprs) {
+            if (!element.coloredPocket) {
                 builder.to(element.representation).apply(StateTransforms.Representation.OverpaintStructureRepresentation3DFromBundle, { layers: params });
             }
         }
-    
+
         await builder.commit();
     }
 }
@@ -392,7 +390,7 @@ async function overPaintPocketsWithAlphaFold(plugin: PluginUIContext, prediction
  * @returns void
  */
 function computeNormalizedConservation(prediction: PredictionData) {
-    if(!prediction.structure.scores.conservation) return;
+    if (!prediction.structure.scores.conservation) return;
     //by the definition of conservation scoring the maximum is log_2(20)
     const maxConservation = getLogBaseX(2, 20);
     conservationNormalized = [];
@@ -408,26 +406,26 @@ function computeNormalizedConservation(prediction: PredictionData) {
  * @returns void
  */
 async function overPaintStructureWithConservation(plugin: PluginUIContext, prediction: PredictionData) {
-    if(!prediction.structure.scores.conservation) return;
+    if (!prediction.structure.scores.conservation) return;
 
     //if the normalized conservation is not computed yet
-    if(conservationNormalized === undefined) computeNormalizedConservation(prediction);
+    if (conservationNormalized === undefined) computeNormalizedConservation(prediction);
 
-    const params : any = [];
+    const params: any = [];
     const thresholds = [0.9, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1, 0];
-    const colors : Color[] = [];
+    const colors: Color[] = [];
 
     //create shades of gray
     //the first one is 120, 120, 120
     //the last one is 255, 255, 255
-    for(let i = 0; i < thresholds.length; i++) {
+    for (let i = 0; i < thresholds.length; i++) {
         let colorShade = i * 15 + 120;
         colors.push(Color.fromRgb(colorShade, colorShade, colorShade));
     }
 
-    const selections : ChainData[] = [];
+    const selections: ChainData[] = [];
 
-    for(let i = 0; i < prediction.structure.indices.length; i++) {
+    for (let i = 0; i < prediction.structure.indices.length; i++) {
         let residue = prediction.structure.indices[i];
         const splitResidue = residue.split("_");
         const chain = splitResidue[0];
@@ -435,14 +433,14 @@ async function overPaintStructureWithConservation(plugin: PluginUIContext, predi
 
         let score = prediction.structure.scores.conservation[i];
 
-        for(let y = 0; y < thresholds.length; y++) {
-            if(score > thresholds[y]) {
+        for (let y = 0; y < thresholds.length; y++) {
+            if (score > thresholds[y]) {
                 let element = selections.find(e => e.threshold === thresholds[y] && e.chainId == chain);
-                if(element) {
+                if (element) {
                     element.residueNums.push(id);
                 }
                 else {
-                    selections.push({chainId: chain, residueNums: [id], threshold: thresholds[y]});
+                    selections.push({ chainId: chain, residueNums: [id], threshold: thresholds[y] });
                 }
                 break;
             }
@@ -450,23 +448,23 @@ async function overPaintStructureWithConservation(plugin: PluginUIContext, predi
     }
 
     //color the residues
-    for(let i = 0; i < selections.length; i++) {
+    for (let i = 0; i < selections.length; i++) {
         const sel = getSelectionFromChainAuthId(plugin, selections[i].chainId, selections[i].residueNums);
         const bundle = Bundle.fromSelection(sel);
 
         params.push({
-          bundle: bundle,
-          color: colors[thresholds.findIndex(e => e === selections[i].threshold)],
-          clear: false
+            bundle: bundle,
+            color: colors[thresholds.findIndex(e => e === selections[i].threshold)],
+            clear: false
         });
     }
 
-    for(const element of polymerRepresentations) { 
+    for (const element of polymerRepresentations) {
         await plugin.build().to(element.representation).apply(StateTransforms.Representation.OverpaintStructureRepresentation3DFromBundle, { layers: params }).commit();
-    } 
+    }
 
-    if(predictedPolymerRepresentations.length > 0) {
-        for(const element of predictedPolymerRepresentations) {
+    if (predictedPolymerRepresentations.length > 0) {
+        for (const element of predictedPolymerRepresentations) {
             await plugin.build().to(element.representation).apply(StateTransforms.Representation.OverpaintStructureRepresentation3DFromBundle, { layers: params }).commit();
         }
     }
@@ -479,69 +477,69 @@ async function overPaintStructureWithConservation(plugin: PluginUIContext, predi
  * @returns void
  */
 async function overPaintPocketsWithConservation(plugin: PluginUIContext, prediction: PredictionData) {
-    if(!prediction.structure.scores.conservation) return;
+    if (!prediction.structure.scores.conservation) return;
 
-    if(conservationNormalized === undefined) computeNormalizedConservation(prediction);
+    if (conservationNormalized === undefined) computeNormalizedConservation(prediction);
 
     const thresholds = [0.9, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1, 0];
-    const colors : Color[] = [];
+    const colors: Color[] = [];
     //create shades of gray
     //the first one is 120, 120, 120
     //the last one is 255, 255, 255
-    for(let i = 0; i < thresholds.length; i++) {
+    for (let i = 0; i < thresholds.length; i++) {
         let colorShade = i * 15 + 120;
         colors.push(Color.fromRgb(colorShade, colorShade, colorShade));
     }
 
 
-    for(const pocket of prediction.pockets) {
+    for (const pocket of prediction.pockets) {
         const builder = plugin.state.data.build();
-        const params : any = [];
-        const selections : ChainData[] = [];
-        
-        for(const residue of pocket.residues) {
+        const params: any = [];
+        const selections: ChainData[] = [];
+
+        for (const residue of pocket.residues) {
             const splitResidue = residue.split("_");
             const chain = splitResidue[0];
             const id = Number(splitResidue[1]);
-    
+
             let index = prediction.structure.indices.findIndex(e => e === residue);
             let score = prediction.structure.scores.conservation[index];
-    
+
             // console.log('residue: %s, index: %d, score: %d', residue, index, score);
-    
-            for(let y = 0; y < thresholds.length; y++) {
-                if(score > thresholds[y]) {
+
+            for (let y = 0; y < thresholds.length; y++) {
+                if (score > thresholds[y]) {
                     let element = selections.find(e => e.threshold === thresholds[y] && e.chainId == chain);
-                    if(element) {
+                    if (element) {
                         element.residueNums.push(id);
                     }
                     else {
-                        selections.push({chainId: chain, residueNums: [id], threshold: thresholds[y]});
+                        selections.push({ chainId: chain, residueNums: [id], threshold: thresholds[y] });
                     }
                     break;
                 }
             }
         }
-    
+
         //color the residues
-        for(let i = 0; i < selections.length; i++) {
+        for (let i = 0; i < selections.length; i++) {
             const sel = getSelectionFromChainAuthId(plugin, selections[i].chainId, selections[i].residueNums);
             const bundle = Bundle.fromSelection(sel);
-    
+
             params.push({
-              bundle: bundle,
-              color: colors[thresholds.findIndex(e => e === selections[i].threshold)],
-              clear: false
+                bundle: bundle,
+                color: colors[thresholds.findIndex(e => e === selections[i].threshold)],
+                clear: false
             });
         }
-    
+
         const pocketReprs = pocketRepresentations.filter(e => e.pocketId === pocket.name);
-        for(const element of pocketReprs) {
-            if(!element.coloredPocket) {
+        for (const element of pocketReprs) {
+            if (!element.coloredPocket) {
                 builder.to(element.representation).apply(StateTransforms.Representation.OverpaintStructureRepresentation3DFromBundle, { layers: params });
             }
         }
-    
+
         await builder.commit();
     }
 }
@@ -555,9 +553,9 @@ async function overPaintPocketsWithConservation(plugin: PluginUIContext, predict
  */
 export async function createPocketsGroupFromJson(plugin: PluginUIContext, structure: StateObjectSelector, groupName: string, prediction: PredictionData) {
     const builder = plugin.state.data.build();
-    const group = builder.to(structure).apply(StateTransforms.Misc.CreateGroup, {label: groupName}, {ref: groupName});
+    const group = builder.to(structure).apply(StateTransforms.Misc.CreateGroup, { label: groupName }, { ref: groupName });
     prediction.pockets.map((pocket, i) => {
-        createPocketFromJson(plugin, structure, pocket, `Pocket ${i+1}`, group);
+        createPocketFromJson(plugin, structure, pocket, `Pocket ${i + 1}`, group);
     });
     await builder.commit();
 }
@@ -573,19 +571,19 @@ export async function createPocketsGroupFromJson(plugin: PluginUIContext, struct
  * @returns void
  */
 async function createPocketFromJson(plugin: PluginUIContext, structure: StateObjectSelector, pocket: PocketData, groupName: string, group: any) { //group should not be any but i cannot figure out the right type
-    const group2 = group.apply(StateTransforms.Misc.CreateGroup, {label: groupName}, {ref: groupName}, {selectionTags: groupName});
+    const group2 = group.apply(StateTransforms.Misc.CreateGroup, { label: groupName }, { ref: groupName }, { selectionTags: groupName });
 
     const atomsExpression = MS.struct.generator.atomGroups({
-        'atom-test': MS.core.set.has([MS.set(...pocket.surface.map(Number)), MS.struct.atomProperty.macromolecular.id()]) 
+        'atom-test': MS.core.set.has([MS.set(...pocket.surface.map(Number)), MS.struct.atomProperty.macromolecular.id()])
     });
 
     //this selects the whole residues
-    const wholeResiduesExpression = MS.struct.modifier.wholeResidues({0: atomsExpression});
+    const wholeResiduesExpression = MS.struct.modifier.wholeResidues({ 0: atomsExpression });
 
     //create the gaussian surface representations...
     //we need to create one for the whole residue and one for the atoms
-    const wholeResiduesSelection = group2.apply(StateTransforms.Model.StructureSelectionFromExpression, {expression: wholeResiduesExpression});
-    const atomsSelection = group2.apply(StateTransforms.Model.StructureSelectionFromExpression, {expression: atomsExpression});
+    const wholeResiduesSelection = group2.apply(StateTransforms.Model.StructureSelectionFromExpression, { expression: wholeResiduesExpression });
+    const atomsSelection = group2.apply(StateTransforms.Model.StructureSelectionFromExpression, { expression: atomsExpression });
     const color = Number("0x" + pocket.color);
 
     //NOTE: the following piece of code could be transformed into a function,
@@ -593,9 +591,9 @@ async function createPocketFromJson(plugin: PluginUIContext, structure: StateObj
     //moreover, the function would potentially depend on internal Mol* implementation
 
     //the first one selects the whole residues and does not color them -> for overpaints
-    const repr_surface : StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
+    const repr_surface: StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'gaussian-surface',
-        color: 'uniform', colorParams: {value: Color(0xFFFFFF)},
+        color: 'uniform', colorParams: { value: Color(0xFFFFFF) },
     }));
 
     pocketRepresentations.push({
@@ -606,10 +604,10 @@ async function createPocketFromJson(plugin: PluginUIContext, structure: StateObj
     });
 
     //the second one selects the atoms and colors them
-    const repr_surface2 : StateObjectSelector = atomsSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
+    const repr_surface2: StateObjectSelector = atomsSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'gaussian-surface',
-        color: 'uniform', colorParams: {value: Color(color)},
-        size: 'physical', sizeParams: {scale: 1.10}
+        color: 'uniform', colorParams: { value: Color(color) },
+        size: 'physical', sizeParams: { scale: 1.10 }
     }));
 
     pocketRepresentations.push({
@@ -620,10 +618,10 @@ async function createPocketFromJson(plugin: PluginUIContext, structure: StateObj
     });
 
     //the third one selects the whole residues and colors them
-    const repr_surface3 : StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
+    const repr_surface3: StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'gaussian-surface',
-        color: 'uniform', colorParams: {value: Color(color)},
-        size: 'physical', sizeParams: {scale: 1.10}
+        color: 'uniform', colorParams: { value: Color(color) },
+        size: 'physical', sizeParams: { scale: 1.10 }
     }));
 
     pocketRepresentations.push({
@@ -635,10 +633,10 @@ async function createPocketFromJson(plugin: PluginUIContext, structure: StateObj
 
     //create the ball and stick representations
     //the first one selects the whole residues and does not color them -> again for overpaints
-    const repr_ball_stick : StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
+    const repr_ball_stick: StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'ball-and-stick',
-        color: 'uniform', colorParams: {value: Color(0xFFFFFF)},
-        size: 'physical', sizeParams: {scale: 1.10}
+        color: 'uniform', colorParams: { value: Color(0xFFFFFF) },
+        size: 'physical', sizeParams: { scale: 1.10 }
     }));
 
     pocketRepresentations.push({
@@ -649,10 +647,10 @@ async function createPocketFromJson(plugin: PluginUIContext, structure: StateObj
     });
 
     //the second one selects the atoms and colors them
-    const repr_ball_stick2 : StateObjectSelector = atomsSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
+    const repr_ball_stick2: StateObjectSelector = atomsSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'ball-and-stick',
-        color: 'uniform', colorParams: {value: Color(color)},
-        size: 'physical', sizeParams: {scale: 1.50}
+        color: 'uniform', colorParams: { value: Color(color) },
+        size: 'physical', sizeParams: { scale: 1.50 }
     }));
 
     pocketRepresentations.push({
@@ -663,10 +661,10 @@ async function createPocketFromJson(plugin: PluginUIContext, structure: StateObj
     });
 
     //the third one selects the whole residues and colors them
-    const repr_ball_stick3 : StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
+    const repr_ball_stick3: StateObjectSelector = wholeResiduesSelection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'ball-and-stick',
-        color: 'uniform', colorParams: {value: Color(color)},
-        size: 'physical', sizeParams: {scale: 1.50}
+        color: 'uniform', colorParams: { value: Color(color) },
+        size: 'physical', sizeParams: { scale: 1.50 }
     }));
 
     pocketRepresentations.push({
@@ -687,25 +685,25 @@ async function createPocketFromJson(plugin: PluginUIContext, structure: StateObj
  * @returns void
  */
 export function showPocketInCurrentRepresentation(plugin: PluginUIContext, representationType: PocketsViewType, pocketIndex: number, isVisible: boolean) {
-    if(isVisible) {
+    if (isVisible) {
         //show the pocket
-        const currentPocketRepr = pocketRepresentations.filter(e => e.type === representationType && e.pocketId === `pocket${pocketIndex+1}`);
+        const currentPocketRepr = pocketRepresentations.filter(e => e.type === representationType && e.pocketId === `pocket${pocketIndex + 1}`);
 
-        for(const element of currentPocketRepr) {
+        for (const element of currentPocketRepr) {
             setSubtreeVisibility(plugin.state.data, element.representation.ref, false);
         }
 
         //hide other representations
-        const otherPocketRepr = pocketRepresentations.filter(e => e.type !== representationType && e.pocketId === `pocket${pocketIndex+1}`);
-        for(const element of otherPocketRepr) {
+        const otherPocketRepr = pocketRepresentations.filter(e => e.type !== representationType && e.pocketId === `pocket${pocketIndex + 1}`);
+        for (const element of otherPocketRepr) {
             setSubtreeVisibility(plugin.state.data, element.representation.ref, true);
         }
         return;
     }
 
     //else hide all representations
-    const pocketRepr = pocketRepresentations.filter(e => e.pocketId === `pocket${pocketIndex+1}`);
-    for(const element of pocketRepr) {
+    const pocketRepr = pocketRepresentations.filter(e => e.pocketId === `pocket${pocketIndex + 1}`);
+    for (const element of pocketRepr) {
         setSubtreeVisibility(plugin.state.data, element.representation.ref, true);
     }
 }
@@ -717,8 +715,8 @@ export function showPocketInCurrentRepresentation(plugin: PluginUIContext, repre
  * @returns void
  */
 export function showAllPocketsInRepresentation(plugin: PluginUIContext, representationType: PocketsViewType) {
-    for(const representation of pocketRepresentations) {
-        if(representation.type === representationType) {
+    for (const representation of pocketRepresentations) {
+        if (representation.type === representationType) {
             setSubtreeVisibility(plugin.state.data, representation.representation.ref, false);
         }
 
@@ -759,7 +757,7 @@ export function highlightSurfaceAtomsInViewerLabelId(plugin: PluginUIContext, id
     const sel = getSurfaceAtomSelection(plugin, ids);
     const loci = StructureSelection.toLociWithSourceUnits(sel);
     plugin.managers.interactivity.lociHighlights.highlightOnly({ loci });
-    if(focus) plugin.managers.camera.focusLoci(loci);
+    if (focus) plugin.managers.camera.focusLoci(loci);
 }
 
 /**
@@ -770,7 +768,7 @@ export function highlightSurfaceAtomsInViewerLabelId(plugin: PluginUIContext, id
  */
 function getSurfaceAtomSelection(plugin: PluginUIContext, ids: string[]) {
     const query = MS.struct.generator.atomGroups({
-        'atom-test': MS.core.set.has([MS.set(...ids.map(Number)), MS.struct.atomProperty.macromolecular.id()]) 
+        'atom-test': MS.core.set.has([MS.set(...ids.map(Number)), MS.struct.atomProperty.macromolecular.id()])
     });
     return Script.getStructureSelection(query, plugin.managers.structure.hierarchy.current.structures[0].cell.obj!.data);
 }
@@ -783,7 +781,7 @@ function getSurfaceAtomSelection(plugin: PluginUIContext, ids: string[]) {
  * @param positions Residue ids
  * @returns StructureSelection of the desired residues
  */
-function getSelectionFromChainAuthId(plugin: PluginUIContext, chainId: string, positions: number[]) { 
+function getSelectionFromChainAuthId(plugin: PluginUIContext, chainId: string, positions: number[]) {
     const query = MS.struct.generator.atomGroups({
         'chain-test': MS.core.rel.eq([MS.struct.atomProperty.macromolecular.label_asym_id(), chainId]),
         'residue-test': MS.core.set.has([MS.set(...positions), MS.struct.atomProperty.macromolecular.auth_seq_id()]),
@@ -801,15 +799,15 @@ function getSelectionFromChainAuthId(plugin: PluginUIContext, chainId: string, p
  */
 export async function addPredictedPolymerRepresentation(plugin: PluginUIContext, prediction: PredictionData, structure: StateObjectSelector) {
     const builder = plugin.state.data.build();
-    const group = builder.to(structure).apply(StateTransforms.Misc.CreateGroup, {label: "Confident Polymer 70"}, {ref: "Confident Polymer 70"});
+    const group = builder.to(structure).apply(StateTransforms.Misc.CreateGroup, { label: "Confident Polymer 70" }, { ref: "Confident Polymer 70" });
 
     const confidentResiduesExpression = getConfidentResiduesFromPrediction(prediction);
 
-    const selection = group.apply(StateTransforms.Model.StructureSelectionFromExpression, {expression: confidentResiduesExpression});
+    const selection = group.apply(StateTransforms.Model.StructureSelectionFromExpression, { expression: confidentResiduesExpression });
 
     const repr_ball_stick_predict = selection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'ball-and-stick',
-        color: 'uniform', colorParams: {value: Color(0xFFFFFF)},
+        color: 'uniform', colorParams: { value: Color(0xFFFFFF) },
     }));
 
     predictedPolymerRepresentations.push({
@@ -819,7 +817,7 @@ export async function addPredictedPolymerRepresentation(plugin: PluginUIContext,
 
     const repr_surface_predict = selection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'gaussian-surface',
-        color: 'uniform', colorParams: {value: Color(0xFFFFFF)},
+        color: 'uniform', colorParams: { value: Color(0xFFFFFF) },
     }));
 
     predictedPolymerRepresentations.push({
@@ -829,7 +827,7 @@ export async function addPredictedPolymerRepresentation(plugin: PluginUIContext,
 
     const repr_cartoon_predict = selection.apply(StateTransforms.Representation.StructureRepresentation3D, createStructureRepresentationParams(plugin, structure.data, {
         type: 'cartoon',
-        color: 'uniform', colorParams: {value: Color(0xFFFFFF)},
+        color: 'uniform', colorParams: { value: Color(0xFFFFFF) },
     }));
 
     predictedPolymerRepresentations.push({
@@ -850,18 +848,18 @@ export async function addPredictedPolymerRepresentation(plugin: PluginUIContext,
  * @param prediction Prediction data
  * @returns Expression with the selection of the confident residues
  */
-export function getConfidentResiduesFromPrediction(prediction: PredictionData) { 
-    const queries : Expression[] = [];
+export function getConfidentResiduesFromPrediction(prediction: PredictionData) {
+    const queries: Expression[] = [];
     //for each chain create a query for the residues
     let totalIndex = 0;
 
-    for(let i = 0; i < prediction.structure.regions.length; i++) {
+    for (let i = 0; i < prediction.structure.regions.length; i++) {
         const chain = prediction.structure.regions[i].name;
         const positions = prediction.structure.indices.slice(totalIndex, prediction.structure.regions[i].end + 1);
-        const newPositions : number[] = [];
+        const newPositions: number[] = [];
 
-        for(let y = 0; y < positions.length; y++) {
-            if(prediction.structure.scores.plddt![totalIndex + y] > 70) {
+        for (let y = 0; y < positions.length; y++) {
+            if (prediction.structure.scores.plddt![totalIndex + y] > 70) {
                 newPositions.push(Number(positions[y].split("_")[1]));
             }
         }
@@ -908,14 +906,14 @@ export function getPocketAtomCoordinates(plugin: PluginUIContext, ids: string[])
     const coordinates: Point3D[] = [];
 
     //could this be potentially improved? not sure whether we can do it just with one selection
-    for(let i of ids) {
+    for (let i of ids) {
         const sel = getSurfaceAtomSelection(plugin, [i]);
         const loci = getStructureElementLoci(StructureSelection.toLociWithSourceUnits(sel));
-    
-        if(loci) {
+
+        if (loci) {
             const structureElement = StructureElement.Stats.ofLoci(loci);
             const location = structureElement.firstElementLoc;
-            coordinates.push({x: StructureProperties.atom.x(location), y: StructureProperties.atom.y(location), z: StructureProperties.atom.z(location)});
+            coordinates.push({ x: StructureProperties.atom.x(location), y: StructureProperties.atom.y(location), z: StructureProperties.atom.z(location) });
         }
     }
 
@@ -947,8 +945,7 @@ export function linkMolstarToRcsb(plugin: PluginUIContext, predictionData: Predi
     //in our modification it also highlights the section in RCSB viewer
     plugin.canvas3d?.interaction.hover.subscribe((event: Canvas3D.HoverEvent) => {
         const structureElementLoci = getStructureElementLoci(event.current.loci);
-        if(structureElementLoci)
-        {
+        if (structureElementLoci) {
             const structureElement = StructureElement.Stats.ofLoci(structureElementLoci);
             const location = structureElement.firstElementLoc;
             const residue: MolstarResidue = {
@@ -976,7 +973,7 @@ export function linkMolstarToRcsb(plugin: PluginUIContext, predictionData: Predi
                     begin: element + 1
                 },
                 mode: 'hover'
-            })
+            });
         }
     });
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/rcsb-visualise.ts b/frontend/client/viewer/rcsb-visualise.ts
index 5d441c48..80a3f263 100644
--- a/frontend/client/viewer/rcsb-visualise.ts
+++ b/frontend/client/viewer/rcsb-visualise.ts
@@ -38,7 +38,7 @@ function getRcsbFvDisplayTypeFromFixed(displayType: RcsbFvDisplayTypesFixed) {
 export function initRcsb(data: PredictionData, molstarPlugin: PluginUIContext) {
     const width = calculateViewerWidth();
 
-    const boardConfigData : RcsbFvBoardConfigInterface = {
+    const boardConfigData: RcsbFvBoardConfigInterface = {
         length: data.structure.sequence.length,
         trackWidth: width,
         includeAxis: true,
@@ -74,16 +74,16 @@ function calculateViewerWidth() {
     //768 and 1200 + their multipliers are based on the current setting of bootstrap classes, could be changed
     //230 is a needed padding... could be maybe a little less, but on the other way smaller numbers can cause unnecessary overflow 
 
-    if(width <= xs) return width;
+    if (width <= xs) return width;
 
     //TODO: temp solution, needs to be changed
-    return Math.floor(width * (7/12)) - 250;
+    return Math.floor(width * (7 / 12)) - 250;
 
-    if(width <= lg) {
-        return Math.floor(width * (8/12)) - 230;
+    if (width <= lg) {
+        return Math.floor(width * (8 / 12)) - 230;
     }
 
-    return Math.floor(width * (10/12)) - 230;
+    return Math.floor(width * (10 / 12)) - 230;
 }
 
 /**
@@ -95,9 +95,9 @@ function calculateViewerWidth() {
  * @returns void
  */
 function elementClicked(predictionData: PredictionData, molstarPlugin: PluginUIContext, trackData?: RcsbFvTrackDataElementInterface, event?: MouseEvent) {
-    if(trackData && predictionData) {
+    if (trackData && predictionData) {
         let element = predictionData.structure.indices[trackData.begin - 1];
-        if(element) {
+        if (element) {
             let id = Number(element.substring(element.indexOf('_') + 1));
             highlightInViewerAuthId(molstarPlugin, element[0], [id]);
         }
@@ -113,14 +113,14 @@ function elementClicked(predictionData: PredictionData, molstarPlugin: PluginUIC
  * @returns void
  */
 function onHighlight(data: PredictionData, molstarPlugin: PluginUIContext, trackData: Array<RcsbFvTrackDataElementInterface>) {
-    if(trackData.length === 0) return;
+    if (trackData.length === 0) return;
     lastElement = trackData[0].begin;
 
     //100ms debounce
     setTimeout(() => {
-        if(data && trackData && trackData.length > 0 && lastElement === trackData[0].begin) {
+        if (data && trackData && trackData.length > 0 && lastElement === trackData[0].begin) {
             let element = data.structure.indices[trackData[0].begin - 1];
-            if(element) {
+            if (element) {
                 let id = Number(element.substring(element.indexOf('_') + 1));
                 highlightInViewerLabelIdWithoutFocus(molstarPlugin, element[0], [id]);
             }
@@ -134,7 +134,7 @@ function onHighlight(data: PredictionData, molstarPlugin: PluginUIContext, track
  * @returns Configuration for the viewer
  */
 function createRowConfigDataRcsb(data: PredictionData) {
-    const rowConfigData : Array<RcsbFvRowConfigInterface> = [];
+    const rowConfigData: Array<RcsbFvRowConfigInterface> = [];
     rowConfigData.push({
         trackId: "sequenceTrack",
         trackHeight: 20,
@@ -149,25 +149,25 @@ function createRowConfigDataRcsb(data: PredictionData) {
     });
 
     //then we need to add the binding sites, if they exist
-    if(data.structure.binding.length > 0) {
-        const bindingData : RcsbFvTrackData = [];
+    if (data.structure.binding.length > 0) {
+        const bindingData: RcsbFvTrackData = [];
 
         //create the blocks
         //we need to create the "holes" as well
-        for(let i = 0; i < data.structure.binding.length; i++) {
+        for (let i = 0; i < data.structure.binding.length; i++) {
             let firstElement = data.structure.binding[i];
-            if(i < data.structure.binding.length - 1) {
-                while((data.structure.binding[i] + 1) === data.structure.binding[i+1]) {
+            if (i < data.structure.binding.length - 1) {
+                while ((data.structure.binding[i] + 1) === data.structure.binding[i + 1]) {
                     i++;
-                    if(i >= data.structure.binding.length - 1) break;
+                    if (i >= data.structure.binding.length - 1) break;
                 }
-            } 
+            }
             bindingData.push({
                 begin: firstElement,
                 end: data.structure.binding[i]
-            })
+            });
         }
-    
+
         rowConfigData.push({
             trackId: "bindingsTrack",
             trackHeight: 20,
@@ -180,39 +180,39 @@ function createRowConfigDataRcsb(data: PredictionData) {
     }
 
     //then we need to add the actual pockets, if there are any
-    if(data.pockets.length > 0) {
-        const pocketsData : RcsbFvTrackData = [];
+    if (data.pockets.length > 0) {
+        const pocketsData: RcsbFvTrackData = [];
 
-        for(let y = 0; y < data.pockets.length; y++) {
+        for (let y = 0; y < data.pockets.length; y++) {
             //first we need to assign a color to a pocket
             data.pockets[y].color = pickColor(y);
-            
+
             //create the blocks with the same principle... 
-            for(let i = 0; i < data.pockets[y].residues.length; i++) {
+            for (let i = 0; i < data.pockets[y].residues.length; i++) {
                 let firstElement = data.pockets[y].residues[i];
-    
-                if(i < data.pockets[y].residues.length - 1) {
-                    while(
-                        data.pockets[y].residues[i][0] === data.pockets[y].residues[i+1][0]
-                        && Number(data.pockets[y].residues[i].substring(firstElement.indexOf('_') + 1)) + 1 === Number(data.pockets[y].residues[i+1].substring(firstElement.indexOf('_') + 1))
+
+                if (i < data.pockets[y].residues.length - 1) {
+                    while (
+                        data.pockets[y].residues[i][0] === data.pockets[y].residues[i + 1][0]
+                        && Number(data.pockets[y].residues[i].substring(firstElement.indexOf('_') + 1)) + 1 === Number(data.pockets[y].residues[i + 1].substring(firstElement.indexOf('_') + 1))
                     ) {
                         i++;
-                        if(i >= data.pockets[y].residues.length - 1) break;
+                        if (i >= data.pockets[y].residues.length - 1) break;
                     }
                 }
-    
+
                 let finalBegin = data.structure.indices.indexOf(firstElement) + 1;
                 let finalEnd = data.structure.indices.indexOf(data.pockets[y].residues[i]) + 1;
-    
+
                 pocketsData.push({
                     begin: finalBegin,
                     end: finalEnd,
                     color: "#" + data.pockets[y].color, //later on, when the pocket should be hidden, we need to use the same color as the background one
                     provenanceName: data.pockets[y].name
-                })
+                });
             }
         }
-    
+
         rowConfigData.push({
             trackId: "pocketsTrack",
             trackHeight: 20,
@@ -225,21 +225,21 @@ function createRowConfigDataRcsb(data: PredictionData) {
     }
 
     //then resolve the conservation, if available
-    if(data.structure.scores.conservation && !data.structure.scores.conservation.every((value) => value === 0)) {
+    if (data.structure.scores.conservation && !data.structure.scores.conservation.every((value) => value === 0)) {
         const conservationData: RcsbFvTrackData = [];
-    
+
         //we need to normalize the scores to fit in properly
         //by the definition of conservation scoring the maximum is log_2(20)
         const maximum = getLogBaseX(2, 20);
-    
+
         for (let i = 0; i < data.structure.scores.conservation.length; i++) {
             conservationData.push({
-                begin: i+1,
+                begin: i + 1,
                 //do not forget to normalize
                 value: data.structure.scores.conservation[i] / maximum,
             });
         }
-    
+
         rowConfigData.push({
             trackId: "conservationTrack",
             trackHeight: 40,
@@ -248,26 +248,25 @@ function createRowConfigDataRcsb(data: PredictionData) {
             displayColor: "#6d6d6d",
             rowTitle: "CONSERVATION",
             trackData: conservationData,
-        })
+        });
     }
 
     //then resolve alphafold scores, if available
-    if(data.structure.scores.plddt && !data.structure.scores.plddt.every((value) => value === 0)) 
-    {
+    if (data.structure.scores.plddt && !data.structure.scores.plddt.every((value) => value === 0)) {
         const alphafoldData: RcsbFvTrackData = [];
-    
+
         //we need to normalize the scores to fit in properly
         //by the definition of alphafold scores the maximum should be possibly 100
         const maximum = 100;
-    
+
         for (let i = 0; i < data.structure.scores.plddt.length; i++) {
             alphafoldData.push({
-                begin: i+1,
+                begin: i + 1,
                 //do not forget to normalize and round to 5
                 value: Number((data.structure.scores.plddt[i] / maximum).toFixed(5)),
             });
         }
-    
+
         rowConfigData.push({
             trackId: "alphafoldTrack",
             trackHeight: 40,
@@ -279,7 +278,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
             },
             rowTitle: "AF CONFIDENCE",
             trackData: alphafoldData,
-        })
+        });
     }
 
     return rowConfigData;
@@ -290,7 +289,7 @@ function createRowConfigDataRcsb(data: PredictionData) {
  * @param y Number
  * @returns log_x(y)
 */
-function getLogBaseX(x : number, y : number) { 
+function getLogBaseX(x: number, y: number) {
     return Math.log(y) / Math.log(x);
 }
 
@@ -300,12 +299,12 @@ function getLogBaseX(x : number, y : number) {
  * @returns A new color for the pocket
  */
 function pickColor(pocketId: number) {
-    if(pocketId >= DefaultPocketColors.length) {
-        let result = Math.floor(Math.random()*16777215).toString(16); //picks a totally random color
-        if(result.length < 6) {
+    if (pocketId >= DefaultPocketColors.length) {
+        let result = Math.floor(Math.random() * 16777215).toString(16); //picks a totally random color
+        if (result.length < 6) {
             result = "0".repeat(6 - result.length) + result;
         }
-        return result; 
+        return result;
     }
     return DefaultPocketColors[pocketId];
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/viewer.ts b/frontend/client/viewer/viewer.ts
index 550286a5..cda639bb 100644
--- a/frontend/client/viewer/viewer.ts
+++ b/frontend/client/viewer/viewer.ts
@@ -24,14 +24,14 @@ async function initialize() {
     const id = params.get("id");
     const database = params.get("database");
 
-    if(id === null || database === null) {
+    if (id === null || database === null) {
         handleError();
         return;
     }
 
     const predictionInfo = await fetchPrediction(database, id);
 
-    if(predictionInfo.content === null) {
+    if (predictionInfo.content === null) {
         handleError();
         return;
     }

From 03138cd25580fc3e5d91b76ba3c81fafea4c9b37 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Wed, 20 Sep 2023 17:15:10 +0200
Subject: [PATCH 097/154] Data table fixed indentation

---
 .../client/viewer/components/data-table.tsx   | 350 +++++++++---------
 1 file changed, 175 insertions(+), 175 deletions(-)

diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 1ab3d929..abe1b375 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -14,89 +14,89 @@ import FormControlLabel from '@mui/material/FormControlLabel';
 import Switch from '@mui/material/Switch';
 import { visuallyHidden } from '@mui/utils';
 
-import "./data-table.css"
+import "./data-table.css";
 import DataTableRow from './data-table-row';
 
 import { getComparator, Order } from './tools';
 import { PocketData } from '../../custom-types';
 
 interface HeadCell {
-  id: keyof PocketData;
-  label: string;
-  numeric: boolean;
+    id: keyof PocketData;
+    label: string;
+    numeric: boolean;
 }
 
 const headCells: HeadCell[] = [
-  {
-    id: 'rank',
-    numeric: false,
-    label: 'Rank',
-  },
-  {
-    id: 'score',
-    numeric: true,
-    label: 'Score',
-  },
-  {
-    id: 'probability',
-    numeric: true,
-    label: 'Probability',
-  },
-  {
-    id: 'residues',
-    numeric: true,
-    label: '# of residues'
-  },
-  //more are added dynamically based on available conservation/AlphaFold score in the EnhancedTable
+    {
+        id: 'rank',
+        numeric: false,
+        label: 'Rank',
+    },
+    {
+        id: 'score',
+        numeric: true,
+        label: 'Score',
+    },
+    {
+        id: 'probability',
+        numeric: true,
+        label: 'Probability',
+    },
+    {
+        id: 'residues',
+        numeric: true,
+        label: '# of residues'
+    },
+    //more are added dynamically based on available conservation/AlphaFold score in the EnhancedTable
 ];
 
 interface EnhancedTableProps {
-  onRequestSort: (event: React.MouseEvent<unknown>, property: keyof PocketData) => void;
-  order: Order;
-  orderBy: string;
-  rowCount: number;
+    onRequestSort: (event: React.MouseEvent<unknown>, property: keyof PocketData) => void;
+    order: Order;
+    orderBy: string;
+    rowCount: number;
 }
 
 function EnhancedTableHead(props: EnhancedTableProps) {
-  const { order, orderBy, rowCount, onRequestSort } =
-    props;
-  const createSortHandler =
-    (property: keyof PocketData) => (event: React.MouseEvent<unknown>) => {
-      onRequestSort(event, property);
-    };
-
-  return (
-    <TableHead>
-      <TableRow>
-        <TableCell padding="checkbox"></TableCell>
-        {headCells.map((headCell) => (
-          <TableCell
-            key={headCell.id}
-            align={headCell.numeric ? 'right' : 'left'}
-            padding={'normal'}
-            sortDirection={orderBy === headCell.id ? order : false}
-          >
-            <TableSortLabel
-              active={orderBy === headCell.id}
-              direction={orderBy === headCell.id ? order : 'asc'}
-              onClick={createSortHandler(headCell.id)}
-            >
-              {headCell.label}
-              {orderBy === headCell.id ? (
-                <Box component="span" sx={visuallyHidden}>
-                  {order === 'desc' ? 'sorted descending' : 'sorted ascending'}
-                </Box>
-              ) : null}
-            </TableSortLabel>
-          </TableCell>
-        ))}
-      </TableRow>
-    </TableHead>
-  );
+    const { order, orderBy, rowCount, onRequestSort } =
+        props;
+    const createSortHandler =
+        (property: keyof PocketData) => (event: React.MouseEvent<unknown>) => {
+            onRequestSort(event, property);
+        };
+
+    return (
+        <TableHead>
+            <TableRow>
+                <TableCell padding="checkbox"></TableCell>
+                {headCells.map((headCell) => (
+                    <TableCell
+                        key={headCell.id}
+                        align={headCell.numeric ? 'right' : 'left'}
+                        padding={'normal'}
+                        sortDirection={orderBy === headCell.id ? order : false}
+                    >
+                        <TableSortLabel
+                            active={orderBy === headCell.id}
+                            direction={orderBy === headCell.id ? order : 'asc'}
+                            onClick={createSortHandler(headCell.id)}
+                        >
+                            {headCell.label}
+                            {orderBy === headCell.id ? (
+                                <Box component="span" sx={visuallyHidden}>
+                                    {order === 'desc' ? 'sorted descending' : 'sorted ascending'}
+                                </Box>
+                            ) : null}
+                        </TableSortLabel>
+                    </TableCell>
+                ))}
+            </TableRow>
+        </TableHead>
+    );
 }
 
 function TableHeading() {
-  return (
+    return (
         <Typography
             sx={{ flex: '1 1 100%', pl: { sm: 2 }, pr: { xs: 1, sm: 1 }, pt: 2 }}
             variant="h6"
@@ -105,119 +105,119 @@ function TableHeading() {
         >
             Pockets
         </Typography>
-  );
+    );
 }
 
 export default function EnhancedTable(props: {
-  pockets: PocketData[],
-  setPocketVisibility: (index: number, isVisible: boolean) => void,
-  showOnlyPocket: (index: number) => void,
-  focusPocket: (index: number) => void,
-  highlightPocket: (index: number, isHighlighted: boolean) => void,
-  setTab: (tab: number, initialPocket?: number) => void
+    pockets: PocketData[],
+    setPocketVisibility: (index: number, isVisible: boolean) => void,
+    showOnlyPocket: (index: number) => void,
+    focusPocket: (index: number) => void,
+    highlightPocket: (index: number, isHighlighted: boolean) => void,
+    setTab: (tab: number, initialPocket?: number) => void;
 }) {
-  const [order, setOrder] = React.useState<Order>('asc');
-  const [orderBy, setOrderBy] = React.useState<keyof PocketData>('rank');
-  const [page, setPage] = React.useState(0);
-  const [dense, setDense] = React.useState(false);
-  const [rowsPerPage, setRowsPerPage] = React.useState(10);
-
-  const handleRequestSort = (
-    event: React.MouseEvent<unknown>,
-    property: keyof PocketData,
-  ) => {
-    const isAsc = orderBy === property && order === 'asc';
-    setOrder(isAsc ? 'desc' : 'asc');
-    setOrderBy(property);
-  };
-
-  const handleChangePage = (event: unknown, newPage: number) => {
-    setPage(newPage);
-  };
-
-  const handleChangeRowsPerPage = (event: React.ChangeEvent<HTMLInputElement>) => {
-    setRowsPerPage(parseInt(event.target.value, 10));
-    setPage(0);
-  };
-
-  const handleChangeDense = (event: React.ChangeEvent<HTMLInputElement>) => {
-    setDense(event.target.checked);
-  };
-
-  // Avoid a layout jump when reaching the last page with empty rows.
-  const emptyRows =
-    page > 0 ? Math.max(0, (1 + page) * rowsPerPage - props.pockets.length) : 0;
-
-  const visibleRows = React.useMemo(
-    () => 
-      props.pockets.slice().sort(getComparator(order, orderBy)).slice(page * rowsPerPage, page * rowsPerPage + rowsPerPage),
-      [order, orderBy, page, rowsPerPage],
-  );
-
-  const hasConservation = props.pockets.filter((e: PocketData) => e.avgConservation !== 0).length !== 0;
-  if(hasConservation && !headCells.find((e: HeadCell) => e.id === 'avgConservation')) {
-    headCells.push({
-        id: 'avgConservation',
-        numeric: true,
-        label: 'Avg conservation',
-    });
-  }
-
-  const hasAlphaFold = props.pockets.filter((e: PocketData) => e.avgAlphaFold !== 0).length !== 0;
-  if(hasAlphaFold && !headCells.find((e: HeadCell) => e.id === 'avgAlphaFold')) {
-    headCells.push({
-      id: 'avgAlphaFold',
-      numeric: true,
-      label: 'Avg AlphaFold score',
-    });
-  }
-
-  return (
-    <Box sx={{ width: '100%' }}>
-      <Paper sx={{ width: '100%' }}>
-        <TableHeading />
-        <TableContainer>
-          <Table
-            className='pocket-table'
-            size={dense ? 'small' : 'medium'}
-          >
-            <EnhancedTableHead
-              order={order}
-              orderBy={orderBy}
-              onRequestSort={handleRequestSort}
-              rowCount={props.pockets.length}
+    const [order, setOrder] = React.useState<Order>('asc');
+    const [orderBy, setOrderBy] = React.useState<keyof PocketData>('rank');
+    const [page, setPage] = React.useState(0);
+    const [dense, setDense] = React.useState(false);
+    const [rowsPerPage, setRowsPerPage] = React.useState(10);
+
+    const handleRequestSort = (
+        event: React.MouseEvent<unknown>,
+        property: keyof PocketData,
+    ) => {
+        const isAsc = orderBy === property && order === 'asc';
+        setOrder(isAsc ? 'desc' : 'asc');
+        setOrderBy(property);
+    };
+
+    const handleChangePage = (event: unknown, newPage: number) => {
+        setPage(newPage);
+    };
+
+    const handleChangeRowsPerPage = (event: React.ChangeEvent<HTMLInputElement>) => {
+        setRowsPerPage(parseInt(event.target.value, 10));
+        setPage(0);
+    };
+
+    const handleChangeDense = (event: React.ChangeEvent<HTMLInputElement>) => {
+        setDense(event.target.checked);
+    };
+
+    // Avoid a layout jump when reaching the last page with empty rows.
+    const emptyRows =
+        page > 0 ? Math.max(0, (1 + page) * rowsPerPage - props.pockets.length) : 0;
+
+    const visibleRows = React.useMemo(
+        () =>
+            props.pockets.slice().sort(getComparator(order, orderBy)).slice(page * rowsPerPage, page * rowsPerPage + rowsPerPage),
+        [order, orderBy, page, rowsPerPage],
+    );
+
+    const hasConservation = props.pockets.filter((e: PocketData) => e.avgConservation !== 0).length !== 0;
+    if (hasConservation && !headCells.find((e: HeadCell) => e.id === 'avgConservation')) {
+        headCells.push({
+            id: 'avgConservation',
+            numeric: true,
+            label: 'Avg conservation',
+        });
+    }
+
+    const hasAlphaFold = props.pockets.filter((e: PocketData) => e.avgAlphaFold !== 0).length !== 0;
+    if (hasAlphaFold && !headCells.find((e: HeadCell) => e.id === 'avgAlphaFold')) {
+        headCells.push({
+            id: 'avgAlphaFold',
+            numeric: true,
+            label: 'Avg AlphaFold score',
+        });
+    }
+
+    return (
+        <Box sx={{ width: '100%' }}>
+            <Paper sx={{ width: '100%' }}>
+                <TableHeading />
+                <TableContainer>
+                    <Table
+                        className='pocket-table'
+                        size={dense ? 'small' : 'medium'}
+                    >
+                        <EnhancedTableHead
+                            order={order}
+                            orderBy={orderBy}
+                            onRequestSort={handleRequestSort}
+                            rowCount={props.pockets.length}
+                        />
+                        <TableBody className='pocket-table-body'>
+                            {visibleRows.map((row, index) => (
+                                <DataTableRow key={row.name} pocket={row} dense={dense} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold}
+                                    setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
+                                    highlightPocket={props.highlightPocket} setTab={props.setTab} />
+                            ))}
+                            {emptyRows > 0 && (
+                                <TableRow
+                                    style={{
+                                        height: (dense ? 35 : 55) * emptyRows,
+                                    }}
+                                >
+                                </TableRow>
+                            )}
+                        </TableBody>
+                    </Table>
+                </TableContainer>
+                <TablePagination
+                    rowsPerPageOptions={[5, 10, 25]}
+                    component="div"
+                    count={props.pockets.length}
+                    rowsPerPage={rowsPerPage}
+                    page={page}
+                    onPageChange={handleChangePage}
+                    onRowsPerPageChange={handleChangeRowsPerPage}
+                />
+            </Paper>
+            <FormControlLabel
+                control={<Switch checked={dense} onChange={handleChangeDense} />}
+                label="Dense padding"
             />
-            <TableBody className='pocket-table-body'>
-              {visibleRows.map((row, index) => (
-                  <DataTableRow key={row.name} pocket={row} dense={dense} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold} 
-                  setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
-                  highlightPocket={props.highlightPocket} setTab={props.setTab} />
-              ))}
-              {emptyRows > 0 && (
-                <TableRow
-                  style={{
-                    height: (dense ? 35 : 55) * emptyRows,
-                  }}
-                >
-                </TableRow>
-                )}
-            </TableBody>
-          </Table>
-        </TableContainer>
-        <TablePagination
-          rowsPerPageOptions={[5, 10, 25]}
-          component="div"
-          count={props.pockets.length}
-          rowsPerPage={rowsPerPage}
-          page={page}
-          onPageChange={handleChangePage}
-          onRowsPerPageChange={handleChangeRowsPerPage}
-        />
-      </Paper>
-      <FormControlLabel
-        control={<Switch checked={dense} onChange={handleChangeDense} />}
-        label="Dense padding"
-      />
-    </Box>
-  );
+        </Box>
+    );
 }

From eba8e5c3625fe86816e36d4881d9fbf29e6139ba Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 21 Sep 2023 12:59:06 +0200
Subject: [PATCH 098/154] Add toggle button for all pockets

---
 frontend/client/viewer/application.tsx        |  11 +-
 .../viewer/components/data-table-row.tsx      |  15 +-
 .../client/viewer/components/data-table.tsx   | 389 ++++++++++--------
 .../client/viewer/components/pocket-tabs.tsx  |   4 +-
 4 files changed, 215 insertions(+), 204 deletions(-)

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 114418d5..ab7e2655 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -86,7 +86,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     this.onPolymerViewChange = this.onPolymerViewChange.bind(this);
     this.onPocketsViewChange = this.onPocketsViewChange.bind(this);
     this.onPolymerColorChange = this.onPolymerColorChange.bind(this);
-    this.onShowAllPockets = this.onShowAllPockets.bind(this);
+    this.onToggleAllPockets = this.onToggleAllPockets.bind(this);
     this.onSetPocketVisibility = this.onSetPocketVisibility.bind(this);
     this.onShowOnlyPocket = this.onShowOnlyPocket.bind(this);
     this.onFocusPocket = this.onFocusPocket.bind(this);
@@ -187,11 +187,9 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
     updatePolymerView(this.state.polymerView, this.props.molstarPlugin, isShowOnlyPredicted);
   }
 
-  onShowAllPockets() {
-    let index = 0;
-    this.state.data.pockets.forEach(pocket => {
-      this.onSetPocketVisibility(index, true);
-      index++;
+  onToggleAllPockets(visible: boolean) {
+    this.state.data.pockets.map((pocket, i) => {
+      this.onSetPocketVisibility(i, visible);
     });
   }
 
@@ -327,6 +325,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
             showOnlyPocket={this.onShowOnlyPocket}
             focusPocket={this.onFocusPocket}
             highlightPocket={this.onHighlightPocket}
+            toggleAllPockets={this.onToggleAllPockets}
             plugin={this.props.molstarPlugin}
             tab={this.state.tabIndex}
             key={this.state.numUpdated}
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index cd38d603..fc910703 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -43,7 +43,6 @@ export default class DataTableRow extends React.Component<{
         this.onPocketMouseEnter = this.onPocketMouseEnter.bind(this);
         this.onPocketMouseLeave = this.onPocketMouseLeave.bind(this);
         this.onPocketClick = this.onPocketClick.bind(this);
-        this.showOnlyClick = this.showOnlyClick.bind(this);
         this.togglePocketVisibility = this.togglePocketVisibility.bind(this);
         this.handleCreateTask = this.handleCreateTask.bind(this);
     }
@@ -74,10 +73,6 @@ export default class DataTableRow extends React.Component<{
         this.props.focusPocket(this.state.index);
     }
 
-    showOnlyClick() {
-        this.props.showOnlyPocket(this.state.index);
-    }
-
     togglePocketVisibility() {
         this.props.setPocketVisibility(this.state.index, !this.props.pocket.isVisible);
         //this changes the pocket visibility, so we have to render again
@@ -129,14 +124,6 @@ export default class DataTableRow extends React.Component<{
                                     Pocket {pocket.rank}
                                 </Typography>
                                 <div>
-                                    <button
-                                        type="button"
-                                        title="Show only this pocket"
-                                        className="btn btn-outline-secondary btnIcon"
-                                        onClick={this.showOnlyClick}
-                                    >
-                                        <i className="bi bi-eye" style={{ "width": "1em" }}></i>
-                                    </button>
                                     <button
                                         type="button"
                                         style={{
@@ -161,9 +148,9 @@ export default class DataTableRow extends React.Component<{
                                             <i className="bi bi-check-circle" style={{ "width": "1em" }}></i>
                                         }
                                     </button>
-                                    <Button variant="outlined" onClick={this.handleCreateTask}>Create task</Button>
                                 </div>
                                 <h4>Tasks</h4>
+                                <Button variant="outlined" onClick={this.handleCreateTask}>Create task</Button>
                                 <DataTableRowDetails pocket={pocket} />
                             </Box>
                         </Collapse>
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 1ab3d929..67523284 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -14,210 +14,233 @@ import FormControlLabel from '@mui/material/FormControlLabel';
 import Switch from '@mui/material/Switch';
 import { visuallyHidden } from '@mui/utils';
 
-import "./data-table.css"
+import "./data-table.css";
 import DataTableRow from './data-table-row';
 
 import { getComparator, Order } from './tools';
 import { PocketData } from '../../custom-types';
 
 interface HeadCell {
-  id: keyof PocketData;
-  label: string;
-  numeric: boolean;
+    id: keyof PocketData;
+    label: string;
+    numeric: boolean;
 }
 
 const headCells: HeadCell[] = [
-  {
-    id: 'rank',
-    numeric: false,
-    label: 'Rank',
-  },
-  {
-    id: 'score',
-    numeric: true,
-    label: 'Score',
-  },
-  {
-    id: 'probability',
-    numeric: true,
-    label: 'Probability',
-  },
-  {
-    id: 'residues',
-    numeric: true,
-    label: '# of residues'
-  },
-  //more are added dynamically based on available conservation/AlphaFold score in the EnhancedTable
+    {
+        id: 'rank',
+        numeric: false,
+        label: 'Rank',
+    },
+    {
+        id: 'score',
+        numeric: true,
+        label: 'Score',
+    },
+    {
+        id: 'probability',
+        numeric: true,
+        label: 'Probability',
+    },
+    {
+        id: 'residues',
+        numeric: true,
+        label: '# of residues'
+    },
+    //more are added dynamically based on available conservation/AlphaFold score in the EnhancedTable
 ];
 
 interface EnhancedTableProps {
-  onRequestSort: (event: React.MouseEvent<unknown>, property: keyof PocketData) => void;
-  order: Order;
-  orderBy: string;
-  rowCount: number;
+    onRequestSort: (event: React.MouseEvent<unknown>, property: keyof PocketData) => void;
+    order: Order;
+    orderBy: string;
+    rowCount: number;
 }
 
 function EnhancedTableHead(props: EnhancedTableProps) {
-  const { order, orderBy, rowCount, onRequestSort } =
-    props;
-  const createSortHandler =
-    (property: keyof PocketData) => (event: React.MouseEvent<unknown>) => {
-      onRequestSort(event, property);
+    const { order, orderBy, rowCount, onRequestSort } =
+        props;
+    const createSortHandler =
+        (property: keyof PocketData) => (event: React.MouseEvent<unknown>) => {
+            onRequestSort(event, property);
+        };
+
+    return (
+        <TableHead>
+            <TableRow>
+                <TableCell padding="checkbox"></TableCell>
+                {headCells.map((headCell) => (
+                    <TableCell
+                        key={headCell.id}
+                        align={headCell.numeric ? 'right' : 'left'}
+                        padding={'normal'}
+                        sortDirection={orderBy === headCell.id ? order : false}
+                    >
+                        <TableSortLabel
+                            active={orderBy === headCell.id}
+                            direction={orderBy === headCell.id ? order : 'asc'}
+                            onClick={createSortHandler(headCell.id)}
+                        >
+                            {headCell.label}
+                            {orderBy === headCell.id ? (
+                                <Box component="span" sx={visuallyHidden}>
+                                    {order === 'desc' ? 'sorted descending' : 'sorted ascending'}
+                                </Box>
+                            ) : null}
+                        </TableSortLabel>
+                    </TableCell>
+                ))}
+            </TableRow>
+        </TableHead>
+    );
+}
+
+function TableHeading(props: { toggleAllPockets: (visible: boolean) => void; }) {
+
+    const [visible, setVisible] = React.useState(true);
+
+    const onToggleAllPockets = () => {
+        props.toggleAllPockets(!visible);
+        setVisible(!visible);
     };
 
-  return (
-    <TableHead>
-      <TableRow>
-        <TableCell padding="checkbox"></TableCell>
-        {headCells.map((headCell) => (
-          <TableCell
-            key={headCell.id}
-            align={headCell.numeric ? 'right' : 'left'}
-            padding={'normal'}
-            sortDirection={orderBy === headCell.id ? order : false}
-          >
-            <TableSortLabel
-              active={orderBy === headCell.id}
-              direction={orderBy === headCell.id ? order : 'asc'}
-              onClick={createSortHandler(headCell.id)}
+    return (
+        <div>
+            <Typography
+                sx={{ flex: '1 1 100%', pl: { sm: 2 }, pr: { xs: 1, sm: 1 }, pt: 2 }}
+                variant="h6"
+                id="tableTitle"
             >
-              {headCell.label}
-              {orderBy === headCell.id ? (
-                <Box component="span" sx={visuallyHidden}>
-                  {order === 'desc' ? 'sorted descending' : 'sorted ascending'}
-                </Box>
-              ) : null}
-            </TableSortLabel>
-          </TableCell>
-        ))}
-      </TableRow>
-    </TableHead>
-  );
-}
-
-function TableHeading() {
-  return (
-        <Typography
-            sx={{ flex: '1 1 100%', pl: { sm: 2 }, pr: { xs: 1, sm: 1 }, pt: 2 }}
-            variant="h6"
-            id="tableTitle"
-            component="div"
-        >
-            Pockets
-        </Typography>
-  );
+                Pockets
+                <button
+                    style={{ marginLeft: "0.5rem" }}
+                    type="button"
+                    title="Show / hide all pockets."
+                    className="btn btn-outline-secondary btnIcon"
+                    onClick={onToggleAllPockets}>
+                    {visible ?
+                        <i className="bi bi-x-circle" style={{ "width": "1em" }}></i>
+                        :
+                        <i className="bi bi-check-circle" style={{ "width": "1em" }}></i>
+                    }
+                </button>
+            </Typography>
+        </div>
+
+    );
 }
 
 export default function EnhancedTable(props: {
-  pockets: PocketData[],
-  setPocketVisibility: (index: number, isVisible: boolean) => void,
-  showOnlyPocket: (index: number) => void,
-  focusPocket: (index: number) => void,
-  highlightPocket: (index: number, isHighlighted: boolean) => void,
-  setTab: (tab: number, initialPocket?: number) => void
+    pockets: PocketData[],
+    setPocketVisibility: (index: number, isVisible: boolean) => void,
+    showOnlyPocket: (index: number) => void,
+    focusPocket: (index: number) => void,
+    highlightPocket: (index: number, isHighlighted: boolean) => void,
+    setTab: (tab: number, initialPocket?: number) => void,
+    toggleAllPockets: (visible: boolean) => void,
 }) {
-  const [order, setOrder] = React.useState<Order>('asc');
-  const [orderBy, setOrderBy] = React.useState<keyof PocketData>('rank');
-  const [page, setPage] = React.useState(0);
-  const [dense, setDense] = React.useState(false);
-  const [rowsPerPage, setRowsPerPage] = React.useState(10);
-
-  const handleRequestSort = (
-    event: React.MouseEvent<unknown>,
-    property: keyof PocketData,
-  ) => {
-    const isAsc = orderBy === property && order === 'asc';
-    setOrder(isAsc ? 'desc' : 'asc');
-    setOrderBy(property);
-  };
-
-  const handleChangePage = (event: unknown, newPage: number) => {
-    setPage(newPage);
-  };
-
-  const handleChangeRowsPerPage = (event: React.ChangeEvent<HTMLInputElement>) => {
-    setRowsPerPage(parseInt(event.target.value, 10));
-    setPage(0);
-  };
-
-  const handleChangeDense = (event: React.ChangeEvent<HTMLInputElement>) => {
-    setDense(event.target.checked);
-  };
-
-  // Avoid a layout jump when reaching the last page with empty rows.
-  const emptyRows =
-    page > 0 ? Math.max(0, (1 + page) * rowsPerPage - props.pockets.length) : 0;
-
-  const visibleRows = React.useMemo(
-    () => 
-      props.pockets.slice().sort(getComparator(order, orderBy)).slice(page * rowsPerPage, page * rowsPerPage + rowsPerPage),
-      [order, orderBy, page, rowsPerPage],
-  );
-
-  const hasConservation = props.pockets.filter((e: PocketData) => e.avgConservation !== 0).length !== 0;
-  if(hasConservation && !headCells.find((e: HeadCell) => e.id === 'avgConservation')) {
-    headCells.push({
-        id: 'avgConservation',
-        numeric: true,
-        label: 'Avg conservation',
-    });
-  }
-
-  const hasAlphaFold = props.pockets.filter((e: PocketData) => e.avgAlphaFold !== 0).length !== 0;
-  if(hasAlphaFold && !headCells.find((e: HeadCell) => e.id === 'avgAlphaFold')) {
-    headCells.push({
-      id: 'avgAlphaFold',
-      numeric: true,
-      label: 'Avg AlphaFold score',
-    });
-  }
-
-  return (
-    <Box sx={{ width: '100%' }}>
-      <Paper sx={{ width: '100%' }}>
-        <TableHeading />
-        <TableContainer>
-          <Table
-            className='pocket-table'
-            size={dense ? 'small' : 'medium'}
-          >
-            <EnhancedTableHead
-              order={order}
-              orderBy={orderBy}
-              onRequestSort={handleRequestSort}
-              rowCount={props.pockets.length}
+    const [order, setOrder] = React.useState<Order>('asc');
+    const [orderBy, setOrderBy] = React.useState<keyof PocketData>('rank');
+    const [page, setPage] = React.useState(0);
+    const [dense, setDense] = React.useState(false);
+    const [rowsPerPage, setRowsPerPage] = React.useState(10);
+
+    const handleRequestSort = (
+        event: React.MouseEvent<unknown>,
+        property: keyof PocketData,
+    ) => {
+        const isAsc = orderBy === property && order === 'asc';
+        setOrder(isAsc ? 'desc' : 'asc');
+        setOrderBy(property);
+    };
+
+    const handleChangePage = (event: unknown, newPage: number) => {
+        setPage(newPage);
+    };
+
+    const handleChangeRowsPerPage = (event: React.ChangeEvent<HTMLInputElement>) => {
+        setRowsPerPage(parseInt(event.target.value, 10));
+        setPage(0);
+    };
+
+    const handleChangeDense = (event: React.ChangeEvent<HTMLInputElement>) => {
+        setDense(event.target.checked);
+    };
+
+    // Avoid a layout jump when reaching the last page with empty rows.
+    const emptyRows =
+        page > 0 ? Math.max(0, (1 + page) * rowsPerPage - props.pockets.length) : 0;
+
+    const visibleRows = React.useMemo(
+        () =>
+            props.pockets.slice().sort(getComparator(order, orderBy)).slice(page * rowsPerPage, page * rowsPerPage + rowsPerPage),
+        [order, orderBy, page, rowsPerPage],
+    );
+
+    const hasConservation = props.pockets.filter((e: PocketData) => e.avgConservation !== 0).length !== 0;
+    if (hasConservation && !headCells.find((e: HeadCell) => e.id === 'avgConservation')) {
+        headCells.push({
+            id: 'avgConservation',
+            numeric: true,
+            label: 'Avg conservation',
+        });
+    }
+
+    const hasAlphaFold = props.pockets.filter((e: PocketData) => e.avgAlphaFold !== 0).length !== 0;
+    if (hasAlphaFold && !headCells.find((e: HeadCell) => e.id === 'avgAlphaFold')) {
+        headCells.push({
+            id: 'avgAlphaFold',
+            numeric: true,
+            label: 'Avg AlphaFold score',
+        });
+    }
+
+    return (
+        <Box sx={{ width: '100%' }}>
+            <Paper sx={{ width: '100%' }}>
+                <TableHeading toggleAllPockets={props.toggleAllPockets} />
+                <TableContainer>
+                    <Table
+                        className='pocket-table'
+                        size={dense ? 'small' : 'medium'}
+                    >
+                        <EnhancedTableHead
+                            order={order}
+                            orderBy={orderBy}
+                            onRequestSort={handleRequestSort}
+                            rowCount={props.pockets.length}
+                        />
+                        <TableBody className='pocket-table-body'>
+                            {visibleRows.map((row, index) => (
+                                <DataTableRow key={row.name} pocket={row} dense={dense} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold}
+                                    setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
+                                    highlightPocket={props.highlightPocket} setTab={props.setTab} />
+                            ))}
+                            {emptyRows > 0 && (
+                                <TableRow
+                                    style={{
+                                        height: (dense ? 35 : 55) * emptyRows,
+                                    }}
+                                >
+                                </TableRow>
+                            )}
+                        </TableBody>
+                    </Table>
+                </TableContainer>
+                <TablePagination
+                    rowsPerPageOptions={[5, 10, 25]}
+                    component="div"
+                    count={props.pockets.length}
+                    rowsPerPage={rowsPerPage}
+                    page={page}
+                    onPageChange={handleChangePage}
+                    onRowsPerPageChange={handleChangeRowsPerPage}
+                />
+            </Paper>
+            <FormControlLabel
+                control={<Switch checked={dense} onChange={handleChangeDense} />}
+                label="Dense padding"
             />
-            <TableBody className='pocket-table-body'>
-              {visibleRows.map((row, index) => (
-                  <DataTableRow key={row.name} pocket={row} dense={dense} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold} 
-                  setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
-                  highlightPocket={props.highlightPocket} setTab={props.setTab} />
-              ))}
-              {emptyRows > 0 && (
-                <TableRow
-                  style={{
-                    height: (dense ? 35 : 55) * emptyRows,
-                  }}
-                >
-                </TableRow>
-                )}
-            </TableBody>
-          </Table>
-        </TableContainer>
-        <TablePagination
-          rowsPerPageOptions={[5, 10, 25]}
-          component="div"
-          count={props.pockets.length}
-          rowsPerPage={rowsPerPage}
-          page={page}
-          onPageChange={handleChangePage}
-          onRowsPerPageChange={handleChangeRowsPerPage}
-        />
-      </Paper>
-      <FormControlLabel
-        control={<Switch checked={dense} onChange={handleChangeDense} />}
-        label="Dense padding"
-      />
-    </Box>
-  );
+        </Box>
+    );
 }
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index e11f53d2..6cea9cb1 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -22,6 +22,7 @@ export default function BasicTabs(props: {
     setPocketVisibility: (index: number, isVisible: boolean) => void,
     showOnlyPocket: (index: number) => void,
     focusPocket: (index: number) => void,
+    toggleAllPockets: (visible: boolean) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
     plugin: PluginUIContext,
     tab: number,
@@ -46,7 +47,8 @@ export default function BasicTabs(props: {
             </Box>
             <CustomTabPanel value={props.tab} index={0}>
                 <EnhancedTable pockets={props.pockets} setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket}
-                    focusPocket={props.focusPocket} highlightPocket={props.highlightPocket} setTab={props.setTab} />
+                    focusPocket={props.focusPocket} highlightPocket={props.highlightPocket} setTab={props.setTab}
+                    toggleAllPockets={props.toggleAllPockets} />
             </CustomTabPanel>
             <CustomTabPanel value={props.tab} index={1}>
                 <PredictionInfoTab predictionInfo={props.predictionInfo} />

From 9458b1a444d04618bed50eb63e72e1f397a1b8d0 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 21 Sep 2023 13:27:46 +0200
Subject: [PATCH 099/154] Move pocket buttons to a new table column

---
 .../components/data-table-row-details.tsx     | 85 +++++++++++--------
 .../viewer/components/data-table-row.tsx      | 71 ++++++----------
 .../client/viewer/components/data-table.tsx   | 15 ++--
 3 files changed, 82 insertions(+), 89 deletions(-)

diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index f869db75..5dcec3dd 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -4,10 +4,11 @@ import TableBody from '@mui/material/TableBody';
 import TableCell from '@mui/material/TableCell';
 import TableHead from '@mui/material/TableHead';
 import TableRow from '@mui/material/TableRow';
+import { Button } from '@mui/material';
 import { ClientTaskLocalStorageData, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
 import { downloadDockingResult } from '../../tasks/server-docking-task';
 
-export default function DataTableRowDetails(props: { pocket: PocketData; }) {
+export default function DataTableRowDetails(props: { pocket: PocketData; setTab: (tab: number, initialPocket?: number) => void; }) {
     const pocket = props.pocket;
 
     let serverTasks = localStorage.getItem("serverTasks");
@@ -28,42 +29,52 @@ export default function DataTableRowDetails(props: { pocket: PocketData; }) {
         }
     };
 
+    const handleCreateTask = () => {
+        //the tab index is 2
+        props.setTab(2, Number(props.pocket.rank));
+    };
+
     return (
-        <Table size="small">
-            <TableHead>
-                <TableRow>
-                    <TableCell>Type</TableCell>
-                    <TableCell>Name</TableCell>
-                    <TableCell>Timestamp</TableCell>
-                    <TableCell>Status/result</TableCell>
-                </TableRow>
-            </TableHead>
-            <TableBody>
-                {clientTasksParsed.map((row: ClientTaskLocalStorageData) => {
-                    if (row.pocket === Number(pocket.rank)) {
-                        return (
-                            <TableRow key={row.pocket}>
-                                <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
-                                <TableCell>{"-"}</TableCell>
-                                <TableCell>{"-"}</TableCell>
-                                <TableCell>{row.data}</TableCell>
-                            </TableRow>
-                        );
-                    }
-                })}
-                {serverTasksParsed.map((row: ServerTaskLocalStorageData) => {
-                    if (row.pocket === Number(pocket.rank)) {
-                        return (
-                            <TableRow key={row.pocket}>
-                                <TableCell>{ServerTaskTypeDescriptors[row.type]}</TableCell>
-                                <TableCell>{row.name}</TableCell>
-                                <TableCell>{row.created}</TableCell>
-                                <TableCell>{row.status === "successful" ? <span onClick={() => handleResultClick(row)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : row.status}</TableCell>
-                            </TableRow>
-                        );
-                    }
-                })}
-            </TableBody>
-        </Table>
+        <div>
+            TODO: maybe we could add some more information here (out of the table)?
+            <h4>Tasks</h4>
+            <Button variant="outlined" onClick={handleCreateTask}>Create task</Button>
+            <Table size="small">
+                <TableHead>
+                    <TableRow>
+                        <TableCell>Type</TableCell>
+                        <TableCell>Name</TableCell>
+                        <TableCell>Timestamp</TableCell>
+                        <TableCell>Status/result</TableCell>
+                    </TableRow>
+                </TableHead>
+                <TableBody>
+                    {clientTasksParsed.map((row: ClientTaskLocalStorageData) => {
+                        if (row.pocket === Number(pocket.rank)) {
+                            return (
+                                <TableRow key={row.pocket}>
+                                    <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
+                                    <TableCell>{"-"}</TableCell>
+                                    <TableCell>{"-"}</TableCell>
+                                    <TableCell>{row.data}</TableCell>
+                                </TableRow>
+                            );
+                        }
+                    })}
+                    {serverTasksParsed.map((row: ServerTaskLocalStorageData) => {
+                        if (row.pocket === Number(pocket.rank)) {
+                            return (
+                                <TableRow key={row.pocket}>
+                                    <TableCell>{ServerTaskTypeDescriptors[row.type]}</TableCell>
+                                    <TableCell>{row.name}</TableCell>
+                                    <TableCell>{row.created}</TableCell>
+                                    <TableCell>{row.status === "successful" ? <span onClick={() => handleResultClick(row)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : row.status}</TableCell>
+                                </TableRow>
+                            );
+                        }
+                    })}
+                </TableBody>
+            </Table>
+        </div>
     );
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index fc910703..d2aafe94 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -2,7 +2,6 @@ import * as React from 'react';
 import Box from '@mui/material/Box';
 import TableCell from '@mui/material/TableCell';
 import TableRow from '@mui/material/TableRow';
-import Typography from '@mui/material/Typography';
 import IconButton from '@mui/material/IconButton';
 import KeyboardArrowDownIcon from '@mui/icons-material/KeyboardArrowDown';
 import KeyboardArrowUpIcon from '@mui/icons-material/KeyboardArrowUp';
@@ -12,7 +11,6 @@ import "bootstrap-icons/font/bootstrap-icons.css";
 import "./data-table.css";
 import { PocketData } from '../../custom-types';
 import { calculateColorWithAlpha } from './tools';
-import { Button } from '@mui/material';
 import DataTableRowDetails from "./data-table-row-details";
 
 export default class DataTableRow extends React.Component<{
@@ -44,7 +42,6 @@ export default class DataTableRow extends React.Component<{
         this.onPocketMouseLeave = this.onPocketMouseLeave.bind(this);
         this.onPocketClick = this.onPocketClick.bind(this);
         this.togglePocketVisibility = this.togglePocketVisibility.bind(this);
-        this.handleCreateTask = this.handleCreateTask.bind(this);
     }
 
     setOpen() {
@@ -79,11 +76,6 @@ export default class DataTableRow extends React.Component<{
         this.forceUpdate();
     }
 
-    handleCreateTask() {
-        //the tab index is 2
-        this.props.setTab(2, Number(this.props.pocket.rank));
-    }
-
     render() {
         const pocket = this.props.pocket;
         if (pocket.isVisible === undefined) { //for pockets that load for the first time
@@ -102,6 +94,33 @@ export default class DataTableRow extends React.Component<{
                             {this.state.open ? <KeyboardArrowUpIcon /> : <KeyboardArrowDownIcon />}
                         </IconButton>
                     </TableCell>
+                    <TableCell component="th" scope="row">
+                        <button
+                            type="button"
+                            title="Show / Hide pocket."
+                            className="btn btn-outline-secondary btnIcon"
+                            onClick={this.togglePocketVisibility}>
+                            {pocket.isVisible ?
+                                <i className="bi bi-x-circle" style={{ "width": "0.5em" }}></i>
+                                :
+                                <i className="bi bi-check-circle" style={{ "width": "0.5em" }}></i>
+                            }
+                        </button>
+                        <button
+                            type="button"
+                            style={{
+                                "display": pocket.isVisible ? "inline" : "none",
+                                "marginLeft": "0.5rem"
+                            }}
+                            title="Focus/highlight to this pocket."
+                            className="btn btn-outline-secondary btnIcon"
+                            onClick={this.onPocketClick}
+                            onMouseEnter={this.onPocketMouseEnter}
+                            onMouseLeave={this.onPocketMouseLeave}
+                        >
+                            <i className="bi bi-search" style={{ "width": "0.5em" }}></i>
+                        </button>
+                    </TableCell>
                     <TableCell component="th" scope="row" style={{
                         "backgroundColor": (pocket.isVisible || pocket.isVisible === undefined) ? calculateColorWithAlpha(0.75, this.props.pocket.color!) : "#ffffff"
                     }}>
@@ -109,9 +128,6 @@ export default class DataTableRow extends React.Component<{
                     </TableCell>
                     <TableCell align="right">{pocket.score}</TableCell>
                     <TableCell align="right">{pocket.probability}</TableCell>
-                    {
-                        //<TableCell align="right" style={{backgroundColor: "#" + row.color}}>{row.color}</TableCell>
-                    }
                     <TableCell align="right">{pocket.residues.length}</TableCell>
                     {this.props.hasConservation && <TableCell align="right">{pocket.avgConservation}</TableCell>}
                     {this.props.hasAlphaFold && <TableCell align="right">{pocket.avgAlphaFold}</TableCell>}
@@ -120,38 +136,7 @@ export default class DataTableRow extends React.Component<{
                     <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={6}>
                         <Collapse in={this.state.open} timeout="auto" unmountOnExit>
                             <Box sx={{ margin: 1 }}>
-                                <Typography variant="h6" gutterBottom component="div">
-                                    Pocket {pocket.rank}
-                                </Typography>
-                                <div>
-                                    <button
-                                        type="button"
-                                        style={{
-                                            "display": pocket.isVisible ? "inline" : "none",
-                                        }}
-                                        title="Focus/highlight to this pocket."
-                                        className="btn btn-outline-secondary btnIcon"
-                                        onClick={this.onPocketClick}
-                                        onMouseEnter={this.onPocketMouseEnter}
-                                        onMouseLeave={this.onPocketMouseLeave}
-                                    >
-                                        <i className="bi bi-search" style={{ "width": "1em" }}></i>
-                                    </button>
-                                    <button
-                                        type="button"
-                                        title="Show / Hide pocket."
-                                        className="btn btn-outline-secondary btnIcon"
-                                        onClick={this.togglePocketVisibility}>
-                                        {pocket.isVisible ?
-                                            <i className="bi bi-x-circle" style={{ "width": "1em" }}></i>
-                                            :
-                                            <i className="bi bi-check-circle" style={{ "width": "1em" }}></i>
-                                        }
-                                    </button>
-                                </div>
-                                <h4>Tasks</h4>
-                                <Button variant="outlined" onClick={this.handleCreateTask}>Create task</Button>
-                                <DataTableRowDetails pocket={pocket} />
+                                <DataTableRowDetails pocket={pocket} setTab={this.props.setTab} />
                             </Box>
                         </Collapse>
                     </TableCell>
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 67523284..2be13ebb 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -23,28 +23,27 @@ import { PocketData } from '../../custom-types';
 interface HeadCell {
     id: keyof PocketData;
     label: string;
-    numeric: boolean;
 }
 
 const headCells: HeadCell[] = [
+    {
+        id: 'rank',     // sort by rank even though there are buttons
+        label: 'Tools',
+    },
     {
         id: 'rank',
-        numeric: false,
         label: 'Rank',
     },
     {
         id: 'score',
-        numeric: true,
         label: 'Score',
     },
     {
         id: 'probability',
-        numeric: true,
         label: 'Probability',
     },
     {
         id: 'residues',
-        numeric: true,
         label: '# of residues'
     },
     //more are added dynamically based on available conservation/AlphaFold score in the EnhancedTable
@@ -72,8 +71,8 @@ function EnhancedTableHead(props: EnhancedTableProps) {
                 {headCells.map((headCell) => (
                     <TableCell
                         key={headCell.id}
-                        align={headCell.numeric ? 'right' : 'left'}
-                        padding={'normal'}
+                        align={'center'}
+                        padding={'none'}
                         sortDirection={orderBy === headCell.id ? order : false}
                     >
                         <TableSortLabel
@@ -181,7 +180,6 @@ export default function EnhancedTable(props: {
     if (hasConservation && !headCells.find((e: HeadCell) => e.id === 'avgConservation')) {
         headCells.push({
             id: 'avgConservation',
-            numeric: true,
             label: 'Avg conservation',
         });
     }
@@ -190,7 +188,6 @@ export default function EnhancedTable(props: {
     if (hasAlphaFold && !headCells.find((e: HeadCell) => e.id === 'avgAlphaFold')) {
         headCells.push({
             id: 'avgAlphaFold',
-            numeric: true,
             label: 'Avg AlphaFold score',
         });
     }

From d348cdbbdd3626a29a4f69893ce7f2def468cd9d Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 23 Sep 2023 22:32:27 +0200
Subject: [PATCH 100/154] Task parameters more generic

---
 frontend/client/custom-types.ts               |   2 +-
 frontend/client/viewer/application.tsx        | 586 +++++++++---------
 .../components/data-table-row-details.tsx     |   2 +-
 .../client/viewer/components/tasks-tab.tsx    |  74 ++-
 4 files changed, 337 insertions(+), 327 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 56256dfe..63f2077b 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -266,7 +266,7 @@ export interface ServerTaskInfo {
 
 export interface ServerTaskLocalStorageData {
     name: string,
-    params: string,
+    params: string[],
     pocket: number,
     created: string,
     status: string,
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index ab7e2655..7a5423ba 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -21,45 +21,45 @@ import { highlightSurfaceAtomsInViewerLabelId, overPaintPolymer, updatePolymerVi
  * @param predictionInfo Information about the prediction to be visualised.
  */
 export async function renderProteinView(predictionInfo: PredictionInfo) {
-  const wrapper = document.getElementById('application-molstar')!;
-  const MolstarPlugin = await createPluginUI(wrapper, {
-    ...DefaultPluginUISpec(),
-    layout: {
-      initial: {
-        isExpanded: false,
-        showControls: true,
-        controlsDisplay: "reactive",
-        regionState: {
-          top: "hidden",    //sequence
-          left: (window.innerWidth > 1200) ? "collapsed" : "hidden",
-          //tree with some components, hide for small and medium screens
-          bottom: "hidden", //shows log information
-          right: "hidden"   //structure tools
+    const wrapper = document.getElementById('application-molstar')!;
+    const MolstarPlugin = await createPluginUI(wrapper, {
+        ...DefaultPluginUISpec(),
+        layout: {
+            initial: {
+                isExpanded: false,
+                showControls: true,
+                controlsDisplay: "reactive",
+                regionState: {
+                    top: "hidden",    //sequence
+                    left: (window.innerWidth > 1200) ? "collapsed" : "hidden",
+                    //tree with some components, hide for small and medium screens
+                    bottom: "hidden", //shows log information
+                    right: "hidden"   //structure tools
+                }
+            }
+        },
+        components: {
+            remoteState: 'none'
         }
-      }
-    },
-    components: {
-      remoteState: 'none'
-    }
-  });
+    });
 
-  // If the Mol* plugin is maximized, hide the React components.
-  MolstarPlugin.layout.events.updated.subscribe(() => {
-    const information = document.getElementById('information')!;
-    const visualizationToolbox = document.getElementById('visualization-toolbox')!;
+    // If the Mol* plugin is maximized, hide the React components.
+    MolstarPlugin.layout.events.updated.subscribe(() => {
+        const information = document.getElementById('information')!;
+        const visualizationToolbox = document.getElementById('visualization-toolbox')!;
 
-    information.style.display = MolstarPlugin.layout.state.isExpanded ? "none" : "block";
-    visualizationToolbox.style.display = MolstarPlugin.layout.state.isExpanded ? "none" : "block";
-  });
+        information.style.display = MolstarPlugin.layout.state.isExpanded ? "none" : "block";
+        visualizationToolbox.style.display = MolstarPlugin.layout.state.isExpanded ? "none" : "block";
+    });
 
-  // Before rendering the data, clear the results of client-side tasks.
-  localStorage.removeItem("clientTasks");
+    // Before rendering the data, clear the results of client-side tasks.
+    localStorage.removeItem("clientTasks");
 
-  // Render pocket list on the right side (or bottom for smartphones) using React.
-  const pocketListContainer = (window.innerWidth >= 768) ? document.getElementById('pocket-list-aside') : document.getElementById('pocket-list-aside-mobile');
-  const pocketListRoot = createRoot(pocketListContainer!);
-  pocketListRoot.render(<Application molstarPlugin={MolstarPlugin} predictionInfo={predictionInfo}
-    pocketsView={PocketsViewType.Surface_Atoms_Color} polymerView={PolymerViewType.Gaussian_Surface} polymerColor={PolymerColorType.Clean} />);
+    // Render pocket list on the right side (or bottom for smartphones) using React.
+    const pocketListContainer = (window.innerWidth >= 768) ? document.getElementById('pocket-list-aside') : document.getElementById('pocket-list-aside-mobile');
+    const pocketListRoot = createRoot(pocketListContainer!);
+    pocketListRoot.render(<Application molstarPlugin={MolstarPlugin} predictionInfo={predictionInfo}
+        pocketsView={PocketsViewType.Surface_Atoms_Color} polymerView={PolymerViewType.Gaussian_Surface} polymerColor={PolymerColorType.Clean} />);
 }
 
 /**
@@ -67,282 +67,278 @@ export async function renderProteinView(predictionInfo: PredictionInfo) {
  */
 export class Application extends React.Component<ReactApplicationProps, ReactApplicationState>
 {
-  state = {
-    "isLoading": true,
-    "data": {} as PredictionData,
-    "error": undefined,
-    "polymerView": this.props.polymerView,
-    "pocketsView": this.props.pocketsView,
-    "polymerColor": this.props.polymerColor,
-    "isShowOnlyPredicted": false,
-    "pluginRcsb": {} as RcsbFv,
-    "numUpdated": 0,
-    "tabIndex": 0,
-    "initialPocket": 1
-  };
-
-  constructor(props: ReactApplicationProps) {
-    super(props);
-    this.onPolymerViewChange = this.onPolymerViewChange.bind(this);
-    this.onPocketsViewChange = this.onPocketsViewChange.bind(this);
-    this.onPolymerColorChange = this.onPolymerColorChange.bind(this);
-    this.onToggleAllPockets = this.onToggleAllPockets.bind(this);
-    this.onSetPocketVisibility = this.onSetPocketVisibility.bind(this);
-    this.onShowOnlyPocket = this.onShowOnlyPocket.bind(this);
-    this.onFocusPocket = this.onFocusPocket.bind(this);
-    this.onHighlightPocket = this.onHighlightPocket.bind(this);
-    this.onShowConfidentChange = this.onShowConfidentChange.bind(this);
-    this.changeTab = this.changeTab.bind(this);
-  }
-
-  componentDidMount() {
-    this.loadData();
-    this.getTaskList();
-  }
-
-  /**
-   * Loads the data from the server and sends them to the plugins.
-   * Also renders the tool box on the bottom of the visualization using React.
-   */
-  async loadData() {
-    this.setState({
-      "isLoading": true,
-      "error": undefined,
-    });
-    const { molstarPlugin, predictionInfo } = this.props;
-
-    let loadedData: [PredictionData, RcsbFv] | null = null;
-
-    //at first we need the plugins to download the needed data and visualise them
-    await sendDataToPlugins(
-      molstarPlugin,
-      predictionInfo.database,
-      predictionInfo.id,
-      predictionInfo.metadata.structureName,
-      predictionInfo.metadata.predictedStructure ? true : false
-    ).then((data) => {
-      loadedData = data;
-      this.setState({
-        "isLoading": false,
-        "data": data[0],
-        "pluginRcsb": data[1]
-      });
-    }).catch((error) => {
-      this.setState({
-        "isLoading": false,
-      });
-      console.log(error);
-    });
+    state = {
+        "isLoading": true,
+        "data": {} as PredictionData,
+        "error": undefined,
+        "polymerView": this.props.polymerView,
+        "pocketsView": this.props.pocketsView,
+        "polymerColor": this.props.polymerColor,
+        "isShowOnlyPredicted": false,
+        "pluginRcsb": {} as RcsbFv,
+        "numUpdated": 0,
+        "tabIndex": 0,
+        "initialPocket": 1
+    };
+
+    constructor(props: ReactApplicationProps) {
+        super(props);
+        this.onPolymerViewChange = this.onPolymerViewChange.bind(this);
+        this.onPocketsViewChange = this.onPocketsViewChange.bind(this);
+        this.onPolymerColorChange = this.onPolymerColorChange.bind(this);
+        this.onToggleAllPockets = this.onToggleAllPockets.bind(this);
+        this.onSetPocketVisibility = this.onSetPocketVisibility.bind(this);
+        this.onShowOnlyPocket = this.onShowOnlyPocket.bind(this);
+        this.onFocusPocket = this.onFocusPocket.bind(this);
+        this.onHighlightPocket = this.onHighlightPocket.bind(this);
+        this.onShowConfidentChange = this.onShowConfidentChange.bind(this);
+        this.changeTab = this.changeTab.bind(this);
+    }
 
-    if (!loadedData) return;
-
-    // Render the tool box on the bottom of the visualization using React.
-    const toolBoxContainer = document.getElementById('visualization-toolbox');
-    const toolBoxRoot = createRoot(toolBoxContainer!);
-    const downloadAs = `prankweb-${this.props.predictionInfo.metadata.predictionName}.zip`;
-    const isPredicted = predictionInfo.metadata["predictedStructure"] === true;
-
-    toolBoxRoot.render(<VisualizationToolBox
-      downloadUrl={getApiDownloadUrl(this.props.predictionInfo)}
-      downloadAs={downloadAs}
-      molstarPlugin={this.props.molstarPlugin}
-      predictionData={loadedData[0]}
-      pluginRcsb={loadedData[1]}
-      isPredicted={isPredicted}
-      polymerView={this.state.polymerView}
-      pocketsView={this.state.pocketsView}
-      polymerColor={this.state.polymerColor}
-      onShowConfidentChange={this.onShowConfidentChange}
-      onPolymerViewChange={this.onPolymerViewChange}
-      onPocketsViewChange={this.onPocketsViewChange}
-      onPolymerColorChange={this.onPolymerColorChange}
-    />);
-  }
-
-  // The following functions are called by the child components to change the visualisation via the child components.
-  onPolymerViewChange(value: PolymerViewType) {
-    this.setState({ "polymerView": value });
-    updatePolymerView(value, this.props.molstarPlugin, this.state.isShowOnlyPredicted);
-  }
-
-  onPocketsViewChange(value: PocketsViewType) {
-    this.setState({ "pocketsView": value });
-    let index = 0;
-    this.state.data.pockets.forEach(pocket => {
-      this.onSetPocketVisibility(index, pocket.isVisible ? true : false, value);
-      index++;
-    });
-  }
+    componentDidMount() {
+        this.loadData();
+        this.getDockingTaskList();
+    }
 
-  onPolymerColorChange(value: PolymerColorType) {
-    this.setState({ "polymerColor": value });
-    overPaintPolymer(value, this.props.molstarPlugin, this.state.data);
-  }
+    /**
+     * Loads the data from the server and sends them to the plugins.
+     * Also renders the tool box on the bottom of the visualization using React.
+     */
+    async loadData() {
+        this.setState({
+            "isLoading": true,
+            "error": undefined,
+        });
+        const { molstarPlugin, predictionInfo } = this.props;
+
+        let loadedData: [PredictionData, RcsbFv] | null = null;
+
+        //at first we need the plugins to download the needed data and visualise them
+        await sendDataToPlugins(
+            molstarPlugin,
+            predictionInfo.database,
+            predictionInfo.id,
+            predictionInfo.metadata.structureName,
+            predictionInfo.metadata.predictedStructure ? true : false
+        ).then((data) => {
+            loadedData = data;
+            this.setState({
+                "isLoading": false,
+                "data": data[0],
+                "pluginRcsb": data[1]
+            });
+        }).catch((error) => {
+            this.setState({
+                "isLoading": false,
+            });
+            console.log(error);
+        });
+
+        if (!loadedData) return;
+
+        // Render the tool box on the bottom of the visualization using React.
+        const toolBoxContainer = document.getElementById('visualization-toolbox');
+        const toolBoxRoot = createRoot(toolBoxContainer!);
+        const downloadAs = `prankweb-${this.props.predictionInfo.metadata.predictionName}.zip`;
+        const isPredicted = predictionInfo.metadata["predictedStructure"] === true;
+
+        toolBoxRoot.render(<VisualizationToolBox
+            downloadUrl={getApiDownloadUrl(this.props.predictionInfo)}
+            downloadAs={downloadAs}
+            molstarPlugin={this.props.molstarPlugin}
+            predictionData={loadedData[0]}
+            pluginRcsb={loadedData[1]}
+            isPredicted={isPredicted}
+            polymerView={this.state.polymerView}
+            pocketsView={this.state.pocketsView}
+            polymerColor={this.state.polymerColor}
+            onShowConfidentChange={this.onShowConfidentChange}
+            onPolymerViewChange={this.onPolymerViewChange}
+            onPocketsViewChange={this.onPocketsViewChange}
+            onPolymerColorChange={this.onPolymerColorChange}
+        />);
+    }
 
-  onShowConfidentChange() {
-    const isShowOnlyPredicted = !this.state.isShowOnlyPredicted;
-    this.setState({
-      "isShowOnlyPredicted": isShowOnlyPredicted
-    });
-    updatePolymerView(this.state.polymerView, this.props.molstarPlugin, isShowOnlyPredicted);
-  }
+    // The following functions are called by the child components to change the visualisation via the child components.
+    onPolymerViewChange(value: PolymerViewType) {
+        this.setState({ "polymerView": value });
+        updatePolymerView(value, this.props.molstarPlugin, this.state.isShowOnlyPredicted);
+    }
 
-  onToggleAllPockets(visible: boolean) {
-    this.state.data.pockets.map((pocket, i) => {
-      this.onSetPocketVisibility(i, visible);
-    });
-  }
+    onPocketsViewChange(value: PocketsViewType) {
+        this.setState({ "pocketsView": value });
+        let index = 0;
+        this.state.data.pockets.forEach(pocket => {
+            this.onSetPocketVisibility(index, pocket.isVisible ? true : false, value);
+            index++;
+        });
+    }
 
-  onSetPocketVisibility(index: number, isVisible: boolean, value?: PocketsViewType) {
-    let stateData: PredictionData = { ...this.state.data };
-    stateData.pockets[index].isVisible = isVisible;
-    this.setState({
-      data: stateData
-    });
+    onPolymerColorChange(value: PolymerColorType) {
+        this.setState({ "polymerColor": value });
+        overPaintPolymer(value, this.props.molstarPlugin, this.state.data);
+    }
+
+    onShowConfidentChange() {
+        const isShowOnlyPredicted = !this.state.isShowOnlyPredicted;
+        this.setState({
+            "isShowOnlyPredicted": isShowOnlyPredicted
+        });
+        updatePolymerView(this.state.polymerView, this.props.molstarPlugin, isShowOnlyPredicted);
+    }
 
-    //resolve RCSB at first - do it by recoloring the pocket to the default color value
-    //currently there is no other way to "remove" one of the pockets without modyfing the others
-    const newColor = isVisible ? "#" + this.state.data.pockets[index].color : "#F9F9F9";
-    const track = this.state.pluginRcsb.getBoardData().find(e => e.trackId === "pocketsTrack");
-    if (track) {
-      track.trackData!.filter((e: RcsbFvTrackDataElementInterface) => e.provenanceName === `pocket${index + 1}`).forEach((foundPocket: RcsbFvTrackDataElementInterface) => (foundPocket.color = newColor));
-      const newData = track.trackData;
-      this.state.pluginRcsb.updateTrackData("pocketsTrack", newData!);
+    onToggleAllPockets(visible: boolean) {
+        this.state.data.pockets.map((pocket, i) => {
+            this.onSetPocketVisibility(i, visible);
+        });
     }
 
-    //then resolve Mol*
-    //here value may be passed as an parameter whilst changing the pocket view type, because the state is not updated yet.
-    //Otherwise the value is taken from the state.
-    if (value === null || value === undefined) {
-      showPocketInCurrentRepresentation(this.props.molstarPlugin, this.state.pocketsView, index, isVisible);
+    onSetPocketVisibility(index: number, isVisible: boolean, value?: PocketsViewType) {
+        let stateData: PredictionData = { ...this.state.data };
+        stateData.pockets[index].isVisible = isVisible;
+        this.setState({
+            data: stateData
+        });
+
+        //resolve RCSB at first - do it by recoloring the pocket to the default color value
+        //currently there is no other way to "remove" one of the pockets without modyfing the others
+        const newColor = isVisible ? "#" + this.state.data.pockets[index].color : "#F9F9F9";
+        const track = this.state.pluginRcsb.getBoardData().find(e => e.trackId === "pocketsTrack");
+        if (track) {
+            track.trackData!.filter((e: RcsbFvTrackDataElementInterface) => e.provenanceName === `pocket${index + 1}`).forEach((foundPocket: RcsbFvTrackDataElementInterface) => (foundPocket.color = newColor));
+            const newData = track.trackData;
+            this.state.pluginRcsb.updateTrackData("pocketsTrack", newData!);
+        }
+
+        //then resolve Mol*
+        //here value may be passed as an parameter whilst changing the pocket view type, because the state is not updated yet.
+        //Otherwise the value is taken from the state.
+        if (value === null || value === undefined) {
+            showPocketInCurrentRepresentation(this.props.molstarPlugin, this.state.pocketsView, index, isVisible);
+        }
+        else {
+            showPocketInCurrentRepresentation(this.props.molstarPlugin, value, index, isVisible);
+        }
     }
-    else {
-      showPocketInCurrentRepresentation(this.props.molstarPlugin, value, index, isVisible);
+
+    onShowOnlyPocket(index: number) {
+        let i = 0;
+        this.state.data.pockets.forEach(pocket => {
+            this.onSetPocketVisibility(i, (index === i) ? true : false);
+            i++;
+        });
     }
-  }
 
-  onShowOnlyPocket(index: number) {
-    let i = 0;
-    this.state.data.pockets.forEach(pocket => {
-      this.onSetPocketVisibility(i, (index === i) ? true : false);
-      i++;
-    });
-  }
-
-  onFocusPocket(index: number) {
-    const pocket = this.state.data.pockets[index];
-    highlightSurfaceAtomsInViewerLabelId(this.props.molstarPlugin, pocket.surface, true);
-  }
-
-  onHighlightPocket(index: number, isHighlighted: boolean) {
-    const pocket = this.state.data.pockets[index];
-    highlightSurfaceAtomsInViewerLabelId(this.props.molstarPlugin, pocket.surface, false);
-    //currently the residues are not de-selected on mouse out, could be potentially changed in the future
-  }
-
-  /**
-   * Polls the server for the status of the tasks.
-   */
-  async getTaskList() {
-    //this applies to the docking task only, may fetch multiple backend tasks in the future
-    let taskStatusJSON = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, { cache: "no-store" })
-      .then(res => res.json())
-      .catch(err => {
-        return;
-      }); //we could handle the error, but we do not care if the poll fails sometimes
-
-    if (taskStatusJSON) {
-      //look into the local storage and check if there are any updates
-      let savedTasks = localStorage.getItem("serverTasks");
-      if (!savedTasks) savedTasks = "[]";
-      const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
-      tasks.forEach(async (task: ServerTaskLocalStorageData, i: number) => {
-        if (task.status === "successful" || task.status === "failed") return;
-
-        const individualTask: ServerTaskInfo = taskStatusJSON["tasks"].find((t: ServerTaskInfo) => t.initialData.hash === task.params);
-        if (individualTask) {
-          if (individualTask.status !== task.status) {
-            //update the status
-            tasks[i].status = individualTask.status;
-
-            //download the computed data
-            if (individualTask.status === "successful") {
-              const data = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/public/result.json`, {
-                method: 'POST',
-                headers: {
-                  'Accept': 'application/json',
-                  'Content-Type': 'application/json'
-                },
-                body: JSON.stringify({
-                  "hash": task.params,
-                }
-                )
-              }).then(res => res.json()).catch(err => console.log(err));
-              tasks[i].responseData = data;
-            }
+    onFocusPocket(index: number) {
+        const pocket = this.state.data.pockets[index];
+        highlightSurfaceAtomsInViewerLabelId(this.props.molstarPlugin, pocket.surface, true);
+    }
 
-            //save the updated tasks
-            localStorage.setItem("serverTasks", JSON.stringify(tasks));
+    onHighlightPocket(index: number, isHighlighted: boolean) {
+        const pocket = this.state.data.pockets[index];
+        highlightSurfaceAtomsInViewerLabelId(this.props.molstarPlugin, pocket.surface, false);
+        //currently the residues are not de-selected on mouse out, could be potentially changed in the future
+    }
 
-            console.log("saving the updated tasks");
-            //and trigger re-render
-            this.setState(prevState => ({
-              numUpdated: prevState.numUpdated + 1
-            }));
-          }
+    /**
+     * Polls the server for the status of the docking tasks.
+     */
+    async getDockingTaskList() {
+        //this applies to the docking task only, may fetch multiple backend tasks in the future
+        let taskStatusJSON = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, { cache: "no-store" })
+            .then(res => res.json())
+            .catch(err => {
+                return;
+            }); //we could handle the error, but we do not care if the poll fails sometimes
+
+        if (taskStatusJSON) {
+            //look into the local storage and check if there are any updates
+            let savedTasks = localStorage.getItem("serverTasks");
+            if (!savedTasks) savedTasks = "[]";
+            const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
+            tasks.forEach(async (task: ServerTaskLocalStorageData, i: number) => {
+                if (task.status === "successful" || task.status === "failed") return;
+
+                const individualTask: ServerTaskInfo = taskStatusJSON["tasks"].find((t: ServerTaskInfo) => t.initialData.hash === task.params[0]);
+                if (individualTask) {
+                    if (individualTask.status !== task.status) {
+                        //update the status
+                        tasks[i].status = individualTask.status;
+
+                        //download the computed data
+                        if (individualTask.status === "successful") {
+                            const data = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/public/result.json`, {
+                                method: 'POST',
+                                headers: {
+                                    'Accept': 'application/json',
+                                    'Content-Type': 'application/json'
+                                },
+                                body: JSON.stringify({
+                                    "hash": task.params,
+                                }
+                                )
+                            }).then(res => res.json()).catch(err => console.log(err));
+                            tasks[i].responseData = data;
+                        }
+
+                        //save the updated tasks
+                        localStorage.setItem("serverTasks", JSON.stringify(tasks));
+
+                        //and trigger re-render
+                        this.setState(prevState => ({
+                            numUpdated: prevState.numUpdated + 1
+                        }));
+                    }
+                }
+            });
         }
-      });
+        //poll again after 7 seconds
+        setTimeout(() => this.getDockingTaskList(), 7000);
     }
-    //poll again after 7 seconds
-    setTimeout(() => this.getTaskList(), 7000);
-  }
-
-  changeTab(num: number, pocketIndex?: number) {
-    this.setState({ tabIndex: num, numUpdated: this.state.numUpdated + 1 });
-    if (pocketIndex !== undefined) {
-      this.setState({ initialPocket: pocketIndex });
-    }
-  }
-
-  render() {
-    if (this.state.isLoading) {
-      return (
-        <div>
-          <h1 className="text-center">Loading...</h1>
-        </div>
-      );
+
+    changeTab(num: number, pocketIndex?: number) {
+        this.setState({ tabIndex: num, numUpdated: this.state.numUpdated + 1 });
+        if (pocketIndex !== undefined) {
+            this.setState({ initialPocket: pocketIndex });
+        }
     }
-    const { predictionInfo } = this.props;
-    const downloadAs = `prankweb-${predictionInfo.metadata.predictionName}.zip`;
-    if (this.state.data) {
-      const isPredicted = predictionInfo.metadata["predictedStructure"] === true;
-      return (
-        <div>
-          <BasicTabs
-            pockets={this.state.data.pockets}
-            predictionInfo={this.props.predictionInfo}
-            setPocketVisibility={this.onSetPocketVisibility}
-            showOnlyPocket={this.onShowOnlyPocket}
-            focusPocket={this.onFocusPocket}
-            highlightPocket={this.onHighlightPocket}
-            toggleAllPockets={this.onToggleAllPockets}
-            plugin={this.props.molstarPlugin}
-            tab={this.state.tabIndex}
-            key={this.state.numUpdated}
-            setTab={this.changeTab}
-            initialPocket={this.state.initialPocket}
-          />
-        </div>
-      );
+
+    render() {
+        if (this.state.isLoading) {
+            return (
+                <div>
+                    <h1 className="text-center">Loading...</h1>
+                </div>
+            );
+        }
+        if (this.state.data) {
+            return (
+                <div>
+                    <BasicTabs
+                        pockets={this.state.data.pockets}
+                        predictionInfo={this.props.predictionInfo}
+                        setPocketVisibility={this.onSetPocketVisibility}
+                        showOnlyPocket={this.onShowOnlyPocket}
+                        focusPocket={this.onFocusPocket}
+                        highlightPocket={this.onHighlightPocket}
+                        toggleAllPockets={this.onToggleAllPockets}
+                        plugin={this.props.molstarPlugin}
+                        tab={this.state.tabIndex}
+                        key={this.state.numUpdated}
+                        setTab={this.changeTab}
+                        initialPocket={this.state.initialPocket}
+                    />
+                </div>
+            );
+        }
+        console.error("Can't load data:", this.state.error);
+        return (
+            <div style={{ "textAlign": "center" }}>
+                <h1 className="text-center">Can't load data</h1>
+                <button className="btn btn-warning" onClick={this.loadData}>
+                    Force reload
+                </button>
+            </div>
+        );
     }
-    console.error("Can't load data:", this.state.error);
-    return (
-      <div style={{ "textAlign": "center" }}>
-        <h1 className="text-center">Can't load data</h1>
-        <button className="btn btn-warning" onClick={this.loadData}>
-          Force reload
-        </button>
-      </div>
-    );
-  }
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index 5dcec3dd..e9a0a253 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -22,7 +22,7 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
     const handleResultClick = (serverTask: ServerTaskLocalStorageData) => {
         switch (serverTask.type) {
             case ServerTaskType.Docking:
-                downloadDockingResult(serverTask.params, serverTask.responseData.url);
+                downloadDockingResult(serverTask.params[0], serverTask.responseData.url);
                 break;
             default:
                 break;
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index cbaa8eb4..fdce3dad 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -28,7 +28,8 @@ type TaskTypeMenuItem = {
     specificType: ServerTaskType | ClientTaskType;
     type: TaskType,
     name: string,
-    compute: (params: string, customName: string, pocketIndex: number) => void;
+    compute: (params: string[], customName: string, pocketIndex: number) => void;
+    parameterDescriptions: string[];
 };
 
 export default function TasksTab(props: { pockets: PocketData[], predictionInfo: PredictionInfo, plugin: PluginUIContext, initialPocket: number; }) {
@@ -53,9 +54,9 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                     });
 
                     localStorage.setItem("clientTasks", JSON.stringify(tasks));
-                    console.log(tasks);
                 });
-            }
+            },
+            parameterDescriptions: []
         },
         {
             id: 2,
@@ -76,9 +77,9 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                     });
 
                     localStorage.setItem("clientTasks", JSON.stringify(tasks));
-                    console.log(tasks);
                 });
-            }
+            },
+            parameterDescriptions: []
         },
         {
             id: 3,
@@ -99,20 +100,24 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                     "responseData": null
                 });
                 localStorage.setItem("serverTasks", JSON.stringify(tasks));
-                console.log(tasks);
-                computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], params, [], props.plugin);
-            }
+                computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], params[0], [], props.plugin);
+            },
+            parameterDescriptions: [
+                "Enter the molecule in SMILES format",
+            ]
         }
     ];
 
     const [task, setTask] = React.useState<TaskTypeMenuItem>(tasks[0]);
     const [pocketNumber, setPocketNumber] = React.useState<number>(props.initialPocket);
     const [name, setName] = React.useState<string>("");
-    const [parameters, setParameters] = React.useState<string>("");
+    const [parameters, setParameters] = React.useState<string[]>([]);
     const [forceUpdate, setForceUpdate] = React.useState<number>(0);
 
     const handleTaskTypeChange = (event: SelectChangeEvent) => {
-        setTask(tasks.find(task => task.id == Number(event.target.value))!);
+        const newTask = tasks.find(task => task.id == Number(event.target.value))!;
+        setTask(newTask);
+        setParameters(Array(newTask.parameterDescriptions.length).fill(""));
     };
 
     const handlePocketNumberChange = (event: SelectChangeEvent) => {
@@ -131,7 +136,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
     const handleResultClick = (serverTask: ServerTaskLocalStorageData) => {
         switch (serverTask.type) {
             case ServerTaskType.Docking:
-                downloadDockingResult(serverTask.params, serverTask.responseData.url);
+                downloadDockingResult(serverTask.params[0], serverTask.responseData.url);
                 break;
             default:
                 break;
@@ -183,25 +188,11 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                                 </FormControl>
                             </td>
                         </tr>
-
-                        {task?.type === TaskType.Server &&
+                        {// allow to name only server tasks
+                            task?.type === TaskType.Server &&
                             <tr>
-                                <td>
-                                    <FormControl sx={{ minWidth: "15rem", margin: "0.5rem" }}>
-                                        <TextField
-                                            label="Enter task parameters"
-                                            multiline
-                                            maxRows={8}
-                                            variant="standard"
-                                            value={parameters}
-                                            onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
-                                                setParameters(event.target.value);
-                                            }}
-                                        />
-                                    </FormControl>
-                                </td>
-                                <td>
-                                    <FormControl sx={{ minWidth: "15rem", margin: "0.5rem" }}>
+                                <td colSpan={2}>
+                                    <FormControl sx={{ width: "100%", margin: "0.5rem" }}>
                                         <TextField
                                             label="Enter task name"
                                             variant="standard"
@@ -212,8 +203,31 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                                         />
                                     </FormControl>
                                 </td>
-                            </tr>}
+                            </tr>
+                        }
 
+                        {// render parameter input fields
+                            task?.parameterDescriptions.map((description: string, i: number) =>
+                                <tr key={i}>
+                                    <td colSpan={2}>
+                                        <FormControl sx={{ width: "100%", margin: "0.5rem" }}>
+                                            <TextField
+                                                label={description}
+                                                multiline
+                                                maxRows={8}
+                                                variant="standard"
+                                                value={parameters[i]}
+                                                onChange={(event: React.ChangeEvent<HTMLInputElement>) => {
+                                                    const newParameters = [...parameters];
+                                                    newParameters[i] = event.target.value;
+                                                    setParameters(newParameters);
+                                                }}
+                                            />
+                                        </FormControl>
+                                    </td>
+                                </tr>
+                            )
+                        }
                         <tr>
                             <td></td>
                             <td>

From 1ff7bdae35e4df863952b391d896f2132ff52b25 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 23 Sep 2023 23:43:34 +0200
Subject: [PATCH 101/154] Better styles

---
 .../client/viewer/components/tasks-tab.css    | 12 +++
 .../client/viewer/components/tasks-tab.tsx    | 15 +--
 .../components/visualization-tool-box.css     | 37 ++++++-
 .../components/visualization-tool-box.tsx     | 96 +++++++++----------
 4 files changed, 97 insertions(+), 63 deletions(-)
 create mode 100644 frontend/client/viewer/components/tasks-tab.css

diff --git a/frontend/client/viewer/components/tasks-tab.css b/frontend/client/viewer/components/tasks-tab.css
new file mode 100644
index 00000000..74a57ae3
--- /dev/null
+++ b/frontend/client/viewer/components/tasks-tab.css
@@ -0,0 +1,12 @@
+.create-task-table {
+    width: 100%;
+}
+
+.create-task-table tr {
+    width: 100%;
+}
+
+.create-task-table td {
+    padding: 0.5rem;
+    width: 50%;
+}
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index fdce3dad..7acfefdf 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -12,6 +12,7 @@ import TableCell from '@mui/material/TableCell';
 import TableHead from '@mui/material/TableHead';
 import TableRow from '@mui/material/TableRow';
 
+import "./tasks-tab.css";
 import { PredictionInfo } from "../../prankweb-api";
 import { computeDockingTaskOnBackend, downloadDockingResult } from "../../tasks/server-docking-task";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
@@ -156,11 +157,11 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
             <h3>Tasks</h3>
             <div>
                 <h4>Create task</h4>
-                <table>
+                <table className="create-task-table">
                     <tbody>
                         <tr>
                             <td>
-                                <FormControl sx={{ minWidth: "15rem", margin: "0.5rem" }}>
+                                <FormControl sx={{ width: "100%" }}>
                                     <InputLabel>Task type</InputLabel>
                                     <Select
                                         labelId="task"
@@ -174,7 +175,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                                 </FormControl>
                             </td>
                             <td>
-                                <FormControl sx={{ minWidth: "15rem", margin: "0.5rem" }}>
+                                <FormControl sx={{ width: "100%" }}>
                                     <InputLabel>Pocket number</InputLabel>
                                     <Select
                                         labelId="pocket-number"
@@ -192,7 +193,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                             task?.type === TaskType.Server &&
                             <tr>
                                 <td colSpan={2}>
-                                    <FormControl sx={{ width: "100%", margin: "0.5rem" }}>
+                                    <FormControl sx={{ width: "100%" }}>
                                         <TextField
                                             label="Enter task name"
                                             variant="standard"
@@ -210,7 +211,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                             task?.parameterDescriptions.map((description: string, i: number) =>
                                 <tr key={i}>
                                     <td colSpan={2}>
-                                        <FormControl sx={{ width: "100%", margin: "0.5rem" }}>
+                                        <FormControl sx={{ width: "100%" }}>
                                             <TextField
                                                 label={description}
                                                 multiline
@@ -229,10 +230,10 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                             )
                         }
                         <tr>
-                            <td></td>
                             <td>
-                                <Button variant="contained" sx={{ marginTop: "1rem", margin: "0.5rem" }} onClick={handleSubmitButton}>Create task</Button>
+                                <Button variant="contained" onClick={handleSubmitButton}>Create task</Button>
                             </td>
+                            <td></td>
                         </tr>
                     </tbody>
                 </table>
diff --git a/frontend/client/viewer/components/visualization-tool-box.css b/frontend/client/viewer/components/visualization-tool-box.css
index fcbc922d..e4d1fd95 100644
--- a/frontend/client/viewer/components/visualization-tool-box.css
+++ b/frontend/client/viewer/components/visualization-tool-box.css
@@ -1,10 +1,37 @@
 .visualization-toolbox-row {
-    display: flex;
-    justify-content: space-around;
     align-items: center;
     padding-top: 10px;
-    flex-wrap: wrap;
-    row-gap: 10px;
+    width: 100%;
+}
+
+.visualization-toolbox-option {
+    width: 33.3%;
+    display: inline-block;
+    text-align: center;
+}
+
+.visualization-toolbox-option > * {
+    vertical-align: middle;
+    margin-left: auto;
+    margin-right: auto;
+    width: 90%;
+    cursor: pointer;
+}
+
+.visualization-toolbox-formcontrol {
+    width: 100%;
+}
+
+.visualization-toolbox-select {
+    width: 100%;
+}
+
+.visualization-toolbox-button {
+    width: 100%;
+}
+
+.MuiOutlinedInput-notchedOutline {
+    width: 100%;
 }
 
 .visualization-toolbox-option-name {
@@ -16,4 +43,4 @@
 .visualization-toolbox-option-link {
     text-decoration: none;
     color: inherit;
-}
\ No newline at end of file
+}
diff --git a/frontend/client/viewer/components/visualization-tool-box.tsx b/frontend/client/viewer/components/visualization-tool-box.tsx
index d5d5cac4..02894dfd 100644
--- a/frontend/client/viewer/components/visualization-tool-box.tsx
+++ b/frontend/client/viewer/components/visualization-tool-box.tsx
@@ -124,67 +124,61 @@ export class VisualizationToolBox extends React.Component<{
                 <div className="visualization-toolbox-row">
                     <div className="visualization-toolbox-option">
                         <div className="visualization-toolbox-option-description">
-                            <Box>
-                                <FormControl size="small">
-                                    <InputLabel id="protein-select-label">Protein visualization</InputLabel>
-                                    <Select
-                                        labelId="protein-select-label"
-                                        id="protein-select"
-                                        value={this.state.polymerView}
-                                        label="Protein visualization"
-                                        onChange={(event) => this.changePolymerView(event.target.value as PolymerViewType)}
-                                    >
-                                        <MenuItem value={PolymerViewType.Atoms}>Balls and Sticks</MenuItem>
-                                        <MenuItem value={PolymerViewType.Gaussian_Surface}>Surface</MenuItem>
-                                        <MenuItem value={PolymerViewType.Cartoon}>Cartoon</MenuItem>
-                                    </Select>
-                                </FormControl>
-                            </Box>
+                            <FormControl size="small" className="visualization-toolbox-formcontrol">
+                                <Select
+                                    labelId="protein-select-label"
+                                    id="protein-select"
+                                    value={this.state.polymerView}
+                                    onChange={(event) => this.changePolymerView(event.target.value as PolymerViewType)}
+                                    className="visualization-toolbox-select"
+                                >
+                                    <MenuItem value={PolymerViewType.Atoms}>Balls and Sticks</MenuItem>
+                                    <MenuItem value={PolymerViewType.Gaussian_Surface}>Surface</MenuItem>
+                                    <MenuItem value={PolymerViewType.Cartoon}>Cartoon</MenuItem>
+                                </Select>
+                                <FormHelperText sx={{ textAlign: "center" }}>Protein visualization</FormHelperText>
+                            </FormControl>
                         </div>
                     </div>
 
                     <div className="visualization-toolbox-option">
                         <div className="visualization-toolbox-option-description">
-                            <Box>
-                                <FormControl size="small">
-                                    <InputLabel id="pockets-color-select-label">Pockets visualization (color by)</InputLabel>
-                                    <Select
-                                        labelId="pockets-color-select-label"
-                                        id="pockets-color-select"
-                                        value={this.state.pocketsView}
-                                        label="Pockets visualization (color by)"
-                                        onChange={(event) => this.changePocketsView(event.target.value as PocketsViewType)}
-                                    >
-                                        <MenuItem value={PocketsViewType.Ball_Stick_Atoms_Color}>Balls and Sticks (atoms)</MenuItem>
-                                        <MenuItem value={PocketsViewType.Ball_Stick_Residues_Color}>Balls and Sticks (residues)</MenuItem>
-                                        <MenuItem value={PocketsViewType.Surface_Atoms_Color}>Surface (atoms)</MenuItem>
-                                        <MenuItem value={PocketsViewType.Surface_Residues_Color}>Surface (residues)</MenuItem>
-                                    </Select>
-                                </FormControl>
-                            </Box>
+                            <FormControl size="small" className="visualization-toolbox-formcontrol">
+                                <Select
+                                    labelId="pockets-color-select-label"
+                                    id="pockets-color-select"
+                                    value={this.state.pocketsView}
+                                    onChange={(event) => this.changePocketsView(event.target.value as PocketsViewType)}
+                                    className="visualization-toolbox-select"
+                                >
+                                    <MenuItem value={PocketsViewType.Ball_Stick_Atoms_Color}>Balls and Sticks (atoms)</MenuItem>
+                                    <MenuItem value={PocketsViewType.Ball_Stick_Residues_Color}>Balls and Sticks (residues)</MenuItem>
+                                    <MenuItem value={PocketsViewType.Surface_Atoms_Color}>Surface (atoms)</MenuItem>
+                                    <MenuItem value={PocketsViewType.Surface_Residues_Color}>Surface (residues)</MenuItem>
+                                </Select>
+                                <FormHelperText sx={{ textAlign: "center" }}>Pockets visualization (color by)</FormHelperText>
+                            </FormControl>
                         </div>
                     </div>
 
                     <div className="visualization-toolbox-option">
                         <div className="visualization-toolbox-option-description">
-                            <Box>
-                                <FormControl size="small">
-                                    <InputLabel id="polymer-color-select-label">Polymer coloring</InputLabel>
-                                    <Select
-                                        labelId="pockets-color-select-label"
-                                        id="pockets-color-select"
-                                        value={this.state.polymerColor}
-                                        label="Polymer coloring"
-                                        onChange={(event) => this.changePolymerColor(event.target.value as PolymerColorType)}
-                                    >
-                                        <MenuItem value={PolymerColorType.Clean}>Clear</MenuItem>
-                                        {this.scoresDataAvailable(this.props.predictionData.structure.scores.conservation) &&
-                                            <MenuItem value={PolymerColorType.Conservation}>Conservation</MenuItem>}
-                                        {this.scoresDataAvailable(this.props.predictionData.structure.scores.plddt) &&
-                                            <MenuItem value={PolymerColorType.AlphaFold}>AlphaFold confidence</MenuItem>}
-                                    </Select>
-                                </FormControl>
-                            </Box>
+                            <FormControl size="small" className="visualization-toolbox-formcontrol">
+                                <Select
+                                    labelId="pockets-color-select-label"
+                                    id="pockets-color-select"
+                                    value={this.state.polymerColor}
+                                    onChange={(event) => this.changePolymerColor(event.target.value as PolymerColorType)}
+                                    className="visualization-toolbox-select"
+                                >
+                                    <MenuItem value={PolymerColorType.Clean}>Clear</MenuItem>
+                                    {this.scoresDataAvailable(this.props.predictionData.structure.scores.conservation) &&
+                                        <MenuItem value={PolymerColorType.Conservation}>Conservation</MenuItem>}
+                                    {this.scoresDataAvailable(this.props.predictionData.structure.scores.plddt) &&
+                                        <MenuItem value={PolymerColorType.AlphaFold}>AlphaFold confidence</MenuItem>}
+                                </Select>
+                                <FormHelperText sx={{ textAlign: "center" }}>Polymer coloring</FormHelperText>
+                            </FormControl>
                         </div>
                     </div>
                 </div>

From 515490cf42f0aa1a13b20fc12ae6a851ba772a6f Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 23 Sep 2023 23:48:36 +0200
Subject: [PATCH 102/154] Remove unnecessary styles

---
 frontend/client/viewer/application.css        | 40 ++-----------------
 .../components/visualization-tool-box.css     |  4 --
 2 files changed, 4 insertions(+), 40 deletions(-)

diff --git a/frontend/client/viewer/application.css b/frontend/client/viewer/application.css
index 4ddae962..09078a2f 100644
--- a/frontend/client/viewer/application.css
+++ b/frontend/client/viewer/application.css
@@ -33,11 +33,11 @@
 }
 
 #application-rcsb::-webkit-scrollbar {
-    height: 5px;    /* horizontal scrollbar */
-    width: 5px;     /* vertical scrollbar */
+    height: 5px; /* horizontal scrollbar */
+    width: 5px; /* vertical scrollbar */
 }
 
-#application-rcsb::-webkit-scrollbar-track {   
+#application-rcsb::-webkit-scrollbar-track {
     background: #f1f1f1;
 }
 
@@ -47,7 +47,7 @@
 }
 
 #application-rcsb::-webkit-scrollbar-thumb:hover {
-    background: #555; 
+    background: #555;
 }
 
 #information {
@@ -71,35 +71,3 @@
         bottom: auto;
     }
 }
-
-#sequence-view {
-    user-select: none;
-}
-
-.btn.btn-predicted {
-    color: #6c757d;
-    border-color: #6c757d;
-    background-color: #fff3cd;
-}
-
-.btn.btn-predicted:hover {
-    color: #fff3cd;
-    background-color: #6c757d;
-    border-color: #6c757d;
-}
-
-.card-body.predicted {
-    color: #664d03;
-    background-color: #fff3cd;
-    border-color: #ffecb5;
-}
-
-/* Bootstrap updates to make the view more compact. */
-
-.card .card-header {
-    padding: 0.2rem 0.5rem 0 0.5rem;
-}
-
-.card .card-body {
-    padding: 0.5rem 1rem;
-}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/visualization-tool-box.css b/frontend/client/viewer/components/visualization-tool-box.css
index e4d1fd95..c16ea5ad 100644
--- a/frontend/client/viewer/components/visualization-tool-box.css
+++ b/frontend/client/viewer/components/visualization-tool-box.css
@@ -30,10 +30,6 @@
     width: 100%;
 }
 
-.MuiOutlinedInput-notchedOutline {
-    width: 100%;
-}
-
 .visualization-toolbox-option-name {
     font-size: 1.2em;
     font-weight: bold;

From a8ccd2cb74ea90c8519308098a530054185ad1e3 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 24 Sep 2023 00:01:14 +0200
Subject: [PATCH 103/154] LocalStorage include saving structure id

---
 frontend/client/viewer/application.tsx           |  6 +++---
 .../viewer/components/data-table-row-details.tsx |  6 +++---
 .../client/viewer/components/data-table-row.tsx  |  5 +++--
 frontend/client/viewer/components/data-table.tsx |  3 ++-
 .../client/viewer/components/pocket-tabs.tsx     |  2 +-
 frontend/client/viewer/components/tasks-tab.tsx  | 16 ++++++++--------
 6 files changed, 20 insertions(+), 18 deletions(-)

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 7a5423ba..8056a4d4 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -53,7 +53,7 @@ export async function renderProteinView(predictionInfo: PredictionInfo) {
     });
 
     // Before rendering the data, clear the results of client-side tasks.
-    localStorage.removeItem("clientTasks");
+    localStorage.removeItem(`${predictionInfo.id}_clientTasks`);
 
     // Render pocket list on the right side (or bottom for smartphones) using React.
     const pocketListContainer = (window.innerWidth >= 768) ? document.getElementById('pocket-list-aside') : document.getElementById('pocket-list-aside-mobile');
@@ -253,7 +253,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
 
         if (taskStatusJSON) {
             //look into the local storage and check if there are any updates
-            let savedTasks = localStorage.getItem("serverTasks");
+            let savedTasks = localStorage.getItem(`${this.props.predictionInfo.id}_serverTasks`);
             if (!savedTasks) savedTasks = "[]";
             const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
             tasks.forEach(async (task: ServerTaskLocalStorageData, i: number) => {
@@ -282,7 +282,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
                         }
 
                         //save the updated tasks
-                        localStorage.setItem("serverTasks", JSON.stringify(tasks));
+                        localStorage.setItem(`${this.props.predictionInfo.id}_serverTasks`, JSON.stringify(tasks));
 
                         //and trigger re-render
                         this.setState(prevState => ({
diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index e9a0a253..59b6077a 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -8,14 +8,14 @@ import { Button } from '@mui/material';
 import { ClientTaskLocalStorageData, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
 import { downloadDockingResult } from '../../tasks/server-docking-task';
 
-export default function DataTableRowDetails(props: { pocket: PocketData; setTab: (tab: number, initialPocket?: number) => void; }) {
+export default function DataTableRowDetails(props: { pocket: PocketData; setTab: (tab: number, initialPocket?: number) => void, structureId: string; }) {
     const pocket = props.pocket;
 
-    let serverTasks = localStorage.getItem("serverTasks");
+    let serverTasks = localStorage.getItem(`${props.structureId}_serverTasks`);
     if (!serverTasks) serverTasks = "[]";
     const serverTasksParsed: ServerTaskLocalStorageData[] = JSON.parse(serverTasks);
 
-    let clientTasks = localStorage.getItem("clientTasks");
+    let clientTasks = localStorage.getItem(`${props.structureId}_clientTasks`);
     if (!clientTasks) clientTasks = "[]";
     const clientTasksParsed: ClientTaskLocalStorageData[] = JSON.parse(clientTasks);
 
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index d2aafe94..376872f9 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -23,7 +23,8 @@ export default class DataTableRow extends React.Component<{
     showOnlyPocket: (index: number) => void,
     focusPocket: (index: number) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
-    setTab: (tab: number, initialPocket?: number) => void;
+    setTab: (tab: number, initialPocket?: number) => void,
+    structureId: string;
 }, {
     open: boolean,
     index: number,
@@ -136,7 +137,7 @@ export default class DataTableRow extends React.Component<{
                     <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={6}>
                         <Collapse in={this.state.open} timeout="auto" unmountOnExit>
                             <Box sx={{ margin: 1 }}>
-                                <DataTableRowDetails pocket={pocket} setTab={this.props.setTab} />
+                                <DataTableRowDetails pocket={pocket} setTab={this.props.setTab} structureId={this.props.structureId} />
                             </Box>
                         </Collapse>
                     </TableCell>
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 2be13ebb..08d55907 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -137,6 +137,7 @@ export default function EnhancedTable(props: {
     highlightPocket: (index: number, isHighlighted: boolean) => void,
     setTab: (tab: number, initialPocket?: number) => void,
     toggleAllPockets: (visible: boolean) => void,
+    structureId: string;
 }) {
     const [order, setOrder] = React.useState<Order>('asc');
     const [orderBy, setOrderBy] = React.useState<keyof PocketData>('rank');
@@ -211,7 +212,7 @@ export default function EnhancedTable(props: {
                             {visibleRows.map((row, index) => (
                                 <DataTableRow key={row.name} pocket={row} dense={dense} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold}
                                     setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
-                                    highlightPocket={props.highlightPocket} setTab={props.setTab} />
+                                    highlightPocket={props.highlightPocket} setTab={props.setTab} structureId={props.structureId} />
                             ))}
                             {emptyRows > 0 && (
                                 <TableRow
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index 6cea9cb1..14c2679b 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -48,7 +48,7 @@ export default function BasicTabs(props: {
             <CustomTabPanel value={props.tab} index={0}>
                 <EnhancedTable pockets={props.pockets} setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket}
                     focusPocket={props.focusPocket} highlightPocket={props.highlightPocket} setTab={props.setTab}
-                    toggleAllPockets={props.toggleAllPockets} />
+                    toggleAllPockets={props.toggleAllPockets} structureId={props.predictionInfo.id} />
             </CustomTabPanel>
             <CustomTabPanel value={props.tab} index={1}>
                 <PredictionInfoTab predictionInfo={props.predictionInfo} />
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 7acfefdf..40d0b13b 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -44,7 +44,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                 const promise = computePocketVolume(props.plugin, props.pockets[pocketIndex]);
 
                 promise.then((task: ClientTask) => {
-                    let savedTasks = localStorage.getItem("clientTasks");
+                    let savedTasks = localStorage.getItem(`${props.predictionInfo.id}_clientTasks`);
                     if (!savedTasks) savedTasks = "[]";
                     const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
 
@@ -54,7 +54,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                         "data": task.data
                     });
 
-                    localStorage.setItem("clientTasks", JSON.stringify(tasks));
+                    localStorage.setItem(`${props.predictionInfo.id}_clientTasks`, JSON.stringify(tasks));
                 });
             },
             parameterDescriptions: []
@@ -67,7 +67,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
             compute: (params, customName, pocketIndex) => {
                 const promise = getDockingTaskCount(props.predictionInfo, props.pockets[pocketIndex]);
                 promise.then((task: ClientTask) => {
-                    let savedTasks = localStorage.getItem("clientTasks");
+                    let savedTasks = localStorage.getItem(`${props.predictionInfo.id}_clientTasks`);
                     if (!savedTasks) savedTasks = "[]";
                     const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
 
@@ -77,7 +77,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                         "data": task.data
                     });
 
-                    localStorage.setItem("clientTasks", JSON.stringify(tasks));
+                    localStorage.setItem(`${props.predictionInfo.id}_clientTasks`, JSON.stringify(tasks));
                 });
             },
             parameterDescriptions: []
@@ -88,7 +88,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
             type: TaskType.Server,
             name: "Docking",
             compute: (params, customName, pocketIndex) => {
-                let savedTasks = localStorage.getItem("serverTasks");
+                let savedTasks = localStorage.getItem(`${props.predictionInfo.id}_serverTasks`);
                 if (!savedTasks) savedTasks = "[]";
                 const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
                 tasks.push({
@@ -100,7 +100,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                     "type": ServerTaskType.Docking,
                     "responseData": null
                 });
-                localStorage.setItem("serverTasks", JSON.stringify(tasks));
+                localStorage.setItem(`${props.predictionInfo.id}_serverTasks`, JSON.stringify(tasks));
                 computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], params[0], [], props.plugin);
             },
             parameterDescriptions: [
@@ -144,11 +144,11 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
         }
     };
 
-    let savedTasks = localStorage.getItem("serverTasks");
+    let savedTasks = localStorage.getItem(`${props.predictionInfo.id}_serverTasks`);
     if (!savedTasks) savedTasks = "[]";
     const tasksFromLocalStorage: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
 
-    let savedClientTasks = localStorage.getItem("clientTasks");
+    let savedClientTasks = localStorage.getItem(`${props.predictionInfo.id}_clientTasks`);
     if (!savedClientTasks) savedClientTasks = "[]";
     const finishedClientTasks: ClientTaskLocalStorageData[] = JSON.parse(savedClientTasks);
 

From 7ac0bee2382e2be574b104d60f815396cc80a57d Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 8 Oct 2023 11:48:49 +0200
Subject: [PATCH 104/154] NPM packages update

---
 frontend/package-lock.json | 375 +++++++++++++++++++------------------
 frontend/package.json      |  24 +--
 2 files changed, 203 insertions(+), 196 deletions(-)

diff --git a/frontend/package-lock.json b/frontend/package-lock.json
index 025759cc..4314aa80 100644
--- a/frontend/package-lock.json
+++ b/frontend/package-lock.json
@@ -7,16 +7,16 @@
       "name": "prankweb-frontend",
       "license": "MIT",
       "dependencies": {
-        "@mui/icons-material": "^5.14.9",
-        "@mui/lab": "^5.0.0-alpha.144",
-        "@mui/material": "^5.14.9",
+        "@mui/icons-material": "^5.14.12",
+        "@mui/lab": "^5.0.0-alpha.147",
+        "@mui/material": "^5.14.12",
         "@rcsb/rcsb-saguaro": "^2.5.13",
-        "autoprefixer": "^10.4.15",
+        "autoprefixer": "^10.4.16",
         "bootstrap": "^5.3.2",
-        "bootstrap-icons": "^1.11.0",
+        "bootstrap-icons": "^1.11.1",
         "clean-webpack-plugin": "^4.0.0",
         "copy-webpack-plugin": "^11.0.0",
-        "core-js": "^3.32.2",
+        "core-js": "^3.33.0",
         "cross-env": "^7.0.3",
         "css-loader": "^6.8.1",
         "express-http-proxy": "^2.0.0",
@@ -25,14 +25,14 @@
         "html-loader": "^4.2.0",
         "html-webpack-plugin": "^5.5.3",
         "mini-css-extract-plugin": "^2.7.6",
-        "molstar": "^3.39.0",
+        "molstar": "^3.40.1",
         "postcss-loader": "^7.3.3",
         "quickhull3d": "^2.1.0",
         "react": "^18.2.0",
         "react-dom": "^18.2.0",
-        "react-draggable": "^4.4.5",
+        "react-draggable": "^4.4.6",
         "react-icons": "^4.11.0",
-        "sass": "^1.67.0",
+        "sass": "^1.69.0",
         "sass-loader": "^13.3.2",
         "style-loader": "^3.3.3",
         "typescript": "^5.2.2",
@@ -41,12 +41,12 @@
         "webpack-cli": "^5.1.4",
         "webpack-merge": "^5.9.0",
         "webpackbar": "^5.0.2",
-        "winston": "^3.10.0",
+        "winston": "^3.11.0",
         "yaml": "^2.3.2"
       },
       "devDependencies": {
-        "@types/react": "^18.2.21",
-        "@types/react-dom": "^18.2.7",
+        "@types/react": "^18.2.25",
+        "@types/react-dom": "^18.2.11",
         "esbuild-loader": "^4.0.2",
         "exports-loader": "^4.0.0",
         "express": "^4.18.2",
@@ -110,9 +110,9 @@
       }
     },
     "node_modules/@babel/runtime": {
-      "version": "7.22.15",
-      "resolved": "https://registry.npmjs.org/@babel/runtime/-/runtime-7.22.15.tgz",
-      "integrity": "sha512-T0O+aa+4w0u06iNmapipJXMV4HoUir03hpx3/YqXXhu9xim3w+dVphjFWl1OH8NbZHw5Lbm9k45drDkgq2VNNA==",
+      "version": "7.23.1",
+      "resolved": "https://registry.npmjs.org/@babel/runtime/-/runtime-7.23.1.tgz",
+      "integrity": "sha512-hC2v6p8ZSI/W0HUzh3V8C5g+NwSKzKPtJwSpTjwl0o297GP9+ZLQSkdvHz46CM3LqyoXxq+5G9komY+eSqSO0g==",
       "dependencies": {
         "regenerator-runtime": "^0.14.0"
       },
@@ -823,14 +823,14 @@
       }
     },
     "node_modules/@mui/base": {
-      "version": "5.0.0-beta.15",
-      "resolved": "https://registry.npmjs.org/@mui/base/-/base-5.0.0-beta.15.tgz",
-      "integrity": "sha512-Xtom3YSdi0iwYPtyVRFUEGoRwi6IHWixPwifDKaK+4PkEPtUWMU5YOIJfTsmC59ri+dFvA3oBNSiTPUGGrklZw==",
+      "version": "5.0.0-beta.18",
+      "resolved": "https://registry.npmjs.org/@mui/base/-/base-5.0.0-beta.18.tgz",
+      "integrity": "sha512-e9ZCy/ndhyt5MTshAS3qAUy/40UiO0jX+kAo6a+XirrPJE+rrQW+mKPSI0uyp+5z4Vh+z0pvNoJ2S2gSrNz3BQ==",
       "dependencies": {
-        "@babel/runtime": "^7.22.15",
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@@ -8787,6 +8786,14 @@
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diff --git a/frontend/package.json b/frontend/package.json
index 229c11f1..72e7d795 100644
--- a/frontend/package.json
+++ b/frontend/package.json
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     "exports-loader": "^4.0.0",
     "express": "^4.18.2",

From e54f514301f25f88555f69a83dd39635227e9e22 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 9 Oct 2023 21:11:17 +0200
Subject: [PATCH 105/154] Fix API for docking tasks

---
 flower/requirements.txt                | 2 +-
 frontend/client/viewer/application.tsx | 6 +++---
 web-server/requirements.txt            | 2 +-
 web-server/src/api_v2.py               | 5 +++--
 web-server/src/docking_task.py         | 4 ++--
 5 files changed, 10 insertions(+), 9 deletions(-)

diff --git a/flower/requirements.txt b/flower/requirements.txt
index 38e02499..2f166cd2 100644
--- a/flower/requirements.txt
+++ b/flower/requirements.txt
@@ -1,3 +1,3 @@
-flask==2.0.2
+flask==3.0.0
 celery==5.2.1
 gunicorn==20.1.0
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 8056a4d4..b0344501 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -274,9 +274,9 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
                                     'Content-Type': 'application/json'
                                 },
                                 body: JSON.stringify({
-                                    "hash": task.params,
-                                }
-                                )
+                                    "hash": task.params[0],
+                                    "pocket": task.pocket,
+                                })
                             }).then(res => res.json()).catch(err => console.log(err));
                             tasks[i].responseData = data;
                         }
diff --git a/web-server/requirements.txt b/web-server/requirements.txt
index 38e02499..2f166cd2 100644
--- a/web-server/requirements.txt
+++ b/web-server/requirements.txt
@@ -1,3 +1,3 @@
-flask==2.0.2
+flask==3.0.0
 celery==5.2.1
 gunicorn==20.1.0
diff --git a/web-server/src/api_v2.py b/web-server/src/api_v2.py
index 8db31305..b3263328 100644
--- a/web-server/src/api_v2.py
+++ b/web-server/src/api_v2.py
@@ -78,10 +78,11 @@ def route_post_docking_file(database_name: str, prediction_name: str):
 def route_get_docking_file_with_param(database_name: str, prediction_name: str, file_name: str):
     data = request.get_json(force=True)
     param = data.get("hash", None)
-    if data is None or param is None:
+    pocket = data.get("pocket", None)
+    if data is None or param is None or pocket is None:
         return "", 404
     dt = DockingTask(database_name=database_name)
-    return dt.get_file_with_post_param(prediction_name.upper(), file_name, param)
+    return dt.get_file_with_post_param(prediction_name.upper(), file_name, param, str(pocket))
 
 @api_v2.route(
     "/docking/<database_name>/<prediction_name>/tasks",
diff --git a/web-server/src/docking_task.py b/web-server/src/docking_task.py
index adf3aa06..05fc2522 100644
--- a/web-server/src/docking_task.py
+++ b/web-server/src/docking_task.py
@@ -38,7 +38,7 @@ def __init__(self, database_name: str):
         self.database_name = database_name
         self.root_path = os.path.join(self._get_docking_task_directory(), self.database_name)
 
-    def get_file_with_post_param(self, prediction_id: str, file_name: str, data_hash: str):
+    def get_file_with_post_param(self, prediction_id: str, file_name: str, data_hash: str, pocket: str):
         """
         Gets a file from a task with a given identifier and a given file name.
         """
@@ -52,7 +52,7 @@ def get_file_with_post_param(self, prediction_id: str, file_name: str, data_hash
                 found = False
                 fileData = json.load(f)
                 for task in fileData["tasks"]:
-                    if task["initialData"]["hash"] == data_hash:
+                    if task["initialData"]["hash"] == data_hash and task["initialData"]["pocket"] == pocket:
                         directory = os.path.join(directory, str(task["id"]))
                         found = True
                         break

From e9538039ba05d878e2d81ee22b524df005fcab1a Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 10 Oct 2023 10:42:25 +0200
Subject: [PATCH 106/154] Rename clean/clear to white

---
 frontend/client/custom-types.ts                        |  2 +-
 frontend/client/viewer/application.tsx                 |  6 +++---
 .../viewer/components/visualization-tool-box.tsx       |  2 +-
 frontend/client/viewer/molstar-visualise.ts            | 10 +++++-----
 4 files changed, 10 insertions(+), 10 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 63f2077b..095d9f41 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -122,7 +122,7 @@ export enum PocketsViewType {
 }
 
 export enum PolymerColorType {
-    Clean = 0,
+    White = 0,
     Conservation = 1,
     AlphaFold = 2
 }
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index b0344501..4fe23441 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -52,14 +52,14 @@ export async function renderProteinView(predictionInfo: PredictionInfo) {
         visualizationToolbox.style.display = MolstarPlugin.layout.state.isExpanded ? "none" : "block";
     });
 
-    // Before rendering the data, clear the results of client-side tasks.
-    localStorage.removeItem(`${predictionInfo.id}_clientTasks`);
+    // Before rendering the data, clear the results of client-side tasks (currently removed).
+    // localStorage.removeItem(`${predictionInfo.id}_clientTasks`);
 
     // Render pocket list on the right side (or bottom for smartphones) using React.
     const pocketListContainer = (window.innerWidth >= 768) ? document.getElementById('pocket-list-aside') : document.getElementById('pocket-list-aside-mobile');
     const pocketListRoot = createRoot(pocketListContainer!);
     pocketListRoot.render(<Application molstarPlugin={MolstarPlugin} predictionInfo={predictionInfo}
-        pocketsView={PocketsViewType.Surface_Atoms_Color} polymerView={PolymerViewType.Gaussian_Surface} polymerColor={PolymerColorType.Clean} />);
+        pocketsView={PocketsViewType.Surface_Atoms_Color} polymerView={PolymerViewType.Gaussian_Surface} polymerColor={PolymerColorType.White} />);
 }
 
 /**
diff --git a/frontend/client/viewer/components/visualization-tool-box.tsx b/frontend/client/viewer/components/visualization-tool-box.tsx
index 02894dfd..eedf8c9a 100644
--- a/frontend/client/viewer/components/visualization-tool-box.tsx
+++ b/frontend/client/viewer/components/visualization-tool-box.tsx
@@ -171,7 +171,7 @@ export class VisualizationToolBox extends React.Component<{
                                     onChange={(event) => this.changePolymerColor(event.target.value as PolymerColorType)}
                                     className="visualization-toolbox-select"
                                 >
-                                    <MenuItem value={PolymerColorType.Clean}>Clear</MenuItem>
+                                    <MenuItem value={PolymerColorType.White}>White</MenuItem>
                                     {this.scoresDataAvailable(this.props.predictionData.structure.scores.conservation) &&
                                         <MenuItem value={PolymerColorType.Conservation}>Conservation</MenuItem>}
                                     {this.scoresDataAvailable(this.props.predictionData.structure.scores.plddt) &&
diff --git a/frontend/client/viewer/molstar-visualise.ts b/frontend/client/viewer/molstar-visualise.ts
index 63691275..9265c430 100644
--- a/frontend/client/viewer/molstar-visualise.ts
+++ b/frontend/client/viewer/molstar-visualise.ts
@@ -159,9 +159,9 @@ export function updatePolymerView(value: PolymerViewType, plugin: PluginUIContex
  */
 export async function overPaintPolymer(value: PolymerColorType, plugin: PluginUIContext, prediction: PredictionData) {
     switch (value) {
-        case PolymerColorType.Clean:
-            overPaintStructureClear(plugin, prediction);
-            overPaintPocketsClear(plugin, prediction);
+        case PolymerColorType.White:
+            overPaintStructureWhite(plugin, prediction);
+            overPaintPocketsWhite(plugin, prediction);
             return;
         case PolymerColorType.Conservation:
             overPaintStructureWithConservation(plugin, prediction);
@@ -180,7 +180,7 @@ export async function overPaintPolymer(value: PolymerColorType, plugin: PluginUI
  * @param prediction Prediction data
  * @returns void
  */
-async function overPaintStructureClear(plugin: PluginUIContext, prediction: PredictionData) {
+async function overPaintStructureWhite(plugin: PluginUIContext, prediction: PredictionData) {
     const chains: ChainData[] = [];
     const params: any = [];
 
@@ -222,7 +222,7 @@ async function overPaintStructureClear(plugin: PluginUIContext, prediction: Pred
  * @param prediction Prediction data
  * @returns void
  */
-async function overPaintPocketsClear(plugin: PluginUIContext, prediction: PredictionData) { //clears current overpaint with a white color
+async function overPaintPocketsWhite(plugin: PluginUIContext, prediction: PredictionData) { //clears current overpaint with a white color
     for (const pocket of prediction.pockets) {
         const builder = plugin.state.data.build();
         const chains: ChainData[] = [];

From 86f22c0911dc5792c7e9293ac06957b89ca9d99c Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 10 Oct 2023 10:45:16 +0200
Subject: [PATCH 107/154] Set default small table padding

---
 .../client/viewer/components/data-table-row.tsx |  1 -
 .../client/viewer/components/data-table.tsx     | 17 +++--------------
 2 files changed, 3 insertions(+), 15 deletions(-)

diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index 376872f9..08d7b83f 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -15,7 +15,6 @@ import DataTableRowDetails from "./data-table-row-details";
 
 export default class DataTableRow extends React.Component<{
     pocket: PocketData,
-    dense: boolean,
     emptyRows: number,
     hasConservation: boolean,
     hasAlphaFold: boolean,
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 08d55907..379dab20 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -10,8 +10,6 @@ import TableRow from '@mui/material/TableRow';
 import TableSortLabel from '@mui/material/TableSortLabel';
 import Typography from '@mui/material/Typography';
 import Paper from '@mui/material/Paper';
-import FormControlLabel from '@mui/material/FormControlLabel';
-import Switch from '@mui/material/Switch';
 import { visuallyHidden } from '@mui/utils';
 
 import "./data-table.css";
@@ -142,7 +140,6 @@ export default function EnhancedTable(props: {
     const [order, setOrder] = React.useState<Order>('asc');
     const [orderBy, setOrderBy] = React.useState<keyof PocketData>('rank');
     const [page, setPage] = React.useState(0);
-    const [dense, setDense] = React.useState(false);
     const [rowsPerPage, setRowsPerPage] = React.useState(10);
 
     const handleRequestSort = (
@@ -163,10 +160,6 @@ export default function EnhancedTable(props: {
         setPage(0);
     };
 
-    const handleChangeDense = (event: React.ChangeEvent<HTMLInputElement>) => {
-        setDense(event.target.checked);
-    };
-
     // Avoid a layout jump when reaching the last page with empty rows.
     const emptyRows =
         page > 0 ? Math.max(0, (1 + page) * rowsPerPage - props.pockets.length) : 0;
@@ -200,7 +193,7 @@ export default function EnhancedTable(props: {
                 <TableContainer>
                     <Table
                         className='pocket-table'
-                        size={dense ? 'small' : 'medium'}
+                        size={'small'}
                     >
                         <EnhancedTableHead
                             order={order}
@@ -210,14 +203,14 @@ export default function EnhancedTable(props: {
                         />
                         <TableBody className='pocket-table-body'>
                             {visibleRows.map((row, index) => (
-                                <DataTableRow key={row.name} pocket={row} dense={dense} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold}
+                                <DataTableRow key={row.name} pocket={row} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold}
                                     setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
                                     highlightPocket={props.highlightPocket} setTab={props.setTab} structureId={props.structureId} />
                             ))}
                             {emptyRows > 0 && (
                                 <TableRow
                                     style={{
-                                        height: (dense ? 35 : 55) * emptyRows,
+                                        height: (35) * emptyRows,
                                     }}
                                 >
                                 </TableRow>
@@ -235,10 +228,6 @@ export default function EnhancedTable(props: {
                     onRowsPerPageChange={handleChangeRowsPerPage}
                 />
             </Paper>
-            <FormControlLabel
-                control={<Switch checked={dense} onChange={handleChangeDense} />}
-                label="Dense padding"
-            />
         </Box>
     );
 }

From e23c0a4545bc6c6cf57ea27365b721b45c33a0c2 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 10 Oct 2023 10:58:55 +0200
Subject: [PATCH 108/154] Moved download button

---
 frontend/client/viewer/application.tsx               |  3 ---
 .../client/viewer/components/prediction-info-tab.tsx | 10 ++++++++++
 .../viewer/components/visualization-tool-box.tsx     | 12 ++++++------
 3 files changed, 16 insertions(+), 9 deletions(-)

diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 4fe23441..83e676ed 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -139,12 +139,9 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
         // Render the tool box on the bottom of the visualization using React.
         const toolBoxContainer = document.getElementById('visualization-toolbox');
         const toolBoxRoot = createRoot(toolBoxContainer!);
-        const downloadAs = `prankweb-${this.props.predictionInfo.metadata.predictionName}.zip`;
         const isPredicted = predictionInfo.metadata["predictedStructure"] === true;
 
         toolBoxRoot.render(<VisualizationToolBox
-            downloadUrl={getApiDownloadUrl(this.props.predictionInfo)}
-            downloadAs={downloadAs}
             molstarPlugin={this.props.molstarPlugin}
             predictionData={loadedData[0]}
             pluginRcsb={loadedData[1]}
diff --git a/frontend/client/viewer/components/prediction-info-tab.tsx b/frontend/client/viewer/components/prediction-info-tab.tsx
index ded6d179..ca150a7d 100644
--- a/frontend/client/viewer/components/prediction-info-tab.tsx
+++ b/frontend/client/viewer/components/prediction-info-tab.tsx
@@ -1,5 +1,7 @@
 import React from "react";
 import { PredictionInfo } from "../../prankweb-api";
+import { Button } from "@mui/material";
+import { getApiDownloadUrl } from "../../prankweb-api";
 
 export default function PredictionInfoTab(props: { predictionInfo: PredictionInfo; }) {
     const pInfo = props.predictionInfo;
@@ -15,6 +17,9 @@ export default function PredictionInfoTab(props: { predictionInfo: PredictionInf
         url = `https://www.rcsb.org/structure/${pInfo.metadata.predictionName}`;
     }
 
+    const downloadAs = `prankweb-${props.predictionInfo.metadata.predictionName}.zip`;
+    const downloadUrl = getApiDownloadUrl(props.predictionInfo);
+
     return (
         <div>
             <h2>Prediction info</h2>
@@ -27,6 +32,11 @@ export default function PredictionInfoTab(props: { predictionInfo: PredictionInf
                 <li>Metadata - prediction name: <a href={url} target="_blank" rel="nofollow noopener noreferrer">{pInfo.metadata.predictionName}</a></li>
                 <li>{isUserProvided ? "Structure provided by the user" : "Structure not provided by the user"}</li>
                 <li>{pInfo.metadata.predictedStructure === true ? "Structure is predicted" : "Structure is not predicted"}</li>
+                <Button variant="outlined" color="primary" className="visualization-toolbox-button">
+                    <a href={downloadUrl} download={downloadAs} className="visualization-toolbox-option-link">
+                        Download
+                    </a>
+                </Button>
                 TODO: here we should add something about the prediction model (P2Rank version etc.)
             </ul>
         </div>
diff --git a/frontend/client/viewer/components/visualization-tool-box.tsx b/frontend/client/viewer/components/visualization-tool-box.tsx
index eedf8c9a..fc4fcd9e 100644
--- a/frontend/client/viewer/components/visualization-tool-box.tsx
+++ b/frontend/client/viewer/components/visualization-tool-box.tsx
@@ -7,8 +7,6 @@ import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { RcsbFv } from "@rcsb/rcsb-saguaro";
 
 export class VisualizationToolBox extends React.Component<{
-    downloadUrl: string,
-    downloadAs: string,
     molstarPlugin: PluginUIContext,
     pluginRcsb: RcsbFv,
     predictionData: PredictionData,
@@ -24,6 +22,7 @@ export class VisualizationToolBox extends React.Component<{
     polymerView: PolymerViewType,
     pocketsView: PocketsViewType,
     polymerColor: PolymerColorType,
+    is1DViewerVisible: boolean,
     isShowOnlyPredicted: boolean;
 }> {
 
@@ -41,6 +40,7 @@ export class VisualizationToolBox extends React.Component<{
             polymerView: this.props.polymerView,
             pocketsView: this.props.pocketsView,
             polymerColor: this.props.polymerColor,
+            is1DViewerVisible: true,
             isShowOnlyPredicted: false
         };
     }
@@ -60,6 +60,8 @@ export class VisualizationToolBox extends React.Component<{
         //be aware that the heights should correspond to the original viewer heights defined in CSS
         //55vh is the default height of the 3D viewer
         viewer3D.style.height = viewer3D.style.height === "85%" ? "55vh" : "85%";
+
+        this.setState({ is1DViewerVisible: !this.state.is1DViewerVisible });
     }
 
     scoresDataAvailable(data: number[] | undefined) {
@@ -95,7 +97,7 @@ export class VisualizationToolBox extends React.Component<{
                     <div className="visualization-toolbox-option">
                         <div className="visualization-toolbox-option-description">
                             <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.toggle1DViewer}>
-                                Toggle
+                                {this.state.is1DViewerVisible ? "Hide" : "Show"} 1D viewer
                             </Button>
                         </div>
                     </div>
@@ -103,9 +105,7 @@ export class VisualizationToolBox extends React.Component<{
                     <div className="visualization-toolbox-option">
                         <div className="visualization-toolbox-option-description">
                             <Button variant="outlined" color="primary" className="visualization-toolbox-button">
-                                <a href={this.props.downloadUrl} download={this.props.downloadAs} className="visualization-toolbox-option-link">
-                                    Download
-                                </a>
+                                TODO: reset
                             </Button>
                         </div>
                     </div>

From 955256679eab95e6ffbbab3349104c0e2e4324f4 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 10 Oct 2023 10:59:16 +0200
Subject: [PATCH 109/154] Fix table key error

---
 .../viewer/components/data-table-row-details.tsx      |  4 ++--
 frontend/client/viewer/components/data-table.tsx      | 11 ++++++-----
 frontend/client/viewer/components/tasks-tab.tsx       |  4 ++--
 3 files changed, 10 insertions(+), 9 deletions(-)

diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index 59b6077a..0b815423 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -52,7 +52,7 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
                     {clientTasksParsed.map((row: ClientTaskLocalStorageData) => {
                         if (row.pocket === Number(pocket.rank)) {
                             return (
-                                <TableRow key={row.pocket}>
+                                <TableRow key={row.pocket + "_client"}>
                                     <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
                                     <TableCell>{"-"}</TableCell>
                                     <TableCell>{"-"}</TableCell>
@@ -64,7 +64,7 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
                     {serverTasksParsed.map((row: ServerTaskLocalStorageData) => {
                         if (row.pocket === Number(pocket.rank)) {
                             return (
-                                <TableRow key={row.pocket}>
+                                <TableRow key={row.pocket + "_server"}>
                                     <TableCell>{ServerTaskTypeDescriptors[row.type]}</TableCell>
                                     <TableCell>{row.name}</TableCell>
                                     <TableCell>{row.created}</TableCell>
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 379dab20..ace721de 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -19,13 +19,13 @@ import { getComparator, Order } from './tools';
 import { PocketData } from '../../custom-types';
 
 interface HeadCell {
-    id: keyof PocketData;
+    id: keyof PocketData | null;
     label: string;
 }
 
 const headCells: HeadCell[] = [
     {
-        id: 'rank',     // sort by rank even though there are buttons
+        id: null,     // sort by rank even though there are buttons
         label: 'Tools',
     },
     {
@@ -58,7 +58,8 @@ function EnhancedTableHead(props: EnhancedTableProps) {
     const { order, orderBy, rowCount, onRequestSort } =
         props;
     const createSortHandler =
-        (property: keyof PocketData) => (event: React.MouseEvent<unknown>) => {
+        (property: keyof PocketData | null) => (event: React.MouseEvent<unknown>) => {
+            if (property === null) return;
             onRequestSort(event, property);
         };
 
@@ -68,7 +69,7 @@ function EnhancedTableHead(props: EnhancedTableProps) {
                 <TableCell padding="checkbox"></TableCell>
                 {headCells.map((headCell) => (
                     <TableCell
-                        key={headCell.id}
+                        key={headCell.id + "_head"}
                         align={'center'}
                         padding={'none'}
                         sortDirection={orderBy === headCell.id ? order : false}
@@ -203,7 +204,7 @@ export default function EnhancedTable(props: {
                         />
                         <TableBody className='pocket-table-body'>
                             {visibleRows.map((row, index) => (
-                                <DataTableRow key={row.name} pocket={row} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold}
+                                <DataTableRow key={row.name + "_row"} pocket={row} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold}
                                     setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
                                     highlightPocket={props.highlightPocket} setTab={props.setTab} structureId={props.structureId} />
                             ))}
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 40d0b13b..c0c104a5 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -254,7 +254,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                         <TableBody>
                             {finishedClientTasks.map((task: ClientTask, i: number) => {
                                 return (
-                                    <TableRow key={i}>
+                                    <TableRow key={i + "_client"}>
                                         <TableCell>{ClientTaskTypeDescriptors[task.type]}</TableCell>
                                         <TableCell>{"-"}</TableCell>
                                         <TableCell>{"-"}</TableCell>
@@ -265,7 +265,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                             })}
                             {tasksFromLocalStorage.map((task: ServerTaskLocalStorageData, i: number) => {
                                 return (
-                                    <TableRow key={i}>
+                                    <TableRow key={i + "_server"}>
                                         <TableCell>{ServerTaskTypeDescriptors[task.type]}</TableCell>
                                         <TableCell>{task.name}</TableCell>
                                         <TableCell>{task.created}</TableCell>

From 014a1bd77da8fe74065c9d1a5f75f67b6b30a8a9 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 10 Oct 2023 11:05:55 +0200
Subject: [PATCH 110/154] Removed info heading

---
 frontend/client/viewer/components/prediction-info-tab.tsx | 1 -
 frontend/client/viewer/rcsb-visualise.ts                  | 2 +-
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/frontend/client/viewer/components/prediction-info-tab.tsx b/frontend/client/viewer/components/prediction-info-tab.tsx
index ca150a7d..c3035104 100644
--- a/frontend/client/viewer/components/prediction-info-tab.tsx
+++ b/frontend/client/viewer/components/prediction-info-tab.tsx
@@ -22,7 +22,6 @@ export default function PredictionInfoTab(props: { predictionInfo: PredictionInf
 
     return (
         <div>
-            <h2>Prediction info</h2>
             <ul>
                 <li>Structure ID: {pInfo.id}</li>
                 <li>Database: {pInfo.database}</li>
diff --git a/frontend/client/viewer/rcsb-visualise.ts b/frontend/client/viewer/rcsb-visualise.ts
index 80a3f263..ac7f1b73 100644
--- a/frontend/client/viewer/rcsb-visualise.ts
+++ b/frontend/client/viewer/rcsb-visualise.ts
@@ -96,7 +96,7 @@ function calculateViewerWidth() {
  */
 function elementClicked(predictionData: PredictionData, molstarPlugin: PluginUIContext, trackData?: RcsbFvTrackDataElementInterface, event?: MouseEvent) {
     if (trackData && predictionData) {
-        let element = predictionData.structure.indices[trackData.begin - 1];
+        let element = predictionData.structure.indices[trackData!.begin - 1];
         if (element) {
             let id = Number(element.substring(element.indexOf('_') + 1));
             highlightInViewerAuthId(molstarPlugin, element[0], [id]);

From 9208cee444476262d511014b66cbc881667a487d Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 10 Oct 2023 14:37:41 +0200
Subject: [PATCH 111/154] Table styling

---
 .../client/viewer/components/data-table-row.tsx   | 15 +++++++++------
 frontend/client/viewer/components/data-table.tsx  |  6 +++---
 2 files changed, 12 insertions(+), 9 deletions(-)

diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index 08d7b83f..4ac24268 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -89,6 +89,7 @@ export default class DataTableRow extends React.Component<{
                         <IconButton
                             aria-label="expand row"
                             size="small"
+                            style={{ "padding": "0.25rem" }}
                             onClick={() => this.setOpen()}
                         >
                             {this.state.open ? <KeyboardArrowUpIcon /> : <KeyboardArrowDownIcon />}
@@ -99,18 +100,20 @@ export default class DataTableRow extends React.Component<{
                             type="button"
                             title="Show / Hide pocket."
                             className="btn btn-outline-secondary btnIcon"
+                            style={{ "padding": "0.25rem" }}
                             onClick={this.togglePocketVisibility}>
                             {pocket.isVisible ?
-                                <i className="bi bi-x-circle" style={{ "width": "0.5em" }}></i>
+                                <i className="bi bi-eye-fill" style={{ "display": "block", "fontSize": "small" }}></i>
                                 :
-                                <i className="bi bi-check-circle" style={{ "width": "0.5em" }}></i>
+                                <i className="bi bi-eye" style={{ "display": "block", "fontSize": "small" }}></i>
                             }
                         </button>
+                        &nbsp;
                         <button
                             type="button"
                             style={{
                                 "display": pocket.isVisible ? "inline" : "none",
-                                "marginLeft": "0.5rem"
+                                "padding": "0.25rem"
                             }}
                             title="Focus/highlight to this pocket."
                             className="btn btn-outline-secondary btnIcon"
@@ -118,10 +121,10 @@ export default class DataTableRow extends React.Component<{
                             onMouseEnter={this.onPocketMouseEnter}
                             onMouseLeave={this.onPocketMouseLeave}
                         >
-                            <i className="bi bi-search" style={{ "width": "0.5em" }}></i>
+                            <i className="bi bi-search" style={{ "display": "block", "fontSize": "small" }}></i>
                         </button>
                     </TableCell>
-                    <TableCell component="th" scope="row" style={{
+                    <TableCell component="th" scope="row" align="center" style={{
                         "backgroundColor": (pocket.isVisible || pocket.isVisible === undefined) ? calculateColorWithAlpha(0.75, this.props.pocket.color!) : "#ffffff"
                     }}>
                         {pocket.rank}
@@ -141,7 +144,7 @@ export default class DataTableRow extends React.Component<{
                         </Collapse>
                     </TableCell>
                 </TableRow>
-            </React.Fragment>
+            </React.Fragment >
         );
     }
 }
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index ace721de..fc88f763 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -111,15 +111,15 @@ function TableHeading(props: { toggleAllPockets: (visible: boolean) => void; })
             >
                 Pockets
                 <button
-                    style={{ marginLeft: "0.5rem" }}
+                    style={{ marginLeft: "0.5rem", padding: "0.25rem" }}
                     type="button"
                     title="Show / hide all pockets."
                     className="btn btn-outline-secondary btnIcon"
                     onClick={onToggleAllPockets}>
                     {visible ?
-                        <i className="bi bi-x-circle" style={{ "width": "1em" }}></i>
+                        <i className="bi bi-eye-fill" style={{ "display": "block", "fontSize": "small" }}></i>
                         :
-                        <i className="bi bi-check-circle" style={{ "width": "1em" }}></i>
+                        <i className="bi bi-eye" style={{ "display": "block", "fontSize": "small" }}></i>
                     }
                 </button>
             </Typography>

From f99ed8dc002fd1bf637b1d5e23e7407bd85b0590 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 10 Oct 2023 15:16:21 +0200
Subject: [PATCH 112/154] Fixed docking download

---
 frontend/client/tasks/server-docking-task.tsx | 46 ++++++++++---------
 .../client/viewer/components/tasks-tab.tsx    |  4 +-
 2 files changed, 26 insertions(+), 24 deletions(-)

diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index 7e25c551..00d537d3 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -33,7 +33,7 @@ function computeBoundingBox(plugin: PluginUIContext, pocket: PocketData) {
     let maxDistance = 0;
     coords.forEach(coord => {
         const distance = twoPointsDistance(coord, center);
-        if(distance > maxDistance) {
+        if (distance > maxDistance) {
             maxDistance = distance;
         }
     });
@@ -63,8 +63,8 @@ function computeBoundingBox(plugin: PluginUIContext, pocket: PocketData) {
  * @param serverTasks A list of all server tasks
  * @returns Completed task data
  */
-export async function computeDockingTaskOnBackend(prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTask[], plugin: PluginUIContext): Promise<any>{
-    if(hash === "") {
+export async function computeDockingTaskOnBackend(prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTask[], plugin: PluginUIContext): Promise<any> {
+    if (hash === "") {
         return;
     }
 
@@ -107,7 +107,8 @@ export function dockingHash(prediction: PredictionInfo, pocket: PocketData, form
  * @param fileURL URL to download the result from
  * @returns void
 */
-export function downloadDockingResult(hash: string, fileURL: string) {
+export function downloadDockingResult(hash: string, fileURL: string, pocket: string) {
+    console.log(fileURL);
     // https://stackoverflow.com/questions/50694881/how-to-download-file-in-react-js
     fetch(fileURL, {
         method: 'POST',
@@ -117,23 +118,24 @@ export function downloadDockingResult(hash: string, fileURL: string) {
         },
         body: JSON.stringify({
             "hash": hash,
+            "pocket": pocket
         })
-      })
-      .then((response) => response.blob())
-      .then((blob) => {
-        // Create blob link to download
-        const url = window.URL.createObjectURL(
-          new Blob([blob]),
-        );
-        const link = document.createElement('a');
-        link.href = url;
-        link.setAttribute(
-          'download',
-          `result.pdbqt`,
-        );
-    
-        document.body.appendChild(link);
-        link.click();
-        link.parentNode!.removeChild(link);
-      });
+    })
+        .then((response) => response.blob())
+        .then((blob) => {
+            // Create blob link to download
+            const url = window.URL.createObjectURL(
+                new Blob([blob]),
+            );
+            const link = document.createElement('a');
+            link.href = url;
+            link.setAttribute(
+                'download',
+                `result.pdbqt`,
+            );
+
+            document.body.appendChild(link);
+            link.click();
+            link.parentNode!.removeChild(link);
+        });
 }
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index c0c104a5..8e42e83d 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -104,7 +104,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                 computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], params[0], [], props.plugin);
             },
             parameterDescriptions: [
-                "Enter the molecule in SMILES format",
+                "Enter the molecule in SMILES format (e.g. c1ccccc1)",
             ]
         }
     ];
@@ -137,7 +137,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
     const handleResultClick = (serverTask: ServerTaskLocalStorageData) => {
         switch (serverTask.type) {
             case ServerTaskType.Docking:
-                downloadDockingResult(serverTask.params[0], serverTask.responseData.url);
+                downloadDockingResult(serverTask.params[0], serverTask.responseData[0].url, serverTask.pocket.toString());
                 break;
             default:
                 break;

From 50670e52594836d3e44d0b5725c17275722c3d23 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 10 Oct 2023 15:24:32 +0200
Subject: [PATCH 113/154] Removed docking task count, fixed table data

---
 frontend/client/custom-types.ts               |  6 ++--
 .../client/tasks/client-get-docking-tasks.tsx | 34 -------------------
 .../components/data-table-row-details.tsx     |  8 +++--
 .../client/viewer/components/tasks-tab.tsx    | 29 +++-------------
 4 files changed, 12 insertions(+), 65 deletions(-)
 delete mode 100644 frontend/client/tasks/client-get-docking-tasks.tsx

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 095d9f41..6e8266ee 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -212,13 +212,11 @@ export const DefaultPocketColors = [
  * These enums/interfaces are used to represent various client/server tasks and their data.
  */
 export enum ClientTaskType {
-    Volume = 0,
-    DockingTaskCount = 1
+    Volume = 0
 }
 
 export const ClientTaskTypeDescriptors = [
-    "Atoms volume",
-    "Number of docking tasks"
+    "Pocket volume",
 ];
 
 export interface ClientTask {
diff --git a/frontend/client/tasks/client-get-docking-tasks.tsx b/frontend/client/tasks/client-get-docking-tasks.tsx
deleted file mode 100644
index 75be0183..00000000
--- a/frontend/client/tasks/client-get-docking-tasks.tsx
+++ /dev/null
@@ -1,34 +0,0 @@
-import { ClientTask, ClientTaskType, PocketData, ServerTaskInfo } from "../custom-types";
-import { PredictionInfo } from "../prankweb-api";
-
-/**
- * Fetches the number of tasks associated with this prediction.
- * @param prediction Prediction info
- * @returns Data with a number of tasks
-*/
-export async function getDockingTaskCount(prediction: PredictionInfo, pocket: PocketData): Promise<ClientTask> {
-
-    const json = await (await fetch(`./api/v2/docking/${prediction.database}/${prediction.id}/tasks`, { headers: {
-        "Content-Type": "application/json",
-        "Accept": "application/json"
-        }}).then(res => res.json())
-        .catch(err => { 
-            console.log(err);
-            //setTimeout(() => getDockingTaskCount(prediction, pocket), 1000);
-        }));
-
-    if(json) {
-        const numOfTasks = json["tasks"].filter((task: ServerTaskInfo) => task.initialData.pocket == pocket.rank).length;
-        return {
-            "data": numOfTasks,
-            "pocket": Number(pocket.rank),
-            "type": ClientTaskType.DockingTaskCount
-        };
-    }
-    
-    return {
-        "data": 0,
-        "pocket": Number(pocket.rank),
-        "type": ClientTaskType.DockingTaskCount
-    }
-}
diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index 0b815423..d8ff26f5 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -7,6 +7,7 @@ import TableRow from '@mui/material/TableRow';
 import { Button } from '@mui/material';
 import { ClientTaskLocalStorageData, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
 import { downloadDockingResult } from '../../tasks/server-docking-task';
+import { ClientTaskType } from "../../custom-types";
 
 export default function DataTableRowDetails(props: { pocket: PocketData; setTab: (tab: number, initialPocket?: number) => void, structureId: string; }) {
     const pocket = props.pocket;
@@ -22,7 +23,7 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
     const handleResultClick = (serverTask: ServerTaskLocalStorageData) => {
         switch (serverTask.type) {
             case ServerTaskType.Docking:
-                downloadDockingResult(serverTask.params[0], serverTask.responseData.url);
+                downloadDockingResult(serverTask.params[0], serverTask.responseData[0].url, pocket.rank);
                 break;
             default:
                 break;
@@ -56,7 +57,10 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
                                     <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
                                     <TableCell>{"-"}</TableCell>
                                     <TableCell>{"-"}</TableCell>
-                                    <TableCell>{row.data}</TableCell>
+                                    <TableCell>
+                                        {(!isNaN(row.data)) ? row.data.toFixed(1) : row.data}
+                                        {row.type === ClientTaskType.Volume && " ų"}
+                                    </TableCell>
                                 </TableRow>
                             );
                         }
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 8e42e83d..cd48d1f1 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -16,7 +16,6 @@ import "./tasks-tab.css";
 import { PredictionInfo } from "../../prankweb-api";
 import { computeDockingTaskOnBackend, downloadDockingResult } from "../../tasks/server-docking-task";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
-import { getDockingTaskCount } from "../../tasks/client-get-docking-tasks";
 import { computePocketVolume } from "../../tasks/client-atoms-volume";
 
 enum TaskType {
@@ -61,29 +60,6 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
         },
         {
             id: 2,
-            specificType: ClientTaskType.DockingTaskCount,
-            type: TaskType.Client,
-            name: "DockingTaskCount",
-            compute: (params, customName, pocketIndex) => {
-                const promise = getDockingTaskCount(props.predictionInfo, props.pockets[pocketIndex]);
-                promise.then((task: ClientTask) => {
-                    let savedTasks = localStorage.getItem(`${props.predictionInfo.id}_clientTasks`);
-                    if (!savedTasks) savedTasks = "[]";
-                    const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
-
-                    tasks.push({
-                        "pocket": (pocketIndex + 1),
-                        "type": ClientTaskType.DockingTaskCount,
-                        "data": task.data
-                    });
-
-                    localStorage.setItem(`${props.predictionInfo.id}_clientTasks`, JSON.stringify(tasks));
-                });
-            },
-            parameterDescriptions: []
-        },
-        {
-            id: 3,
             specificType: ServerTaskType.Docking,
             type: TaskType.Server,
             name: "Docking",
@@ -259,7 +235,10 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                                         <TableCell>{"-"}</TableCell>
                                         <TableCell>{"-"}</TableCell>
                                         <TableCell>{task.pocket}</TableCell>
-                                        <TableCell>{task.data}</TableCell>
+                                        <TableCell>
+                                            {(!isNaN(task.data)) ? task.data.toFixed(1) : task.data}
+                                            {task.type === ClientTaskType.Volume && " ų"}
+                                        </TableCell>
                                     </TableRow>
                                 );
                             })}

From b6d993d6468ea37f865d217803abe027b12d0fe2 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 10 Oct 2023 16:31:15 +0200
Subject: [PATCH 114/154] Pocket number becomes Pocket rank

---
 .../client/viewer/components/tasks-tab.tsx    | 20 +++++++++----------
 frontend/client/viewer/rcsb-visualise.ts      |  8 ++++----
 2 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index cd48d1f1..d5010ad9 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -86,7 +86,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
     ];
 
     const [task, setTask] = React.useState<TaskTypeMenuItem>(tasks[0]);
-    const [pocketNumber, setPocketNumber] = React.useState<number>(props.initialPocket);
+    const [pocketRank, setPocketRank] = React.useState<number>(props.initialPocket);
     const [name, setName] = React.useState<string>("");
     const [parameters, setParameters] = React.useState<string[]>([]);
     const [forceUpdate, setForceUpdate] = React.useState<number>(0);
@@ -97,12 +97,12 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
         setParameters(Array(newTask.parameterDescriptions.length).fill(""));
     };
 
-    const handlePocketNumberChange = (event: SelectChangeEvent) => {
-        setPocketNumber(Number(event.target.value));
+    const handlePocketRankChange = (event: SelectChangeEvent) => {
+        setPocketRank(Number(event.target.value));
     };
 
     const handleSubmitButton = async () => {
-        task.compute(parameters, name, pocketNumber - 1);
+        task.compute(parameters, name, pocketRank - 1);
         setTimeout(forceComponentUpdate, 250);
     };
 
@@ -152,13 +152,13 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                             </td>
                             <td>
                                 <FormControl sx={{ width: "100%" }}>
-                                    <InputLabel>Pocket number</InputLabel>
+                                    <InputLabel>Pocket rank</InputLabel>
                                     <Select
-                                        labelId="pocket-number"
-                                        id="select-pocket-number"
-                                        value={pocketNumber.toString()}
-                                        label="Pocket number"
-                                        onChange={handlePocketNumberChange}
+                                        labelId="pocket-rank"
+                                        id="select-pocket-rank"
+                                        value={pocketRank.toString()}
+                                        label="Pocket rank"
+                                        onChange={handlePocketRankChange}
                                     >
                                         {props.pockets.map((pocket: PocketData) => <MenuItem value={pocket.rank} key={pocket.rank}>{pocket.rank}</MenuItem>)}
                                     </Select>
diff --git a/frontend/client/viewer/rcsb-visualise.ts b/frontend/client/viewer/rcsb-visualise.ts
index ac7f1b73..6499e585 100644
--- a/frontend/client/viewer/rcsb-visualise.ts
+++ b/frontend/client/viewer/rcsb-visualise.ts
@@ -295,16 +295,16 @@ function getLogBaseX(x: number, y: number) {
 
 /**
  * Method which assigns a color to a pocket, tries to choose one from the preset ones otherwise generates a random one
- * @param pocketId Pocket number
+ * @param pocketRank Pocket rank
  * @returns A new color for the pocket
  */
-function pickColor(pocketId: number) {
-    if (pocketId >= DefaultPocketColors.length) {
+function pickColor(pocketRank: number) {
+    if (pocketRank >= DefaultPocketColors.length) {
         let result = Math.floor(Math.random() * 16777215).toString(16); //picks a totally random color
         if (result.length < 6) {
             result = "0".repeat(6 - result.length) + result;
         }
         return result;
     }
-    return DefaultPocketColors[pocketId];
+    return DefaultPocketColors[pocketRank];
 }
\ No newline at end of file

From 93d8a0c56cce42063259a1b4c34c74567df60773 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 10 Oct 2023 16:52:25 +0200
Subject: [PATCH 115/154] Removed background image

---
 frontend/client/background.css | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/frontend/client/background.css b/frontend/client/background.css
index 4c276f36..e474d8bf 100644
--- a/frontend/client/background.css
+++ b/frontend/client/background.css
@@ -1,5 +1,3 @@
 body {
-    background-image: url(./assets/images/background-light.png);
-    background-size: cover;
-    background-attachment: fixed;
+    background-color: white;
 }

From 775ee5978a3ca0db64f6dbaee710f382af4ff714 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 10 Oct 2023 17:05:02 +0200
Subject: [PATCH 116/154] Fix React keys

---
 .../client/viewer/components/data-table-row-details.tsx   | 8 ++++----
 frontend/client/viewer/components/data-table.tsx          | 4 ++--
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index d8ff26f5..912b560c 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -50,10 +50,10 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
                     </TableRow>
                 </TableHead>
                 <TableBody>
-                    {clientTasksParsed.map((row: ClientTaskLocalStorageData) => {
+                    {clientTasksParsed.map((row: ClientTaskLocalStorageData, i) => {
                         if (row.pocket === Number(pocket.rank)) {
                             return (
-                                <TableRow key={row.pocket + "_client"}>
+                                <TableRow key={i + "_client"}>
                                     <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
                                     <TableCell>{"-"}</TableCell>
                                     <TableCell>{"-"}</TableCell>
@@ -65,10 +65,10 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
                             );
                         }
                     })}
-                    {serverTasksParsed.map((row: ServerTaskLocalStorageData) => {
+                    {serverTasksParsed.map((row: ServerTaskLocalStorageData, i) => {
                         if (row.pocket === Number(pocket.rank)) {
                             return (
-                                <TableRow key={row.pocket + "_server"}>
+                                <TableRow key={i + "_server"}>
                                     <TableCell>{ServerTaskTypeDescriptors[row.type]}</TableCell>
                                     <TableCell>{row.name}</TableCell>
                                     <TableCell>{row.created}</TableCell>
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index fc88f763..d73ef0b2 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -67,9 +67,9 @@ function EnhancedTableHead(props: EnhancedTableProps) {
         <TableHead>
             <TableRow>
                 <TableCell padding="checkbox"></TableCell>
-                {headCells.map((headCell) => (
+                {headCells.map((headCell, i) => (
                     <TableCell
-                        key={headCell.id + "_head"}
+                        key={i + "_head"}
                         align={'center'}
                         padding={'none'}
                         sortDirection={orderBy === headCell.id ? order : false}

From 2c8e5270298b398877bdc9e4bb9b20db223cdf0a Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 15:07:59 +0200
Subject: [PATCH 117/154] Add tooltips

---
 frontend/client/viewer/components/data-table.css |  2 +-
 frontend/client/viewer/components/data-table.tsx | 15 +++++++++++++--
 2 files changed, 14 insertions(+), 3 deletions(-)

diff --git a/frontend/client/viewer/components/data-table.css b/frontend/client/viewer/components/data-table.css
index f1afb39a..d824a307 100644
--- a/frontend/client/viewer/components/data-table.css
+++ b/frontend/client/viewer/components/data-table.css
@@ -4,4 +4,4 @@
 
 .MuiTablePagination-displayedRows {
     margin: 0;
-}
\ No newline at end of file
+}
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index d73ef0b2..3f5b622c 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -10,6 +10,7 @@ import TableRow from '@mui/material/TableRow';
 import TableSortLabel from '@mui/material/TableSortLabel';
 import Typography from '@mui/material/Typography';
 import Paper from '@mui/material/Paper';
+import Tooltip from '@mui/material/Tooltip';
 import { visuallyHidden } from '@mui/utils';
 
 import "./data-table.css";
@@ -21,28 +22,34 @@ import { PocketData } from '../../custom-types';
 interface HeadCell {
     id: keyof PocketData | null;
     label: string;
+    tooltip: string;
 }
 
 const headCells: HeadCell[] = [
     {
         id: null,     // sort by rank even though there are buttons
         label: 'Tools',
+        tooltip: 'Tools for pocket visualization'
     },
     {
         id: 'rank',
         label: 'Rank',
+        tooltip: 'Pocket rank based on the score'
     },
     {
         id: 'score',
         label: 'Score',
+        tooltip: 'Pocket score assigned by P2Rank'
     },
     {
         id: 'probability',
         label: 'Probability',
+        tooltip: 'Probability of the pocket (see help page)'
     },
     {
         id: 'residues',
-        label: '# of residues'
+        label: '# of residues',
+        tooltip: 'Number of residues involved in the pocket'
     },
     //more are added dynamically based on available conservation/AlphaFold score in the EnhancedTable
 ];
@@ -79,7 +86,9 @@ function EnhancedTableHead(props: EnhancedTableProps) {
                             direction={orderBy === headCell.id ? order : 'asc'}
                             onClick={createSortHandler(headCell.id)}
                         >
-                            {headCell.label}
+                            <Tooltip title={headCell.tooltip} placement="top">
+                                <span>{headCell.label}</span>
+                            </Tooltip>
                             {orderBy === headCell.id ? (
                                 <Box component="span" sx={visuallyHidden}>
                                     {order === 'desc' ? 'sorted descending' : 'sorted ascending'}
@@ -176,6 +185,7 @@ export default function EnhancedTable(props: {
         headCells.push({
             id: 'avgConservation',
             label: 'Avg conservation',
+            tooltip: 'Average conservation score of the pocket residues (see help page)'
         });
     }
 
@@ -184,6 +194,7 @@ export default function EnhancedTable(props: {
         headCells.push({
             id: 'avgAlphaFold',
             label: 'Avg AlphaFold score',
+            tooltip: 'Average AlphaFold score of the pocket residues (see help page)'
         });
     }
 

From 75670cbb02fb4c2e8e04fd88ae0b6c10d8a64541 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 15:16:12 +0200
Subject: [PATCH 118/154] Add link to more information about conservation

---
 frontend/client/help/help.html   | 337 +++++++++++++++++--------------
 frontend/client/index/index.html | 218 ++++++++++----------
 2 files changed, 287 insertions(+), 268 deletions(-)

diff --git a/frontend/client/help/help.html b/frontend/client/help/help.html
index 84f264f5..090915e9 100644
--- a/frontend/client/help/help.html
+++ b/frontend/client/help/help.html
@@ -1,175 +1,200 @@
 <!DOCTYPE html>
 <html lang="en">
+
 <head>
-@require("../partials/head.html")
+  @require("../partials/head.html")
 </head>
+
 <body>
-@require("../partials/navigation.html")
-<div class="container">
+  @require("../partials/navigation.html")
+  <div class="container">
 
-  <h1 id="user-guide">User guide</h1>
-  <p>
-    PrankWeb is a web-based application that allows to predict and visualize protein-ligand binding sites.
-    Furthermore, it allows to compare the location of predicted pockets with highly conserved areas as well as actual ligand binding sites.
-    All one needs to use PrankWeb is a device with a web-browser that supports WebGL.
-  </p>
+    <h1 id="user-guide">User guide</h1>
+    <p>
+      PrankWeb is a web-based application that allows to predict and visualize protein-ligand binding sites.
+      Furthermore, it allows to compare the location of predicted pockets with highly conserved areas as well as actual
+      ligand binding sites.
+      All one needs to use PrankWeb is a device with a web-browser that supports WebGL.
+    </p>
 
-  <h2 id="specify-what-protein-to-analyze">
-    Specify what structure to analyze
-  </h2>
-  <p>
-    There are three options to obtain a structure:
-  </p>
-  <ul>
-    <li>
-      PrankWeb can download it automatically from PDB database provided the protein identification code.
-    </li>
-    <li>
-      A structure file,
-      <a href="http://www.wwpdb.org/documentation/file-format" target="_blank" rel="nofollow noopener noreferrer">PDB</a>
-      or mmCif, can be uploaded from user's computer.
-    </li>
-    <li>
-      Provided Uniprot ID PrankWeb can download structure from
-      <a href="https://alphafold.ebi.ac.uk/" target="_blank" rel="nofollow noopener noreferrer">AlphaFold Protein Structure Database</a>.
-      For this option the structure visualisation is colored using residue-level confidence scores.
-    </li>
-  </ul>
+    <h2 id="specify-what-protein-to-analyze">
+      Specify what structure to analyze
+    </h2>
+    <p>
+      There are three options to obtain a structure:
+    </p>
+    <ul>
+      <li>
+        PrankWeb can download it automatically from PDB database provided the protein identification code.
+      </li>
+      <li>
+        A structure file,
+        <a href="http://www.wwpdb.org/documentation/file-format" target="_blank"
+          rel="nofollow noopener noreferrer">PDB</a>
+        or mmCif, can be uploaded from user's computer.
+      </li>
+      <li>
+        Provided Uniprot ID PrankWeb can download structure from
+        <a href="https://alphafold.ebi.ac.uk/" target="_blank" rel="nofollow noopener noreferrer">AlphaFold Protein
+          Structure Database</a>.
+        For this option the structure visualisation is colored using residue-level confidence scores.
+      </li>
+    </ul>
 
-  <h2>Conservation</h2>
-  <p>
-    Besides selecting what protein to analyze, one can also specify whether evolutionary conservation should be included in the prediction model by checking the <em>Use conservation</em> checkbox.
-    Note that calculating conservation score can increase the time of analysis.
-  </p>
-  <p>
-    The new conservation pipeline operates as follows.
-    First, polypeptide chain sequences are extracted from the input file using P2Rank.
-    The phmmer tool from the <a href="http://hmmer.org/" target="_blank" rel="nofollow noopener noreferrer">HMMER software package</a> is then used to identify and align similar sequences for each respective query; UniRef50 Release 2021 03 is used as the single target sequence database.
-    Up to 1,000 sequences are then randomly selected from each MSA to form the respective sample MSAs; weights are assigned to the individual sequences constituting the sample MSAs using the Gerstein/Sonnhammer/Chothia algorithm implemented in the <em>esl-weigh</em> miniapp included with the HMMER software.
-    Finally, per-column information content (i.e., conservation score) and gap character frequency values are calculated using the <em>esl-alistat</em> miniapp, taking the individual sequence weights into account; positions containing the gap character in more than 50% of sequences are masked to appear as possessing no conservation at all.
-  </p>
-  <p>
-    The range of the conservation corresponds to the range of the per-residue of information content which is between 0 and ~ 4 ( = log<sub>2</sub>(20) ) with higher values corresponding to higher conservation.
-  </p>
+    <h2 id="conservation">Conservation</h2>
+    <p>
+      Besides selecting what protein to analyze, one can also specify whether evolutionary conservation should be
+      included in the prediction model by checking the <em>Use conservation</em> checkbox.
+      Note that calculating conservation score can increase the time of analysis.
+    </p>
+    <p>
+      The new conservation pipeline operates as follows.
+      First, polypeptide chain sequences are extracted from the input file using P2Rank.
+      The phmmer tool from the <a href="http://hmmer.org/" target="_blank" rel="nofollow noopener noreferrer">HMMER
+        software package</a> is then used to identify and align similar sequences for each respective query; UniRef50
+      Release 2021 03 is used as the single target sequence database.
+      Up to 1,000 sequences are then randomly selected from each MSA to form the respective sample MSAs; weights are
+      assigned to the individual sequences constituting the sample MSAs using the Gerstein/Sonnhammer/Chothia algorithm
+      implemented in the <em>esl-weigh</em> miniapp included with the HMMER software.
+      Finally, per-column information content (i.e., conservation score) and gap character frequency values are
+      calculated using the <em>esl-alistat</em> miniapp, taking the individual sequence weights into account; positions
+      containing the gap character in more than 50% of sequences are masked to appear as possessing no conservation at
+      all.
+    </p>
+    <p>
+      The range of the conservation corresponds to the range of the per-residue of information content which is between
+      0 and ~ 4 ( = log<sub>2</sub>(20) ) with higher values corresponding to higher conservation.
+    </p>
 
-  <h2 id="visualization">Visualization</h2>
-  <p>
-    Once the protein visualization is loaded, three main panels appear: sequence visualization, structural visualization and the pocket panel.
-  </p>
-  <img src="./assets/images/help-00.png"
-       style="width: 100%"
-       class="img-responsive center-block"
-    />
-  <h3 id="structural-visualization-1">Structural visualization</h3>
-  <p>
-    The largest panel contains the three-dimensional visualization of the protein.
-  </p>
-  <ul>
-    <li>
-      By default, the protein surface is displayed, and individual pocket areas are highlighted with different colors.
-      Ligands (if available) are displayed with yellow.
-    </li>
-    <li>
-      The user may change the coloring of the protein in the tool box on the right side. 
-    </li>
-    <li>
-      If a conservation score is available, the protein atoms may be colored with shades of gray according to the score of each residue.
-      Darker color depicts higher score.
-    </li>
-    <li>
-      If an AlphaFold score (pLDDT) is available, the protein atoms may be colored with the apropriate color according to the score of each residue.
-      The colors are defined by <a href="https://alphafold.ebi.ac.uk/">AlphaFold</a> (blue depicts more confidence).
-    </li>
-    <li>
-      To switch between the views of the protein, use <b>Protein visualisation</b> and <b>Pockets visualisation</b> selections at top of the pocket panel on the right.
-    </li>
-  </ul>
+    <h2 id="visualization">Visualization</h2>
+    <p>
+      Once the protein visualization is loaded, three main panels appear: sequence visualization, structural
+      visualization and the pocket panel.
+    </p>
+    <img src="./assets/images/help-00.png" style="width: 100%" class="img-responsive center-block" />
+    <h3 id="structural-visualization-1">Structural visualization</h3>
+    <p>
+      The largest panel contains the three-dimensional visualization of the protein.
+    </p>
+    <ul>
+      <li>
+        By default, the protein surface is displayed, and individual pocket areas are highlighted with different colors.
+        Ligands (if available) are displayed with yellow.
+      </li>
+      <li>
+        The user may change the coloring of the protein in the tool box on the right side.
+      </li>
+      <li>
+        If a conservation score is available, the protein atoms may be colored with shades of gray according to the
+        score of each residue.
+        Darker color depicts higher score.
+      </li>
+      <li>
+        If an AlphaFold score (pLDDT) is available, the protein atoms may be colored with the apropriate color according
+        to the score of each residue.
+        The colors are defined by <a href="https://alphafold.ebi.ac.uk/">AlphaFold</a> (blue depicts more confidence).
+      </li>
+      <li>
+        To switch between the views of the protein, use <b>Protein visualisation</b> and <b>Pockets visualisation</b>
+        selections at top of the pocket panel on the right.
+      </li>
+    </ul>
 
-  <h4 id="controls">Controls</h4>
-  <p>
-    The molecule can be rotated by moving mouse while holding left mouse button.
-    On a touch device, just slide your finger.
-    To zoom in or out, use your mouse wheel button or use the pinch gesture on a touch display.
-    In order to move the protein, hold the right mouse button.
-    Lastly, for slabbing the protein, scroll the mouse wheel or use the three finger gesture.
-  </p>
-  <p>Using the buttons in the top-right corner, one can:</p>
-  <ul>
-    <li>Reset the camera.</li>
-    <li>Create a snapshot of current visualization.</li>
-    <li>Toggle the advanced control panel.</li>
-    <li>Toggle full-screen mode.</li>
-    <li>
-      Setup the scene such as the visualization background or the field of view.
-    </li>
-    <li>Toggle the selection mode.</li>
-  </ul>
-  <p>The panel with advanced controls is toggled by default. It is located on the left side of the viewer. Using the buttons, the user is able to:</p>
-  <ul>
-    <li>Work with the structure and download it.</li>
-    <li>Toggle the state tree and thus toggle all of the available representations.</li>
-    <li>Save the current plugin state.</li>
-    <li>View the help panel.</li>
-  </ul>
+    <h4 id="controls">Controls</h4>
+    <p>
+      The molecule can be rotated by moving mouse while holding left mouse button.
+      On a touch device, just slide your finger.
+      To zoom in or out, use your mouse wheel button or use the pinch gesture on a touch display.
+      In order to move the protein, hold the right mouse button.
+      Lastly, for slabbing the protein, scroll the mouse wheel or use the three finger gesture.
+    </p>
+    <p>Using the buttons in the top-right corner, one can:</p>
+    <ul>
+      <li>Reset the camera.</li>
+      <li>Create a snapshot of current visualization.</li>
+      <li>Toggle the advanced control panel.</li>
+      <li>Toggle full-screen mode.</li>
+      <li>
+        Setup the scene such as the visualization background or the field of view.
+      </li>
+      <li>Toggle the selection mode.</li>
+    </ul>
+    <p>The panel with advanced controls is toggled by default. It is located on the left side of the viewer. Using the
+      buttons, the user is able to:</p>
+    <ul>
+      <li>Work with the structure and download it.</li>
+      <li>Toggle the state tree and thus toggle all of the available representations.</li>
+      <li>Save the current plugin state.</li>
+      <li>View the help panel.</li>
+    </ul>
 
-  <p>
-    For more help with Mol*, please visit its <a href="https://molstar.org/viewer-docs/" target="_blank" rel="nofollow noopener noreferrer">official page</a> or the
-    <a href="https://github.com/molstar/molstar/" target="_blank" rel="nofollow noopener noreferrer">GitHub page</a>.
-  </p>
+    <p>
+      For more help with Mol*, please visit its <a href="https://molstar.org/viewer-docs/" target="_blank"
+        rel="nofollow noopener noreferrer">official page</a> or the
+      <a href="https://github.com/molstar/molstar/" target="_blank" rel="nofollow noopener noreferrer">GitHub page</a>.
+    </p>
 
-  <h3 id="sequence-visualization-1">Sequence visualization</h3>
-  <p>The panel above protein 3D visualization displays protein sequence.</p>
-  <ul>
-    <li>
-      All chains are concatenated and visualized at once.
-    </li>
-    <li>
-      Colored rectangles depict areas with predicted pockets and real binding areas (if available).
-    </li>
-    <li>
-      Real binding sites are residues within 4 &#8491; from any ligand atom.
-    </li>
-    <li>
-      If available, conservation and AlphaFold scores are portrayed using a bar chart.
-    </li>
-  </ul>
-  <p>
-    As one hovers over the sequence with mouse, the residues are highlighted in the 3D visualization.
-    This feature allows to analyze the protein both from the structural and sequential point of view.
-    By default, the sequence view is zoomed out so that the whole protein is displayed.
-    You can use your mouse to zoom in, or zoom to the selected residue by clicking the responsible area.
-  </p>
+    <h3 id="sequence-visualization-1">Sequence visualization</h3>
+    <p>The panel above protein 3D visualization displays protein sequence.</p>
+    <ul>
+      <li>
+        All chains are concatenated and visualized at once.
+      </li>
+      <li>
+        Colored rectangles depict areas with predicted pockets and real binding areas (if available).
+      </li>
+      <li>
+        Real binding sites are residues within 4 &#8491; from any ligand atom.
+      </li>
+      <li>
+        If available, conservation and AlphaFold scores are portrayed using a bar chart.
+      </li>
+    </ul>
+    <p>
+      As one hovers over the sequence with mouse, the residues are highlighted in the 3D visualization.
+      This feature allows to analyze the protein both from the structural and sequential point of view.
+      By default, the sequence view is zoomed out so that the whole protein is displayed.
+      You can use your mouse to zoom in, or zoom to the selected residue by clicking the responsible area.
+    </p>
 
-  <h2 id="pocket-panel">Pocket panel</h2>
-  <p>
-    The right panel contains several control buttons and a list of predicted pockets.
-    Use the control buttons to download PrankWeb report, or switch between the structural views.
-    In the pocket list, pocket name, rank, <a href="#probability-score">probability score</a>, size, average conservation score (if available) and average AlphaFold score (if available) is displayed for each pocket.
-    Each pocket also contains several buttons related to visibility of the pockets in the visualizations.
-    The user might show the dialog with additional information as well.
-  </p>
-  <p>
-    If the visualised structure is predicted, then this panel also contains a warning and a toggle button.
-    Using the button user can toggle between visualisation of a whole structure and confidently predicted regions (confidence score &gt; 70).
-  </p>
+    <h2 id="pocket-panel">Pocket panel</h2>
+    <p>
+      The right panel contains several control buttons and a list of predicted pockets.
+      Use the control buttons to download PrankWeb report, or switch between the structural views.
+      In the pocket list, pocket name, rank, <a href="#probability-score">probability score</a>, size, average
+      conservation score (if available) and average AlphaFold score (if available) is displayed for each pocket.
+      Each pocket also contains several buttons related to visibility of the pockets in the visualizations.
+      The user might show the dialog with additional information as well.
+    </p>
+    <p>
+      If the visualised structure is predicted, then this panel also contains a warning and a toggle button.
+      Using the button user can toggle between visualisation of a whole structure and confidently predicted regions
+      (confidence score &gt; 70).
+    </p>
 
-  <h3 id="probability-score">Probability score calculation</h3>
-  <p>
-    The transformer that calculates probability scores from raw scores is calibrated for each individual model (Default, Default+Conservation, Alphafold, Alphafold+Conservation) on the calibration dataset (HOLO4K).
-    The probability score <em>P(x)</em> for a given raw score <em>x</em> is calculated the following way: <em>P(x) = T<sub>x</sub> / (T<sub>x</sub> + F<sub>x</sub>)</em> where <em>T<sub>x</sub></em> is the number of true pockets with a raw score &leq;x and <em>F<sub>x</sub></em> is the number for false pockets with the score &geq;x (both refer to the predictions of a particular model on the calibration dataset).
-  </p>
+    <h3 id="probability-score">Probability score calculation</h3>
+    <p>
+      The transformer that calculates probability scores from raw scores is calibrated for each individual model
+      (Default, Default+Conservation, Alphafold, Alphafold+Conservation) on the calibration dataset (HOLO4K).
+      The probability score <em>P(x)</em> for a given raw score <em>x</em> is calculated the following way: <em>P(x) =
+        T<sub>x</sub> / (T<sub>x</sub> + F<sub>x</sub>)</em> where <em>T<sub>x</sub></em> is the number of true pockets
+      with a raw score &leq;x and <em>F<sub>x</sub></em> is the number for false pockets with the score &geq;x (both
+      refer to the predictions of a particular model on the calibration dataset).
+    </p>
 
-  <h2 id="contact-us">Contact us</h2>
-  <p>
-    Something is not working or are you missing certain functionality/feature?
-    Please let us know by creating a
-    <a href="https://github.com/cusbg/prankweb/issues/new/choose" target="_blank" rel="nofollow noopener noreferrer">GitHub issue</a>.
-    Alternatively, if you prefer to use email, please feel free to reach us at
-    david.hoksza&nbsp;(at)&nbsp;matfyz.cuni.cz.
-  </p>
+    <h2 id="contact-us">Contact us</h2>
+    <p>
+      Something is not working or are you missing certain functionality/feature?
+      Please let us know by creating a
+      <a href="https://github.com/cusbg/prankweb/issues/new/choose" target="_blank"
+        rel="nofollow noopener noreferrer">GitHub issue</a>.
+      Alternatively, if you prefer to use email, please feel free to reach us at
+      david.hoksza&nbsp;(at)&nbsp;matfyz.cuni.cz.
+    </p>
 
-  @require("../partials/footer.html")
+    @require("../partials/footer.html")
 
-</div>
+  </div>
 </body>
+
 </html>
\ No newline at end of file
diff --git a/frontend/client/index/index.html b/frontend/client/index/index.html
index 35cdf28d..b6e6eea1 100644
--- a/frontend/client/index/index.html
+++ b/frontend/client/index/index.html
@@ -1,137 +1,131 @@
 <!DOCTYPE html>
 <html lang="en">
+
 <head>
-@require("../partials/head.html")
+    @require("../partials/head.html")
 </head>
+
 <body>
-@require("../partials/navigation.html")
-<div class="container index-view">
-    <h1 class="text-center">
-        PrankWeb: Ligand Binding Site Prediction
-    </h1>
-    <p class="text-center description">
-        PrankWeb builds upon P2Rank a machine learning-based method for prediction of ligand binding sites from protein structure.
-    </p>
-    <form name="input-form">
-        <div class="card">
-            <div class="card-header">
-                Please select input method
-            </div>
-            <div class="card-body">
-                <div>
-                    <div class="form-check form-check-inline">
-                        <input class="form-check-input" type="radio" id="input-pdb"
-                               value="input-pdb" name="input-type">
-                        <label class="form-check-label" for="input-pdb">
-                            Experimental structures
-                        </label>
-                    </div>
-                    <div class="form-check form-check-inline">
-                        <input class="form-check-input" type="radio" id="input-user-file"
-                               value="input-user-file" name="input-type">
-                        <label class="form-check-label" for="input-user-file">
-                            Custom structure
-                        </label>
-                    </div>
-                    <div class="form-check form-check-inline">
-                        <input class="form-check-input" type="radio" id="input-uniprot"
-                               value="input-uniprot" name="input-type">
-                        <label class="form-check-label" for="input-uniprot">
-                            Predicted structures
-                        </label>
-                    </div>
+    @require("../partials/navigation.html")
+    <div class="container index-view">
+        <h1 class="text-center">
+            PrankWeb: Ligand Binding Site Prediction
+        </h1>
+        <p class="text-center description">
+            PrankWeb builds upon P2Rank a machine learning-based method for prediction of ligand binding sites from
+            protein structure.
+        </p>
+        <form name="input-form">
+            <div class="card">
+                <div class="card-header">
+                    Please select input method
                 </div>
-                <hr/>
-                <div id="input-pdb-block">
-                    <div class="mb-3">
-                        <label for="pdb-code" class="form-label">PDB Code</label>
-                        <input type="text" class="form-control" id="pdb-code"
-                               name="pdbCode"
-                               placeholder="2SRC"
-                               title="PrankWeb will use the protein file from PDB.">
-                    </div>
-                    <div class="form-check">
-                        <input class="form-check-input"
-                               type="checkbox"
-                               value=""
-                               id="pdb-seal-structure"
-                               title="Uncheck to allow chain filtering."
-                               checked>
-                        <label class="form-check-label"
-                               for="pdb-seal-structure">
-                            Use original structure
-                        </label>
+                <div class="card-body">
+                    <div>
+                        <div class="form-check form-check-inline">
+                            <input class="form-check-input" type="radio" id="input-pdb" value="input-pdb"
+                                name="input-type">
+                            <label class="form-check-label" for="input-pdb">
+                                Experimental structures
+                            </label>
+                        </div>
+                        <div class="form-check form-check-inline">
+                            <input class="form-check-input" type="radio" id="input-user-file" value="input-user-file"
+                                name="input-type">
+                            <label class="form-check-label" for="input-user-file">
+                                Custom structure
+                            </label>
+                        </div>
+                        <div class="form-check form-check-inline">
+                            <input class="form-check-input" type="radio" id="input-uniprot" value="input-uniprot"
+                                name="input-type">
+                            <label class="form-check-label" for="input-uniprot">
+                                Predicted structures
+                            </label>
+                        </div>
                     </div>
-                    <div id="pdb-chains" style="display: none">
-                        <input id="pdb-chains-store" style="display: none">
-                        <div id="pdb-chains-label">
-                            Loading chains from PDB ...
+                    <hr />
+                    <div id="input-pdb-block">
+                        <div class="mb-3">
+                            <label for="pdb-code" class="form-label">PDB Code</label>
+                            <input type="text" class="form-control" id="pdb-code" name="pdbCode" placeholder="2SRC"
+                                title="PrankWeb will use the protein file from PDB.">
+                        </div>
+                        <div class="form-check">
+                            <input class="form-check-input" type="checkbox" value="" id="pdb-seal-structure"
+                                title="Uncheck to allow chain filtering." checked>
+                            <label class="form-check-label" for="pdb-seal-structure">
+                                Use original structure
+                            </label>
                         </div>
-                        <div class="form-check-inline" id="pdb-chains-container">
-                            <!-- Chain check boxes are here. -->
+                        <div id="pdb-chains" style="display: none">
+                            <input id="pdb-chains-store" style="display: none">
+                            <div id="pdb-chains-label">
+                                Loading chains from PDB ...
+                            </div>
+                            <div class="form-check-inline" id="pdb-chains-container">
+                                <!-- Chain check boxes are here. -->
+                            </div>
                         </div>
                     </div>
-                </div>
-                <div id="input-user-file-block" style="display: none">
-                    <div class="mb-3">
-                        <label for="user-file" class="form-label">
-                            Structure file (PDB/mmCIF) with biologically relevant unit
-                        </label>
-                        <input class="form-control" type="file" id="user-file">
+                    <div id="input-user-file-block" style="display: none">
+                        <div class="mb-3">
+                            <label for="user-file" class="form-label">
+                                Structure file (PDB/mmCIF) with biologically relevant unit
+                            </label>
+                            <input class="form-control" type="file" id="user-file">
+                        </div>
+                        <div class="mb-3">
+                            <label for="user-file-chains" class="form-label">Restrict to chains</label>
+                            <input type="text" class="form-control" id="user-file-chains" name="userFileChains"
+                                placeholder="A,B" title="Optional. Comma separated list of chains to analyze.">
+                        </div>
                     </div>
-                    <div class="mb-3">
-                        <label for="user-file-chains" class="form-label">Restrict to chains</label>
-                        <input type="text" class="form-control" id="user-file-chains"
-                               name="userFileChains"
-                               placeholder="A,B"
-                               title="Optional. Comma separated list of chains to analyze.">
+                    <div id="input-uniprot-block" style="display: none">
+                        <div class="mb-3">
+                            <label for="uniprot-code" class="form-label">UniProt ID</label>
+                            <input type="text" class="form-control" id="uniprot-code" name="uniprotCode"
+                                placeholder="Q5VSL9" title="PrankWeb will use AlphaFold predicted structure.">
+                        </div>
                     </div>
                 </div>
-                <div id="input-uniprot-block" style="display: none">
-                    <div class="mb-3">
-                        <label for="uniprot-code" class="form-label">UniProt ID</label>
-                        <input type="text" class="form-control" id="uniprot-code"
-                               name="uniprotCode"
-                               placeholder="Q5VSL9"
-                               title="PrankWeb will use AlphaFold predicted structure.">
-                    </div>
+                <div class="card-footer" id="message" style="display: none">
+                    <!-- Messages are here. -->
                 </div>
             </div>
-            <div class="card-footer" id="message" style="display: none">
-                <!-- Messages is here. -->
-            </div>
-        </div>
 
-        <div class="card" id="conservation-block">
-            <div class="card-header">
-                Conservation
-            </div>
-            <div class="card-body">
-                <div>
-                    <div class="form-check-inline">
-                        <input class="form-check-input" type="checkbox" id="conservation"
-                               title="If checked, a model that exploits conservation will be used to classify protein binding sites."
-                               checked="checked">
-                        <label class="form-check-label" for="conservation">
-                            Use conservation
-                        </label>
+            <div class="card" id="conservation-block">
+                <div class="card-header">
+                    Conservation
+                </div>
+                <div class="card-body">
+                    <div>
+                        <div class="form-check-inline">
+                            <input class="form-check-input" type="checkbox" id="conservation"
+                                title="If checked, a model that exploits conservation will be used to classify protein binding sites."
+                                checked="checked">
+                            <label class="form-check-label" for="conservation">
+                                Use
+                                <a href="./help.html#conservation" target="_blank">conservation</a>
+                            </label>
+                        </div>
                     </div>
                 </div>
             </div>
-        </div>
 
-        <div>
-            <button type="submit" class="btn btn-primary float-md-end" id="submit-button">
-                Submit
-            </button>
-        </div>
+            <div>
+                <button type="submit" class="btn btn-primary float-md-end" id="submit-button">
+                    Submit
+                </button>
+            </div>
 
-    </form>
+        </form>
 
-    <div style="clear: both">
-        @require("../partials/footer.html")
-    </div>
+        <div style="clear: both">
+            @require("../partials/footer.html")
+        </div>
 
-</div>
+    </div>
 </body>
+
 </html>
\ No newline at end of file

From 2f431200c08b0e5a778530ecb805420364a3ca0e Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 15:23:45 +0200
Subject: [PATCH 119/154] Add Mol* camera reset

---
 .../components/visualization-tool-box.tsx     | 61 ++++++++++---------
 1 file changed, 33 insertions(+), 28 deletions(-)

diff --git a/frontend/client/viewer/components/visualization-tool-box.tsx b/frontend/client/viewer/components/visualization-tool-box.tsx
index fc4fcd9e..d80043ef 100644
--- a/frontend/client/viewer/components/visualization-tool-box.tsx
+++ b/frontend/client/viewer/components/visualization-tool-box.tsx
@@ -35,6 +35,7 @@ export class VisualizationToolBox extends React.Component<{
         this.changePocketsView = this.changePocketsView.bind(this);
         this.changePolymerColor = this.changePolymerColor.bind(this);
         this.changeShowConfident = this.changeShowConfident.bind(this);
+        this.handleMolstarCameraReset = this.handleMolstarCameraReset.bind(this);
 
         this.state = {
             polymerView: this.props.polymerView,
@@ -90,37 +91,13 @@ export class VisualizationToolBox extends React.Component<{
         this.props.onShowConfidentChange();
     }
 
+    handleMolstarCameraReset() {
+        this.props.molstarPlugin.canvas3d?.requestCameraReset();
+    }
+
     render() {
         return (
             <div className="visualization-toolbox-container">
-                <div className="visualization-toolbox-row">
-                    <div className="visualization-toolbox-option">
-                        <div className="visualization-toolbox-option-description">
-                            <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.toggle1DViewer}>
-                                {this.state.is1DViewerVisible ? "Hide" : "Show"} 1D viewer
-                            </Button>
-                        </div>
-                    </div>
-
-                    <div className="visualization-toolbox-option">
-                        <div className="visualization-toolbox-option-description">
-                            <Button variant="outlined" color="primary" className="visualization-toolbox-button">
-                                TODO: reset
-                            </Button>
-                        </div>
-                    </div>
-
-                    {this.props.isPredicted && (
-                        <div className="visualization-toolbox-option">
-                            <div className="visualization-toolbox-option-description">
-                                <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.changeShowConfident}>
-                                    {this.state.isShowOnlyPredicted ? "Show all regions" : "Show confident regions"}
-                                </Button>
-                            </div>
-                        </div>
-                    )}
-                </div>
-
                 <div className="visualization-toolbox-row">
                     <div className="visualization-toolbox-option">
                         <div className="visualization-toolbox-option-description">
@@ -182,6 +159,34 @@ export class VisualizationToolBox extends React.Component<{
                         </div>
                     </div>
                 </div>
+
+                <div className="visualization-toolbox-row">
+                    <div className="visualization-toolbox-option">
+                        <div className="visualization-toolbox-option-description">
+                            <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.toggle1DViewer}>
+                                {this.state.is1DViewerVisible ? "Hide" : "Show"} 1D viewer
+                            </Button>
+                        </div>
+                    </div>
+
+                    <div className="visualization-toolbox-option">
+                        <div className="visualization-toolbox-option-description">
+                            <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.handleMolstarCameraReset}>
+                                Reset 3D camera
+                            </Button>
+                        </div>
+                    </div>
+
+                    {this.props.isPredicted && (
+                        <div className="visualization-toolbox-option">
+                            <div className="visualization-toolbox-option-description">
+                                <Button variant="outlined" color="primary" className="visualization-toolbox-button" onClick={this.changeShowConfident}>
+                                    {this.state.isShowOnlyPredicted ? "Show all regions" : "Show confident regions"}
+                                </Button>
+                            </div>
+                        </div>
+                    )}
+                </div>
             </div>
         );
     }

From 95aacd8a36f8a5eb5504ea3f85545cfb7ff1b14a Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 15:29:47 +0200
Subject: [PATCH 120/154] Change navigation style for viewer

---
 frontend/client/partials/navigation.html | 33 +++++-------------------
 frontend/client/viewer/application.css   |  4 +++
 2 files changed, 11 insertions(+), 26 deletions(-)

diff --git a/frontend/client/partials/navigation.html b/frontend/client/partials/navigation.html
index 029f2c7b..282ee8f4 100644
--- a/frontend/client/partials/navigation.html
+++ b/frontend/client/partials/navigation.html
@@ -1,46 +1,27 @@
 <nav role="navigation" aria-label="main" class="navbar navbar-expand-md navbar-light bg-light">
-  <div class="container">
+  <div class="container" id="navigation">
     <a class="navbar-brand" href="./">
       <img src="./assets/images/logo-p2rank.svg" style="height:1.4em">
     </a>
-    <button class="navbar-toggler"
-            type="button"
-            data-bs-toggle="collapse"
-            data-bs-target="#mainNavBar"
-            aria-controls="mainNavBar"
-            aria-expanded="false"
-            aria-label="Toggle navigation">
+    <button class="navbar-toggler" type="button" data-bs-toggle="collapse" data-bs-target="#mainNavBar"
+      aria-controls="mainNavBar" aria-expanded="false" aria-label="Toggle navigation">
       <span class="navbar-toggler-icon"></span>
     </button>
     <div class="collapse navbar-collapse" id="mainNavBar">
       <ul class="navbar-nav ms-auto mb-2 mb-md-0">
         <li class="nav-item">
-          <a
-            class="nav-link"
-            href="./about"
-            target="_blank"
-            rel="nofollow noopener noreferrer"
-          >
+          <a class="nav-link" href="./about" target="_blank" rel="nofollow noopener noreferrer">
             About
           </a>
         </li>
         <li class="nav-item">
-          <a
-            class="nav-link"
-            href="./help"
-            target="_blank"
-            rel="nofollow noopener noreferrer"
-          >
+          <a class="nav-link" href="./help" target="_blank" rel="nofollow noopener noreferrer">
             Help
           </a>
         </li>
         <li class="nav-item">
-          <a
-            class="nav-link"
-            href="https://github.com/cusbg/prankweb/issues/new/choose"
-            target="_blank"
-            rel="nofollow noopener noreferrer"
-          >
+          <a class="nav-link" href="https://github.com/cusbg/prankweb/issues/new/choose" target="_blank"
+            rel="nofollow noopener noreferrer">
             Report issue
           </a>
         </li>
diff --git a/frontend/client/viewer/application.css b/frontend/client/viewer/application.css
index 09078a2f..5e9254eb 100644
--- a/frontend/client/viewer/application.css
+++ b/frontend/client/viewer/application.css
@@ -71,3 +71,7 @@
         bottom: auto;
     }
 }
+
+#navigation {
+    max-width: none;
+}

From c5f55240f47d70bdc851d8e59aad61b5c2a08937 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 15:29:56 +0200
Subject: [PATCH 121/154] Fix conservation link

---
 frontend/client/index/index.html | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/frontend/client/index/index.html b/frontend/client/index/index.html
index b6e6eea1..aa9c0c8a 100644
--- a/frontend/client/index/index.html
+++ b/frontend/client/index/index.html
@@ -106,7 +106,7 @@ <h1 class="text-center">
                                 checked="checked">
                             <label class="form-check-label" for="conservation">
                                 Use
-                                <a href="./help.html#conservation" target="_blank">conservation</a>
+                                <a href="./help#conservation" target="_blank">conservation</a>
                             </label>
                         </div>
                     </div>

From 8780ef371f4937d6bdb79bc3ec1c760dfb67258c Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 15:41:31 +0200
Subject: [PATCH 122/154] Prevent re-computing pocket volume

---
 frontend/client/viewer/components/tasks-tab.tsx | 13 +++++++++++--
 1 file changed, 11 insertions(+), 2 deletions(-)

diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index d5010ad9..6187e0a9 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -40,10 +40,19 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
             type: TaskType.Client,
             name: "Volume",
             compute: (params, customName, pocketIndex) => {
-                const promise = computePocketVolume(props.plugin, props.pockets[pocketIndex]);
+                let savedTasks = localStorage.getItem(`${props.predictionInfo.id}_clientTasks`);
+                if (savedTasks) {
+                    const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
+                    const task = tasks.find(task => task.pocket === (pocketIndex + 1) && task.type === ClientTaskType.Volume);
+                    if (task) {
+                        // do not compute the same task twice
+                        return;
+                    }
+                }
 
+                const promise = computePocketVolume(props.plugin, props.pockets[pocketIndex]);
                 promise.then((task: ClientTask) => {
-                    let savedTasks = localStorage.getItem(`${props.predictionInfo.id}_clientTasks`);
+                    savedTasks = localStorage.getItem(`${props.predictionInfo.id}_clientTasks`);
                     if (!savedTasks) savedTasks = "[]";
                     const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
 

From a203cd80d178890804e382b33f843e74150133b3 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 15:53:34 +0200
Subject: [PATCH 123/154] Fix table details, add timestamp to CS tasks

---
 frontend/client/custom-types.ts                              | 1 +
 frontend/client/viewer/components/data-table-row-details.tsx | 2 +-
 frontend/client/viewer/components/data-table-row.tsx         | 5 +++--
 frontend/client/viewer/components/data-table.tsx             | 2 +-
 frontend/client/viewer/components/tasks-tab.tsx              | 3 ++-
 5 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 6e8266ee..aad86a46 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -222,6 +222,7 @@ export const ClientTaskTypeDescriptors = [
 export interface ClientTask {
     pocket: number;
     type: ClientTaskType;
+    created: string;
     data: any;
 }
 
diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index 912b560c..d84dba71 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -56,7 +56,7 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
                                 <TableRow key={i + "_client"}>
                                     <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
                                     <TableCell>{"-"}</TableCell>
-                                    <TableCell>{"-"}</TableCell>
+                                    <TableCell>{row.created}</TableCell>
                                     <TableCell>
                                         {(!isNaN(row.data)) ? row.data.toFixed(1) : row.data}
                                         {row.type === ClientTaskType.Volume && " ų"}
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index 4ac24268..c0c68f9b 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -23,7 +23,8 @@ export default class DataTableRow extends React.Component<{
     focusPocket: (index: number) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
     setTab: (tab: number, initialPocket?: number) => void,
-    structureId: string;
+    structureId: string,
+    headCellsLength: number;
 }, {
     open: boolean,
     index: number,
@@ -136,7 +137,7 @@ export default class DataTableRow extends React.Component<{
                     {this.props.hasAlphaFold && <TableCell align="right">{pocket.avgAlphaFold}</TableCell>}
                 </TableRow>
                 <TableRow>
-                    <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={6}>
+                    <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={this.props.headCellsLength + 1}>
                         <Collapse in={this.state.open} timeout="auto" unmountOnExit>
                             <Box sx={{ margin: 1 }}>
                                 <DataTableRowDetails pocket={pocket} setTab={this.props.setTab} structureId={this.props.structureId} />
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 3f5b622c..20bf88e9 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -217,7 +217,7 @@ export default function EnhancedTable(props: {
                             {visibleRows.map((row, index) => (
                                 <DataTableRow key={row.name + "_row"} pocket={row} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold}
                                     setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
-                                    highlightPocket={props.highlightPocket} setTab={props.setTab} structureId={props.structureId} />
+                                    highlightPocket={props.highlightPocket} setTab={props.setTab} structureId={props.structureId} headCellsLength={headCells.length} />
                             ))}
                             {emptyRows > 0 && (
                                 <TableRow
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 6187e0a9..88a571c4 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -59,6 +59,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                     tasks.push({
                         "pocket": (pocketIndex + 1),
                         "type": ClientTaskType.Volume,
+                        "created": new Date().toISOString(),
                         "data": task.data
                     });
 
@@ -242,7 +243,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                                     <TableRow key={i + "_client"}>
                                         <TableCell>{ClientTaskTypeDescriptors[task.type]}</TableCell>
                                         <TableCell>{"-"}</TableCell>
-                                        <TableCell>{"-"}</TableCell>
+                                        <TableCell>{task.created}</TableCell>
                                         <TableCell>{task.pocket}</TableCell>
                                         <TableCell>
                                             {(!isNaN(task.data)) ? task.data.toFixed(1) : task.data}

From 1fa9f1b3e5e8eb9e60da040b9c4708350511e6c5 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 16:01:32 +0200
Subject: [PATCH 124/154] Remove tasks header

---
 frontend/client/viewer/components/tasks-tab.tsx | 1 -
 1 file changed, 1 deletion(-)

diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 88a571c4..fb1db246 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -140,7 +140,6 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
 
     return (
         <div>
-            <h3>Tasks</h3>
             <div>
                 <h4>Create task</h4>
                 <table className="create-task-table">

From 94ffa2402bb2954f4a633d3bda14acec67c8e13b Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 17:54:48 +0200
Subject: [PATCH 125/154] Add table details, improve styles

---
 .../components/data-table-row-details.tsx     | 132 ++++++++++++------
 .../viewer/components/data-table-row.tsx      |   2 +-
 2 files changed, 90 insertions(+), 44 deletions(-)

diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index d84dba71..b641baa3 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -4,7 +4,7 @@ import TableBody from '@mui/material/TableBody';
 import TableCell from '@mui/material/TableCell';
 import TableHead from '@mui/material/TableHead';
 import TableRow from '@mui/material/TableRow';
-import { Button } from '@mui/material';
+import { Button, Paper } from '@mui/material';
 import { ClientTaskLocalStorageData, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
 import { downloadDockingResult } from '../../tasks/server-docking-task';
 import { ClientTaskType } from "../../custom-types";
@@ -35,50 +35,96 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
         props.setTab(2, Number(props.pocket.rank));
     };
 
+    type shownProperty = {
+        name: string;
+        value: any;
+    };
+
+    const shownProperties: shownProperty[] = [
+        {
+            name: "Rank",
+            value: pocket.rank
+        },
+        {
+            name: "Score",
+            value: pocket.score
+        },
+        {
+            name: "Probability",
+            value: pocket.probability
+        },
+        {
+            name: "Number of residues",
+            value: pocket.residues.length
+        },
+    ];
+
+    if (pocket.avgAlphaFold) shownProperties.push({
+        name: "Average AlphaFold score",
+        value: pocket.avgAlphaFold!
+    });
+
+    if (pocket.avgConservation) shownProperties.push({
+        name: "Average conservation score",
+        value: pocket.avgConservation!
+    });
+
     return (
         <div>
-            TODO: maybe we could add some more information here (out of the table)?
-            <h4>Tasks</h4>
-            <Button variant="outlined" onClick={handleCreateTask}>Create task</Button>
-            <Table size="small">
-                <TableHead>
-                    <TableRow>
-                        <TableCell>Type</TableCell>
-                        <TableCell>Name</TableCell>
-                        <TableCell>Timestamp</TableCell>
-                        <TableCell>Status/result</TableCell>
-                    </TableRow>
-                </TableHead>
-                <TableBody>
-                    {clientTasksParsed.map((row: ClientTaskLocalStorageData, i) => {
-                        if (row.pocket === Number(pocket.rank)) {
-                            return (
-                                <TableRow key={i + "_client"}>
-                                    <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
-                                    <TableCell>{"-"}</TableCell>
-                                    <TableCell>{row.created}</TableCell>
-                                    <TableCell>
-                                        {(!isNaN(row.data)) ? row.data.toFixed(1) : row.data}
-                                        {row.type === ClientTaskType.Volume && " ų"}
-                                    </TableCell>
-                                </TableRow>
-                            );
-                        }
-                    })}
-                    {serverTasksParsed.map((row: ServerTaskLocalStorageData, i) => {
-                        if (row.pocket === Number(pocket.rank)) {
-                            return (
-                                <TableRow key={i + "_server"}>
-                                    <TableCell>{ServerTaskTypeDescriptors[row.type]}</TableCell>
-                                    <TableCell>{row.name}</TableCell>
-                                    <TableCell>{row.created}</TableCell>
-                                    <TableCell>{row.status === "successful" ? <span onClick={() => handleResultClick(row)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : row.status}</TableCell>
-                                </TableRow>
-                            );
-                        }
-                    })}
-                </TableBody>
-            </Table>
+            <Paper>
+                <Table size="small">
+                    {shownProperties.map((property) =>
+                        <TableRow>
+                            <TableCell>{property.name}</TableCell>
+                            <TableCell>{property.value}</TableCell>
+                        </TableRow>
+                    )}
+                </Table>
+            </Paper>
+            &nbsp;
+            <Paper>
+                {/*<span style={{ padding: 10, paddingTop: 15, fontSize: "1.25rem", display: "block" }}>Tasks for pocket {pocket.rank}</span>*/}
+                <Table size="small">
+                    <TableHead>
+                        <TableRow style={{ background: "black" }}>
+                            <TableCell style={{ color: "white" }}>Task type</TableCell>
+                            <TableCell style={{ color: "white" }}>Name</TableCell>
+                            <TableCell style={{ color: "white" }}>Timestamp</TableCell>
+                            <TableCell style={{ color: "white" }}>Status/result</TableCell>
+                        </TableRow>
+                    </TableHead>
+                    <TableBody>
+                        {clientTasksParsed.map((row: ClientTaskLocalStorageData, i) => {
+                            if (row.pocket === Number(pocket.rank)) {
+                                return (
+                                    <TableRow key={i + "_client"}>
+                                        <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
+                                        <TableCell>{"-"}</TableCell>
+                                        <TableCell>{row.created}</TableCell>
+                                        <TableCell>
+                                            {(!isNaN(row.data)) ? row.data.toFixed(1) : row.data}
+                                            {row.type === ClientTaskType.Volume && " ų"}
+                                        </TableCell>
+                                    </TableRow>
+                                );
+                            }
+                        })}
+                        {serverTasksParsed.map((row: ServerTaskLocalStorageData, i) => {
+                            if (row.pocket === Number(pocket.rank)) {
+                                return (
+                                    <TableRow key={i + "_server"}>
+                                        <TableCell>{ServerTaskTypeDescriptors[row.type]}</TableCell>
+                                        <TableCell>{row.name}</TableCell>
+                                        <TableCell>{row.created}</TableCell>
+                                        <TableCell>{row.status === "successful" ? <span onClick={() => handleResultClick(row)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : row.status}</TableCell>
+                                    </TableRow>
+                                );
+                            }
+                        })}
+                    </TableBody>
+                </Table>
+                <Button variant="outlined" onClick={handleCreateTask} style={{ margin: 10 }}>Create task</Button>
+            </Paper>
         </div>
     );
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index c0c68f9b..a5d7b7c5 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -136,7 +136,7 @@ export default class DataTableRow extends React.Component<{
                     {this.props.hasConservation && <TableCell align="right">{pocket.avgConservation}</TableCell>}
                     {this.props.hasAlphaFold && <TableCell align="right">{pocket.avgAlphaFold}</TableCell>}
                 </TableRow>
-                <TableRow>
+                <TableRow style={{ background: "linear-gradient(0deg, rgba(204,204,204,1) 0%, rgba(255,255,255,1) 50%" }}>
                     <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={this.props.headCellsLength + 1}>
                         <Collapse in={this.state.open} timeout="auto" unmountOnExit>
                             <Box sx={{ margin: 1 }}>

From 2eb8f22aeaf907b048d35c8c9e6d041fb211495c Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 21:52:41 +0200
Subject: [PATCH 126/154] Change tab headings

---
 frontend/client/viewer/components/tasks-tab.tsx | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index fb1db246..310e63e1 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -5,7 +5,7 @@ import MenuItem from '@mui/material/MenuItem';
 import FormControl from '@mui/material/FormControl';
 import Select, { SelectChangeEvent } from '@mui/material/Select';
 import { ClientTask, ClientTaskLocalStorageData, ClientTaskType, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
-import { Button } from "@mui/material";
+import { Button, Typography } from "@mui/material";
 import Table from '@mui/material/Table';
 import TableBody from '@mui/material/TableBody';
 import TableCell from '@mui/material/TableCell';
@@ -141,7 +141,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
     return (
         <div>
             <div>
-                <h4>Create task</h4>
+                <Typography variant="h6">Create task</Typography>
                 <table className="create-task-table">
                     <tbody>
                         <tr>
@@ -224,7 +224,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                 </table>
             </div>
             <div>
-                <h4>Finished tasks</h4>
+                <Typography variant="h6">Finished tasks</Typography>
                 <div>
                     <Table size="small">
                         <TableHead>

From 900181b1094228965f49e710e867e18c42cd7b50 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 21:53:06 +0200
Subject: [PATCH 127/154] Fix data table rows to include keys

---
 frontend/client/viewer/components/data-table-row-details.tsx | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index b641baa3..145c3141 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -73,8 +73,8 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
         <div>
             <Paper>
                 <Table size="small">
-                    {shownProperties.map((property) =>
-                        <TableRow>
+                    {shownProperties.map((property, index) =>
+                        <TableRow key={index}>
                             <TableCell>{property.name}</TableCell>
                             <TableCell>{property.value}</TableCell>
                         </TableRow>

From b6dfa6fa546008be50d08159db8d1c58507cf7f8 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 21:53:42 +0200
Subject: [PATCH 128/154] Improved info tab visuals

---
 .../viewer/components/prediction-info-tab.tsx | 70 ++++++++++++++-----
 1 file changed, 54 insertions(+), 16 deletions(-)

diff --git a/frontend/client/viewer/components/prediction-info-tab.tsx b/frontend/client/viewer/components/prediction-info-tab.tsx
index c3035104..38926738 100644
--- a/frontend/client/viewer/components/prediction-info-tab.tsx
+++ b/frontend/client/viewer/components/prediction-info-tab.tsx
@@ -1,6 +1,6 @@
 import React from "react";
 import { PredictionInfo } from "../../prankweb-api";
-import { Button } from "@mui/material";
+import { Button, Paper, Table, TableRow, TableCell } from "@mui/material";
 import { getApiDownloadUrl } from "../../prankweb-api";
 
 export default function PredictionInfoTab(props: { predictionInfo: PredictionInfo; }) {
@@ -20,24 +20,62 @@ export default function PredictionInfoTab(props: { predictionInfo: PredictionInf
     const downloadAs = `prankweb-${props.predictionInfo.metadata.predictionName}.zip`;
     const downloadUrl = getApiDownloadUrl(props.predictionInfo);
 
-    return (
-        <div>
-            <ul>
-                <li>Structure ID: {pInfo.id}</li>
-                <li>Database: {pInfo.database}</li>
-                <li>Created: {pInfo.created}</li>
-                <li>Last change: {pInfo.lastChange}</li>
-                <li>Metadata - structure name: {pInfo.metadata.structureName}</li>
-                <li>Metadata - prediction name: <a href={url} target="_blank" rel="nofollow noopener noreferrer">{pInfo.metadata.predictionName}</a></li>
-                <li>{isUserProvided ? "Structure provided by the user" : "Structure not provided by the user"}</li>
-                <li>{pInfo.metadata.predictedStructure === true ? "Structure is predicted" : "Structure is not predicted"}</li>
+    type shownProperty = {
+        name: string;
+        value: any;
+    };
+
+    const shownProperties: shownProperty[] = [
+        {
+            name: "Structure ID",
+            value: pInfo.id.toUpperCase(),
+        },
+        {
+            name: "Prediction name",
+            value: isUserProvided ? <span>{pInfo.metadata.predictionName}</span> : <a href={url} target="_blank" rel="nofollow noopener noreferrer">{pInfo.metadata.predictionName}</a>
+        },
+        {
+            name: "Database",
+            value: pInfo.database
+        },
+        {
+            name: "Created at",
+            value: pInfo.created
+        },
+        {
+            name: "Structure provided by the user",
+            value: isUserProvided ? "yes" : "no"
+        },
+        {
+            name: "Structure is predicted (AlphaFold)",
+            value: isPredicted ? "yes" : "no"
+        },
+        {
+            name: "",
+            value: (
                 <Button variant="outlined" color="primary" className="visualization-toolbox-button">
                     <a href={downloadUrl} download={downloadAs} className="visualization-toolbox-option-link">
-                        Download
+                        Download prediction data
                     </a>
                 </Button>
-                TODO: here we should add something about the prediction model (P2Rank version etc.)
-            </ul>
-        </div>
+            )
+        },
+        {
+            name: "Prediction model",
+            value: "TODO"
+        }
+    ];
+
+    return (
+        <Paper>
+            <Table>
+                {shownProperties.map((p, i) =>
+                    <TableRow key={i}>
+                        <TableCell>{p.name}</TableCell>
+                        <TableCell>{p.value}</TableCell>
+                    </TableRow>
+                )}
+            </Table>
+        </Paper>
     );
 }
\ No newline at end of file

From 662d35564107d376d7fe12ac73fd5a539a5cab04 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 21:54:57 +0200
Subject: [PATCH 129/154] Change infotab items order

---
 frontend/client/viewer/components/prediction-info-tab.tsx | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/frontend/client/viewer/components/prediction-info-tab.tsx b/frontend/client/viewer/components/prediction-info-tab.tsx
index 38926738..914a06f6 100644
--- a/frontend/client/viewer/components/prediction-info-tab.tsx
+++ b/frontend/client/viewer/components/prediction-info-tab.tsx
@@ -50,6 +50,10 @@ export default function PredictionInfoTab(props: { predictionInfo: PredictionInf
             name: "Structure is predicted (AlphaFold)",
             value: isPredicted ? "yes" : "no"
         },
+        {
+            name: "Prediction model",
+            value: "TODO"
+        },
         {
             name: "",
             value: (
@@ -59,10 +63,6 @@ export default function PredictionInfoTab(props: { predictionInfo: PredictionInf
                     </a>
                 </Button>
             )
-        },
-        {
-            name: "Prediction model",
-            value: "TODO"
         }
     ];
 

From 08f909bb7dd9ebd0204a0f34dd31306766a26e25 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 22:09:28 +0200
Subject: [PATCH 130/154] Change styles

---
 frontend/client/viewer/application.css        |  1 -
 .../client/viewer/components/tasks-tab.tsx    | 91 +++++++++----------
 2 files changed, 44 insertions(+), 48 deletions(-)

diff --git a/frontend/client/viewer/application.css b/frontend/client/viewer/application.css
index 5e9254eb..69f68f4f 100644
--- a/frontend/client/viewer/application.css
+++ b/frontend/client/viewer/application.css
@@ -19,7 +19,6 @@
 
 #visualization-toolbox {
     position: relative;
-    height: 15vh;
     width: 100%;
     background-color: #ffffff;
 }
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 310e63e1..cfa5b13a 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -5,7 +5,7 @@ import MenuItem from '@mui/material/MenuItem';
 import FormControl from '@mui/material/FormControl';
 import Select, { SelectChangeEvent } from '@mui/material/Select';
 import { ClientTask, ClientTaskLocalStorageData, ClientTaskType, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
-import { Button, Typography } from "@mui/material";
+import { Button, Paper, Typography } from "@mui/material";
 import Table from '@mui/material/Table';
 import TableBody from '@mui/material/TableBody';
 import TableCell from '@mui/material/TableCell';
@@ -140,8 +140,8 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
 
     return (
         <div>
-            <div>
-                <Typography variant="h6">Create task</Typography>
+            <Paper>
+                <Typography variant="h6" style={{ padding: 10 }}>Create task</Typography>
                 <table className="create-task-table">
                     <tbody>
                         <tr>
@@ -218,54 +218,51 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                             <td>
                                 <Button variant="contained" onClick={handleSubmitButton}>Create task</Button>
                             </td>
-                            <td></td>
+                            <td>
+
+                            </td>
                         </tr>
                     </tbody>
                 </table>
-            </div>
-            <div>
-                <Typography variant="h6">Finished tasks</Typography>
-                <div>
-                    <Table size="small">
-                        <TableHead>
-                            <TableRow>
-                                <TableCell>Type</TableCell>
-                                <TableCell>Name</TableCell>
-                                <TableCell>Timestamp</TableCell>
-                                <TableCell>Pocket</TableCell>
-                                <TableCell>Status/result</TableCell>
+            </Paper>
+            &nbsp;
+            <Paper>
+                <Typography variant="h6" style={{ padding: 10 }}>Finished tasks</Typography>
+                <Table size="small">
+                    <TableHead>
+                        <TableRow>
+                            <TableCell>Type</TableCell>
+                            <TableCell>Name</TableCell>
+                            <TableCell>Timestamp</TableCell>
+                            <TableCell>Pocket</TableCell>
+                            <TableCell>Status/result</TableCell>
+                        </TableRow>
+                    </TableHead>
+                    <TableBody>
+                        {finishedClientTasks.map((task: ClientTask, i: number) =>
+                            <TableRow key={i + "_client"}>
+                                <TableCell>{ClientTaskTypeDescriptors[task.type]}</TableCell>
+                                <TableCell>{"-"}</TableCell>
+                                <TableCell>{task.created}</TableCell>
+                                <TableCell>{task.pocket}</TableCell>
+                                <TableCell>
+                                    {(!isNaN(task.data)) ? task.data.toFixed(1) : task.data}
+                                    {task.type === ClientTaskType.Volume && " ų"}
+                                </TableCell>
+                            </TableRow>
+                        )}
+                        {tasksFromLocalStorage.map((task: ServerTaskLocalStorageData, i: number) =>
+                            <TableRow key={i + "_server"}>
+                                <TableCell>{ServerTaskTypeDescriptors[task.type]}</TableCell>
+                                <TableCell>{task.name}</TableCell>
+                                <TableCell>{task.created}</TableCell>
+                                <TableCell>{task.pocket}</TableCell>
+                                <TableCell>{task.status === "successful" ? <span onClick={() => handleResultClick(task)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : task.status}</TableCell>
                             </TableRow>
-                        </TableHead>
-                        <TableBody>
-                            {finishedClientTasks.map((task: ClientTask, i: number) => {
-                                return (
-                                    <TableRow key={i + "_client"}>
-                                        <TableCell>{ClientTaskTypeDescriptors[task.type]}</TableCell>
-                                        <TableCell>{"-"}</TableCell>
-                                        <TableCell>{task.created}</TableCell>
-                                        <TableCell>{task.pocket}</TableCell>
-                                        <TableCell>
-                                            {(!isNaN(task.data)) ? task.data.toFixed(1) : task.data}
-                                            {task.type === ClientTaskType.Volume && " ų"}
-                                        </TableCell>
-                                    </TableRow>
-                                );
-                            })}
-                            {tasksFromLocalStorage.map((task: ServerTaskLocalStorageData, i: number) => {
-                                return (
-                                    <TableRow key={i + "_server"}>
-                                        <TableCell>{ServerTaskTypeDescriptors[task.type]}</TableCell>
-                                        <TableCell>{task.name}</TableCell>
-                                        <TableCell>{task.created}</TableCell>
-                                        <TableCell>{task.pocket}</TableCell>
-                                        <TableCell>{task.status === "successful" ? <span onClick={() => handleResultClick(task)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : task.status}</TableCell>
-                                    </TableRow>
-                                );
-                            })}
-                        </TableBody>
-                    </Table>
-                </div>
-            </div>
+                        )}
+                    </TableBody>
+                </Table>
+            </Paper>
         </div>
     );
 }
\ No newline at end of file

From c43b949df60c7142e2efb6667300e4048713b65f Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 12 Oct 2023 22:22:05 +0200
Subject: [PATCH 131/154] Remove tooltip for tools

---
 frontend/client/viewer/components/data-table.tsx | 11 +++++++----
 1 file changed, 7 insertions(+), 4 deletions(-)

diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 20bf88e9..b6d63f89 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -29,7 +29,7 @@ const headCells: HeadCell[] = [
     {
         id: null,     // sort by rank even though there are buttons
         label: 'Tools',
-        tooltip: 'Tools for pocket visualization'
+        tooltip: ''
     },
     {
         id: 'rank',
@@ -86,9 +86,12 @@ function EnhancedTableHead(props: EnhancedTableProps) {
                             direction={orderBy === headCell.id ? order : 'asc'}
                             onClick={createSortHandler(headCell.id)}
                         >
-                            <Tooltip title={headCell.tooltip} placement="top">
-                                <span>{headCell.label}</span>
-                            </Tooltip>
+                            {headCell.tooltip === "" ?
+                                <span>{headCell.label}</span> :
+                                <Tooltip title={headCell.tooltip} placement="top">
+                                    <span>{headCell.label}</span>
+                                </Tooltip>
+                            }
                             {orderBy === headCell.id ? (
                                 <Box component="span" sx={visuallyHidden}>
                                     {order === 'desc' ? 'sorted descending' : 'sorted ascending'}

From 27b88bbc030cb7a2eca923c460db28a48f909d45 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 21 Oct 2023 12:02:05 +0200
Subject: [PATCH 132/154] Change pocket detail visuals

---
 .../viewer/components/data-table-row-details.tsx       | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index 145c3141..3ed454da 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -86,11 +86,11 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
                 {/*<span style={{ padding: 10, paddingTop: 15, fontSize: "1.25rem", display: "block" }}>Tasks for pocket {pocket.rank}</span>*/}
                 <Table size="small">
                     <TableHead>
-                        <TableRow style={{ background: "black" }}>
-                            <TableCell style={{ color: "white" }}>Task type</TableCell>
-                            <TableCell style={{ color: "white" }}>Name</TableCell>
-                            <TableCell style={{ color: "white" }}>Timestamp</TableCell>
-                            <TableCell style={{ color: "white" }}>Status/result</TableCell>
+                        <TableRow style={{ background: "white" }}>
+                            <TableCell style={{ fontWeight: "bold" }}>Task type</TableCell>
+                            <TableCell style={{ fontWeight: "bold" }}>Name</TableCell>
+                            <TableCell style={{ fontWeight: "bold" }}>Timestamp</TableCell>
+                            <TableCell style={{ fontWeight: "bold" }}>Status/result</TableCell>
                         </TableRow>
                     </TableHead>
                     <TableBody>

From 201177ddc163d8ef8392f8ca8e049d1df63e96ba Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 21 Oct 2023 12:12:41 +0200
Subject: [PATCH 133/154] Improve interfaces

---
 frontend/client/custom-types.ts               | 54 +++++++++----------
 frontend/client/tasks/client-atoms-volume.tsx | 26 +++------
 frontend/client/tasks/server-docking-task.tsx |  7 ++-
 frontend/client/viewer/application.tsx        |  4 +-
 .../client/viewer/components/tasks-tab.tsx    | 10 ++--
 5 files changed, 44 insertions(+), 57 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index aad86a46..4c74250d 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -211,11 +211,17 @@ export const DefaultPocketColors = [
 /**
  * These enums/interfaces are used to represent various client/server tasks and their data.
  */
+export interface Point3D {
+    x: number;
+    y: number;
+    z: number;
+}
+
 export enum ClientTaskType {
     Volume = 0
 }
 
-export const ClientTaskTypeDescriptors = [
+export const ClientTaskTypeDescriptors = [ //descriptors for the ClientTaskType
     "Pocket volume",
 ];
 
@@ -230,45 +236,37 @@ export interface ClientTaskLocalStorageData extends ClientTask {
     //potentially may contain more data
 }
 
-export interface Point3D {
-    x: number;
-    y: number;
-    z: number;
+export interface ServerTaskInfo { // info about the task returned from the server
+    id: string;
+    created: string;
+    lastChange: string;
+    status: string;
+    initialData: {
+        hash: string;       //hash of the data
+        pocket: string;     //pocket id
+        [key: string]: any; //other data
+    };   //initial data
+    responseData: any;  //response data
 }
 
 export enum ServerTaskType {
     Docking = 0
 }
 
-export const ServerTaskTypeDescriptors = [
+export const ServerTaskTypeDescriptors = [ //descriptors for the ServerTaskType
     "Molecular docking"
 ];
 
 export interface ServerTask {
-    pocket: string;
-    type: ServerTaskType;
-    data: ServerTaskInfo;
-}
-
-export interface ServerTaskInfo {
-    id: string;
+    name: string;
+    params: string[];
+    pocket: number;
     created: string;
-    lastChange: string;
     status: string;
-    initialData: {
-        hash: string;       //hash of the data
-        pocket: string;     //pocket id
-        [key: string]: any; //other data
-    };   //initial data
-    responseData: any;  //response data
+    type: ServerTaskType;
+    responseData: any;
 }
 
-export interface ServerTaskLocalStorageData {
-    name: string,
-    params: string[],
-    pocket: number,
-    created: string,
-    status: string,
-    type: ServerTaskType,
-    responseData: any;
+export interface ServerTaskLocalStorageData extends ServerTask {
+    //potentially may contain more data
 }
\ No newline at end of file
diff --git a/frontend/client/tasks/client-atoms-volume.tsx b/frontend/client/tasks/client-atoms-volume.tsx
index 62251eca..e68b65eb 100644
--- a/frontend/client/tasks/client-atoms-volume.tsx
+++ b/frontend/client/tasks/client-atoms-volume.tsx
@@ -1,5 +1,5 @@
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
-import { PocketData, ClientTask, ClientTaskType, Point3D } from "../custom-types";
+import { PocketData, Point3D } from "../custom-types";
 import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
 import qh from 'quickhull3d';
 
@@ -22,7 +22,7 @@ function computeTriangleVolume(p1: Point3D, p2: Point3D, p3: Point3D) {
     const v213 = p2.x * p1.y * p3.z;
     const v123 = p1.x * p2.y * p3.z;
 
-    return (1.0/6.0)*(-v321 + v231 + v312 - v132 - v213 + v123);
+    return (1.0 / 6.0) * (-v321 + v231 + v312 - v132 - v213 + v123);
 }
 
 /**
@@ -31,14 +31,10 @@ function computeTriangleVolume(p1: Point3D, p2: Point3D, p3: Point3D) {
  * @param pocket Pocket data
  * @returns Computed pocket volume
  */
-export async function computePocketVolume(plugin: PluginUIContext, pocket: PocketData): Promise<ClientTask> {
+export async function computePocketVolume(plugin: PluginUIContext, pocket: PocketData): Promise<number> {
 
-    if(pocketVolumes.has(pocket.name)) {
-        return {
-            "data": pocketVolumes.get(pocket.name),
-            "pocket": Number(pocket.rank),
-            "type": ClientTaskType.Volume
-        };
+    if (pocketVolumes.has(pocket.name)) {
+        return pocketVolumes.get(pocket.name)!;
     }
 
     const coords = getPocketAtomCoordinates(plugin, pocket.surface);
@@ -49,8 +45,8 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
     const hull = qh(points); //compute the convex hull
 
     const volumes: number[] = [];
-    
-    for(const face of hull) {
+
+    for (const face of hull) {
         volumes.push(computeTriangleVolume(coords[face[0]], coords[face[1]], coords[face[2]]));
     }
 
@@ -58,11 +54,5 @@ export async function computePocketVolume(plugin: PluginUIContext, pocket: Pocke
 
     pocketVolumes.set(pocket.name, finalVolume);
 
-    const data: ClientTask = {
-        "data": finalVolume,
-        "pocket": Number(pocket.rank),
-        "type": ClientTaskType.Volume
-    };
-
-    return data;
+    return finalVolume;
 }
diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index 00d537d3..5af07eb0 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -1,6 +1,5 @@
 import { PredictionInfo } from "../prankweb-api";
-import { PocketData, ServerTaskType, Point3D } from "../custom-types";
-import { ServerTask } from "../custom-types";
+import { PocketData, Point3D } from "../custom-types";
 
 import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
@@ -60,10 +59,10 @@ function computeBoundingBox(plugin: PluginUIContext, pocket: PocketData) {
  * @param prediction Prediction info
  * @param pocket Pocket data
  * @param hash Task identifier (hash)
- * @param serverTasks A list of all server tasks
+ * @param plugin Mol* plugin
  * @returns Completed task data
  */
-export async function computeDockingTaskOnBackend(prediction: PredictionInfo, pocket: PocketData, hash: string, serverTasks: ServerTask[], plugin: PluginUIContext): Promise<any> {
+export async function computeDockingTaskOnBackend(prediction: PredictionInfo, pocket: PocketData, hash: string, plugin: PluginUIContext): Promise<any> {
     if (hash === "") {
         return;
     }
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 83e676ed..a0dd027d 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -2,13 +2,13 @@ import React from "react";
 import { createRoot } from 'react-dom/client';
 
 import "./application.css";
-import { PredictionInfo, getApiDownloadUrl } from "../prankweb-api";
+import { PredictionInfo } from "../prankweb-api";
 
 import { VisualizationToolBox } from "./components/visualization-tool-box";
 import BasicTabs from "./components/pocket-tabs";
 
 import { sendDataToPlugins } from './data-loader';
-import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState, ServerTask, ServerTaskInfo, ServerTaskLocalStorageData, ServerTaskType } from "../custom-types";
+import { PocketsViewType, PolymerColorType, PolymerViewType, PredictionData, ReactApplicationProps, ReactApplicationState, ServerTaskInfo, ServerTaskLocalStorageData } from "../custom-types";
 
 import { DefaultPluginUISpec } from 'molstar/lib/mol-plugin-ui/spec';
 import { createPluginUI } from 'molstar/lib/mol-plugin-ui';
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index cfa5b13a..a41de23d 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -4,7 +4,7 @@ import TextField from '@mui/material/TextField';
 import MenuItem from '@mui/material/MenuItem';
 import FormControl from '@mui/material/FormControl';
 import Select, { SelectChangeEvent } from '@mui/material/Select';
-import { ClientTask, ClientTaskLocalStorageData, ClientTaskType, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
+import { ClientTaskLocalStorageData, ClientTaskType, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
 import { Button, Paper, Typography } from "@mui/material";
 import Table from '@mui/material/Table';
 import TableBody from '@mui/material/TableBody';
@@ -51,7 +51,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                 }
 
                 const promise = computePocketVolume(props.plugin, props.pockets[pocketIndex]);
-                promise.then((task: ClientTask) => {
+                promise.then((volume: number) => {
                     savedTasks = localStorage.getItem(`${props.predictionInfo.id}_clientTasks`);
                     if (!savedTasks) savedTasks = "[]";
                     const tasks: ClientTaskLocalStorageData[] = JSON.parse(savedTasks);
@@ -60,7 +60,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                         "pocket": (pocketIndex + 1),
                         "type": ClientTaskType.Volume,
                         "created": new Date().toISOString(),
-                        "data": task.data
+                        "data": volume
                     });
 
                     localStorage.setItem(`${props.predictionInfo.id}_clientTasks`, JSON.stringify(tasks));
@@ -87,7 +87,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                     "responseData": null
                 });
                 localStorage.setItem(`${props.predictionInfo.id}_serverTasks`, JSON.stringify(tasks));
-                computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], params[0], [], props.plugin);
+                computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], params[0], props.plugin);
             },
             parameterDescriptions: [
                 "Enter the molecule in SMILES format (e.g. c1ccccc1)",
@@ -239,7 +239,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                         </TableRow>
                     </TableHead>
                     <TableBody>
-                        {finishedClientTasks.map((task: ClientTask, i: number) =>
+                        {finishedClientTasks.map((task: ClientTaskLocalStorageData, i: number) =>
                             <TableRow key={i + "_client"}>
                                 <TableCell>{ClientTaskTypeDescriptors[task.type]}</TableCell>
                                 <TableCell>{"-"}</TableCell>

From 522bf9b01222cacc31c99c11e76a537447e9827a Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 21 Oct 2023 16:37:08 +0200
Subject: [PATCH 134/154] Code refactor

---
 .../components/data-table-row-details.tsx     | 65 +----------------
 .../client/viewer/components/tasks-tab.tsx    | 63 ++---------------
 .../client/viewer/components/tasks-table.tsx  | 70 +++++++++++++++++++
 3 files changed, 77 insertions(+), 121 deletions(-)
 create mode 100644 frontend/client/viewer/components/tasks-table.tsx

diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index 3ed454da..79b9dd86 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -1,35 +1,14 @@
 import * as React from 'react';
 import Table from '@mui/material/Table';
-import TableBody from '@mui/material/TableBody';
 import TableCell from '@mui/material/TableCell';
-import TableHead from '@mui/material/TableHead';
 import TableRow from '@mui/material/TableRow';
 import { Button, Paper } from '@mui/material';
-import { ClientTaskLocalStorageData, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
-import { downloadDockingResult } from '../../tasks/server-docking-task';
-import { ClientTaskType } from "../../custom-types";
+import { PocketData } from "../../custom-types";
+import { TasksTable } from "./tasks-table";
 
 export default function DataTableRowDetails(props: { pocket: PocketData; setTab: (tab: number, initialPocket?: number) => void, structureId: string; }) {
     const pocket = props.pocket;
 
-    let serverTasks = localStorage.getItem(`${props.structureId}_serverTasks`);
-    if (!serverTasks) serverTasks = "[]";
-    const serverTasksParsed: ServerTaskLocalStorageData[] = JSON.parse(serverTasks);
-
-    let clientTasks = localStorage.getItem(`${props.structureId}_clientTasks`);
-    if (!clientTasks) clientTasks = "[]";
-    const clientTasksParsed: ClientTaskLocalStorageData[] = JSON.parse(clientTasks);
-
-    const handleResultClick = (serverTask: ServerTaskLocalStorageData) => {
-        switch (serverTask.type) {
-            case ServerTaskType.Docking:
-                downloadDockingResult(serverTask.params[0], serverTask.responseData[0].url, pocket.rank);
-                break;
-            default:
-                break;
-        }
-    };
-
     const handleCreateTask = () => {
         //the tab index is 2
         props.setTab(2, Number(props.pocket.rank));
@@ -84,45 +63,7 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
             &nbsp;
             <Paper>
                 {/*<span style={{ padding: 10, paddingTop: 15, fontSize: "1.25rem", display: "block" }}>Tasks for pocket {pocket.rank}</span>*/}
-                <Table size="small">
-                    <TableHead>
-                        <TableRow style={{ background: "white" }}>
-                            <TableCell style={{ fontWeight: "bold" }}>Task type</TableCell>
-                            <TableCell style={{ fontWeight: "bold" }}>Name</TableCell>
-                            <TableCell style={{ fontWeight: "bold" }}>Timestamp</TableCell>
-                            <TableCell style={{ fontWeight: "bold" }}>Status/result</TableCell>
-                        </TableRow>
-                    </TableHead>
-                    <TableBody>
-                        {clientTasksParsed.map((row: ClientTaskLocalStorageData, i) => {
-                            if (row.pocket === Number(pocket.rank)) {
-                                return (
-                                    <TableRow key={i + "_client"}>
-                                        <TableCell>{ClientTaskTypeDescriptors[row.type]}</TableCell>
-                                        <TableCell>{"-"}</TableCell>
-                                        <TableCell>{row.created}</TableCell>
-                                        <TableCell>
-                                            {(!isNaN(row.data)) ? row.data.toFixed(1) : row.data}
-                                            {row.type === ClientTaskType.Volume && " ų"}
-                                        </TableCell>
-                                    </TableRow>
-                                );
-                            }
-                        })}
-                        {serverTasksParsed.map((row: ServerTaskLocalStorageData, i) => {
-                            if (row.pocket === Number(pocket.rank)) {
-                                return (
-                                    <TableRow key={i + "_server"}>
-                                        <TableCell>{ServerTaskTypeDescriptors[row.type]}</TableCell>
-                                        <TableCell>{row.name}</TableCell>
-                                        <TableCell>{row.created}</TableCell>
-                                        <TableCell>{row.status === "successful" ? <span onClick={() => handleResultClick(row)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : row.status}</TableCell>
-                                    </TableRow>
-                                );
-                            }
-                        })}
-                    </TableBody>
-                </Table>
+                <TasksTable pocket={props.pocket} structureId={props.structureId} />
                 <Button variant="outlined" onClick={handleCreateTask} style={{ margin: 10 }}>Create task</Button>
             </Paper>
         </div>
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index a41de23d..f4c965a6 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -4,19 +4,15 @@ import TextField from '@mui/material/TextField';
 import MenuItem from '@mui/material/MenuItem';
 import FormControl from '@mui/material/FormControl';
 import Select, { SelectChangeEvent } from '@mui/material/Select';
-import { ClientTaskLocalStorageData, ClientTaskType, ClientTaskTypeDescriptors, PocketData, ServerTaskLocalStorageData, ServerTaskType, ServerTaskTypeDescriptors } from "../../custom-types";
+import { ClientTaskLocalStorageData, ClientTaskType, PocketData, ServerTaskLocalStorageData, ServerTaskType } from "../../custom-types";
 import { Button, Paper, Typography } from "@mui/material";
-import Table from '@mui/material/Table';
-import TableBody from '@mui/material/TableBody';
-import TableCell from '@mui/material/TableCell';
-import TableHead from '@mui/material/TableHead';
-import TableRow from '@mui/material/TableRow';
 
 import "./tasks-tab.css";
 import { PredictionInfo } from "../../prankweb-api";
-import { computeDockingTaskOnBackend, downloadDockingResult } from "../../tasks/server-docking-task";
+import { computeDockingTaskOnBackend } from "../../tasks/server-docking-task";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { computePocketVolume } from "../../tasks/client-atoms-volume";
+import { TasksTable } from "./tasks-table";
 
 enum TaskType {
     Client,
@@ -120,24 +116,6 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
         setForceUpdate(prevState => prevState + 1);
     };
 
-    const handleResultClick = (serverTask: ServerTaskLocalStorageData) => {
-        switch (serverTask.type) {
-            case ServerTaskType.Docking:
-                downloadDockingResult(serverTask.params[0], serverTask.responseData[0].url, serverTask.pocket.toString());
-                break;
-            default:
-                break;
-        }
-    };
-
-    let savedTasks = localStorage.getItem(`${props.predictionInfo.id}_serverTasks`);
-    if (!savedTasks) savedTasks = "[]";
-    const tasksFromLocalStorage: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
-
-    let savedClientTasks = localStorage.getItem(`${props.predictionInfo.id}_clientTasks`);
-    if (!savedClientTasks) savedClientTasks = "[]";
-    const finishedClientTasks: ClientTaskLocalStorageData[] = JSON.parse(savedClientTasks);
-
     return (
         <div>
             <Paper>
@@ -228,40 +206,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
             &nbsp;
             <Paper>
                 <Typography variant="h6" style={{ padding: 10 }}>Finished tasks</Typography>
-                <Table size="small">
-                    <TableHead>
-                        <TableRow>
-                            <TableCell>Type</TableCell>
-                            <TableCell>Name</TableCell>
-                            <TableCell>Timestamp</TableCell>
-                            <TableCell>Pocket</TableCell>
-                            <TableCell>Status/result</TableCell>
-                        </TableRow>
-                    </TableHead>
-                    <TableBody>
-                        {finishedClientTasks.map((task: ClientTaskLocalStorageData, i: number) =>
-                            <TableRow key={i + "_client"}>
-                                <TableCell>{ClientTaskTypeDescriptors[task.type]}</TableCell>
-                                <TableCell>{"-"}</TableCell>
-                                <TableCell>{task.created}</TableCell>
-                                <TableCell>{task.pocket}</TableCell>
-                                <TableCell>
-                                    {(!isNaN(task.data)) ? task.data.toFixed(1) : task.data}
-                                    {task.type === ClientTaskType.Volume && " ų"}
-                                </TableCell>
-                            </TableRow>
-                        )}
-                        {tasksFromLocalStorage.map((task: ServerTaskLocalStorageData, i: number) =>
-                            <TableRow key={i + "_server"}>
-                                <TableCell>{ServerTaskTypeDescriptors[task.type]}</TableCell>
-                                <TableCell>{task.name}</TableCell>
-                                <TableCell>{task.created}</TableCell>
-                                <TableCell>{task.pocket}</TableCell>
-                                <TableCell>{task.status === "successful" ? <span onClick={() => handleResultClick(task)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : task.status}</TableCell>
-                            </TableRow>
-                        )}
-                    </TableBody>
-                </Table>
+                <TasksTable pocket={null} structureId={props.predictionInfo.id} />
             </Paper>
         </div>
     );
diff --git a/frontend/client/viewer/components/tasks-table.tsx b/frontend/client/viewer/components/tasks-table.tsx
new file mode 100644
index 00000000..8ccd72f8
--- /dev/null
+++ b/frontend/client/viewer/components/tasks-table.tsx
@@ -0,0 +1,70 @@
+import React from "react";
+import Table from '@mui/material/Table';
+import TableBody from '@mui/material/TableBody';
+import TableCell from '@mui/material/TableCell';
+import TableHead from '@mui/material/TableHead';
+import TableRow from '@mui/material/TableRow';
+import { PocketData } from "../../custom-types";
+import { ClientTaskLocalStorageData, ServerTaskLocalStorageData, ServerTaskTypeDescriptors, ClientTaskTypeDescriptors, ClientTaskType, ServerTaskType } from "../../custom-types";
+import { downloadDockingResult } from "../../tasks/server-docking-task";
+
+export function TasksTable(props: { pocket: PocketData | null, structureId: string; }) {
+
+    let serverTasks = localStorage.getItem(`${props.structureId}_serverTasks`);
+    if (!serverTasks) serverTasks = "[]";
+    let serverTasksParsed: ServerTaskLocalStorageData[] = JSON.parse(serverTasks);
+    if (props.pocket !== null) serverTasksParsed = serverTasksParsed.filter((task: ServerTaskLocalStorageData) => task.pocket === Number(props.pocket!.rank));
+
+    let clientTasks = localStorage.getItem(`${props.structureId}_clientTasks`);
+    if (!clientTasks) clientTasks = "[]";
+    let clientTasksParsed: ClientTaskLocalStorageData[] = JSON.parse(clientTasks);
+    if (props.pocket !== null) clientTasksParsed = clientTasksParsed.filter((task: ClientTaskLocalStorageData) => task.pocket === Number(props.pocket!.rank));
+
+    const handleResultClick = (serverTask: ServerTaskLocalStorageData) => {
+        switch (serverTask.type) {
+            case ServerTaskType.Docking:
+                downloadDockingResult(serverTask.params[0], serverTask.responseData[0].url, serverTask.pocket.toString());
+                break;
+            default:
+                break;
+        }
+    };
+
+
+    return (
+        <Table size="small">
+            <TableHead>
+                <TableRow>
+                    <TableCell>Type</TableCell>
+                    <TableCell>Name</TableCell>
+                    <TableCell>Timestamp</TableCell>
+                    {props.pocket === null && <TableCell>Pocket</TableCell>}
+                    <TableCell>Status/result</TableCell>
+                </TableRow>
+            </TableHead>
+            <TableBody>
+                {clientTasksParsed.map((task: ClientTaskLocalStorageData, i: number) =>
+                    <TableRow key={i + "_client"}>
+                        <TableCell>{ClientTaskTypeDescriptors[task.type]}</TableCell>
+                        <TableCell>{"-"}</TableCell>
+                        <TableCell>{task.created}</TableCell>
+                        {props.pocket === null && <TableCell>{task.pocket}</TableCell>}
+                        <TableCell>
+                            {(!isNaN(task.data)) ? task.data.toFixed(1) : task.data}
+                            {task.type === ClientTaskType.Volume && " ų"}
+                        </TableCell>
+                    </TableRow>
+                )}
+                {serverTasksParsed.map((task: ServerTaskLocalStorageData, i: number) =>
+                    <TableRow key={i + "_server"}>
+                        <TableCell>{ServerTaskTypeDescriptors[task.type]}</TableCell>
+                        <TableCell>{task.name}</TableCell>
+                        <TableCell>{task.created}</TableCell>
+                        {props.pocket === null && <TableCell>{task.pocket}</TableCell>}
+                        <TableCell>{task.status === "successful" ? <span onClick={() => handleResultClick(task)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : task.status}</TableCell>
+                    </TableRow>
+                )}
+            </TableBody>
+        </Table>
+    );
+}
\ No newline at end of file

From 7408f63c534438bac57b6ff91516e3a5501f0bbc Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 21 Oct 2023 17:34:01 +0200
Subject: [PATCH 135/154] Tasks table refactor & sorting

---
 frontend/client/custom-types.ts               |   2 +
 .../components/data-table-row-details.tsx     |  16 +-
 .../client/viewer/components/data-table.tsx   |   4 +-
 .../client/viewer/components/tasks-tab.tsx    |   6 +-
 .../client/viewer/components/tasks-table.tsx  | 182 +++++++++++++++---
 frontend/client/viewer/components/tools.ts    |  10 +
 6 files changed, 178 insertions(+), 42 deletions(-)

diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index 4c74250d..b7396bc2 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -234,6 +234,7 @@ export interface ClientTask {
 
 export interface ClientTaskLocalStorageData extends ClientTask {
     //potentially may contain more data
+    discriminator: 'client'; // used to distinguish between ClientTask and ServerTask
 }
 
 export interface ServerTaskInfo { // info about the task returned from the server
@@ -269,4 +270,5 @@ export interface ServerTask {
 
 export interface ServerTaskLocalStorageData extends ServerTask {
     //potentially may contain more data
+    discriminator: 'server'; // used to distinguish between ClientTask and ServerTask
 }
\ No newline at end of file
diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index 79b9dd86..b2ff2d60 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -2,7 +2,7 @@ import * as React from 'react';
 import Table from '@mui/material/Table';
 import TableCell from '@mui/material/TableCell';
 import TableRow from '@mui/material/TableRow';
-import { Button, Paper } from '@mui/material';
+import { Button, Paper, TableBody } from '@mui/material';
 import { PocketData } from "../../custom-types";
 import { TasksTable } from "./tasks-table";
 
@@ -52,12 +52,14 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
         <div>
             <Paper>
                 <Table size="small">
-                    {shownProperties.map((property, index) =>
-                        <TableRow key={index}>
-                            <TableCell>{property.name}</TableCell>
-                            <TableCell>{property.value}</TableCell>
-                        </TableRow>
-                    )}
+                    <TableBody>
+                        {shownProperties.map((property, index) =>
+                            <TableRow key={index}>
+                                <TableCell>{property.name}</TableCell>
+                                <TableCell>{property.value}</TableCell>
+                            </TableRow>
+                        )}
+                    </TableBody>
                 </Table>
             </Paper>
             &nbsp;
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index b6d63f89..97613b19 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -58,11 +58,10 @@ interface EnhancedTableProps {
     onRequestSort: (event: React.MouseEvent<unknown>, property: keyof PocketData) => void;
     order: Order;
     orderBy: string;
-    rowCount: number;
 }
 
 function EnhancedTableHead(props: EnhancedTableProps) {
-    const { order, orderBy, rowCount, onRequestSort } =
+    const { order, orderBy, onRequestSort } =
         props;
     const createSortHandler =
         (property: keyof PocketData | null) => (event: React.MouseEvent<unknown>) => {
@@ -214,7 +213,6 @@ export default function EnhancedTable(props: {
                             order={order}
                             orderBy={orderBy}
                             onRequestSort={handleRequestSort}
-                            rowCount={props.pockets.length}
                         />
                         <TableBody className='pocket-table-body'>
                             {visibleRows.map((row, index) => (
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index f4c965a6..77858d82 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -56,7 +56,8 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                         "pocket": (pocketIndex + 1),
                         "type": ClientTaskType.Volume,
                         "created": new Date().toISOString(),
-                        "data": volume
+                        "data": volume,
+                        "discriminator": "client",
                     });
 
                     localStorage.setItem(`${props.predictionInfo.id}_clientTasks`, JSON.stringify(tasks));
@@ -80,7 +81,8 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
                     "created": new Date().toISOString(),
                     "status": "queued",
                     "type": ServerTaskType.Docking,
-                    "responseData": null
+                    "responseData": null,
+                    "discriminator": "server",
                 });
                 localStorage.setItem(`${props.predictionInfo.id}_serverTasks`, JSON.stringify(tasks));
                 computeDockingTaskOnBackend(props.predictionInfo, props.pockets[pocketIndex], params[0], props.plugin);
diff --git a/frontend/client/viewer/components/tasks-table.tsx b/frontend/client/viewer/components/tasks-table.tsx
index 8ccd72f8..d8c82a3d 100644
--- a/frontend/client/viewer/components/tasks-table.tsx
+++ b/frontend/client/viewer/components/tasks-table.tsx
@@ -1,12 +1,97 @@
 import React from "react";
+import Box from '@mui/material/Box';
 import Table from '@mui/material/Table';
 import TableBody from '@mui/material/TableBody';
 import TableCell from '@mui/material/TableCell';
 import TableHead from '@mui/material/TableHead';
 import TableRow from '@mui/material/TableRow';
+import TableSortLabel from '@mui/material/TableSortLabel';
+import Tooltip from '@mui/material/Tooltip';
+import { visuallyHidden } from '@mui/utils';
+
 import { PocketData } from "../../custom-types";
 import { ClientTaskLocalStorageData, ServerTaskLocalStorageData, ServerTaskTypeDescriptors, ClientTaskTypeDescriptors, ClientTaskType, ServerTaskType } from "../../custom-types";
 import { downloadDockingResult } from "../../tasks/server-docking-task";
+import { Order, getComparator, isInstanceOfClientTaskLocalStorageData, isInstanceOfServerTaskLocalStorageData } from "./tools";
+
+interface HeadCell {
+    id: keyof ClientTaskLocalStorageData | keyof ServerTaskLocalStorageData | null;
+    label: string;
+    tooltip: string;
+}
+
+const headCells: HeadCell[] = [
+    {
+        id: 'type',
+        label: 'Type',
+        tooltip: 'Task type'
+    },
+    {
+        id: 'name',
+        label: 'Name',
+        tooltip: 'Task name provided by the user'
+    },
+    {
+        id: 'created',
+        label: 'Timestamp',
+        tooltip: 'Task creation timestamp'
+    },
+    {
+        id: null,
+        label: 'Status/result',
+        tooltip: 'Task status or result'
+    },
+    //more are added dynamically, if needed
+];
+
+interface EnhancedTableProps {
+    onRequestSort: (event: React.MouseEvent<unknown>, property: keyof ClientTaskLocalStorageData | keyof ServerTaskLocalStorageData) => void;
+    order: Order;
+    orderBy: string;
+}
+
+function EnhancedTableHead(props: EnhancedTableProps) {
+    const { order, orderBy, onRequestSort } =
+        props;
+    const createSortHandler =
+        (property: keyof ClientTaskLocalStorageData | keyof ServerTaskLocalStorageData | null) => (event: React.MouseEvent<unknown>) => {
+            if (property === null) return;
+            onRequestSort(event, property);
+        };
+
+    return (
+        <TableHead>
+            <TableRow>
+                {headCells.map((headCell, i) => (
+                    <TableCell
+                        key={i + "_head"}
+                        align={'center'}
+                        padding={'none'}
+                        sortDirection={orderBy === headCell.id ? order : false}
+                    >
+                        <TableSortLabel
+                            active={orderBy === headCell.id}
+                            direction={orderBy === headCell.id ? order : 'asc'}
+                            onClick={createSortHandler(headCell.id)}
+                        >
+                            {headCell.tooltip === "" ?
+                                <span>{headCell.label}</span> :
+                                <Tooltip title={headCell.tooltip} placement="top">
+                                    <span>{headCell.label}</span>
+                                </Tooltip>
+                            }
+                            {orderBy === headCell.id ? (
+                                <Box component="span" sx={visuallyHidden}>
+                                    {order === 'desc' ? 'sorted descending' : 'sorted ascending'}
+                                </Box>
+                            ) : null}
+                        </TableSortLabel>
+                    </TableCell>
+                ))}
+            </TableRow>
+        </TableHead>
+    );
+}
 
 export function TasksTable(props: { pocket: PocketData | null, structureId: string; }) {
 
@@ -30,40 +115,77 @@ export function TasksTable(props: { pocket: PocketData | null, structureId: stri
         }
     };
 
+    if (props.pocket === null) {
+        if (headCells.find((headCell: HeadCell) => headCell.id === 'pocket') === undefined) {
+            headCells.unshift({
+                id: 'pocket',
+                label: 'Pocket',
+                tooltip: 'Pocket number'
+            });
+        }
+    }
+    else if (headCells.find((headCell: HeadCell) => headCell.id === 'pocket') !== undefined) {
+        headCells.shift();
+    }
+
+    const [order, setOrder] = React.useState<Order>('asc');
+    const [orderBy, setOrderBy] = React.useState<keyof ClientTaskLocalStorageData | keyof ServerTaskLocalStorageData>('name');
+
+    const handleRequestSort = (
+        event: React.MouseEvent<unknown>,
+        property: keyof ClientTaskLocalStorageData | keyof ServerTaskLocalStorageData,
+    ) => {
+        const isAsc = orderBy === property && order === 'asc';
+        setOrder(isAsc ? 'desc' : 'asc');
+        setOrderBy(property);
+    };
+
+    const allTasks = [...clientTasksParsed, ...serverTasksParsed];
+
+    const visibleRows = React.useMemo(
+        () => allTasks.slice().sort(getComparator(order, orderBy)),
+        [order, orderBy, clientTasksParsed, serverTasksParsed],
+    );
 
     return (
         <Table size="small">
-            <TableHead>
-                <TableRow>
-                    <TableCell>Type</TableCell>
-                    <TableCell>Name</TableCell>
-                    <TableCell>Timestamp</TableCell>
-                    {props.pocket === null && <TableCell>Pocket</TableCell>}
-                    <TableCell>Status/result</TableCell>
-                </TableRow>
-            </TableHead>
+            <EnhancedTableHead
+                order={order}
+                orderBy={orderBy}
+                onRequestSort={handleRequestSort}
+            />
             <TableBody>
-                {clientTasksParsed.map((task: ClientTaskLocalStorageData, i: number) =>
-                    <TableRow key={i + "_client"}>
-                        <TableCell>{ClientTaskTypeDescriptors[task.type]}</TableCell>
-                        <TableCell>{"-"}</TableCell>
-                        <TableCell>{task.created}</TableCell>
-                        {props.pocket === null && <TableCell>{task.pocket}</TableCell>}
-                        <TableCell>
-                            {(!isNaN(task.data)) ? task.data.toFixed(1) : task.data}
-                            {task.type === ClientTaskType.Volume && " ų"}
-                        </TableCell>
-                    </TableRow>
-                )}
-                {serverTasksParsed.map((task: ServerTaskLocalStorageData, i: number) =>
-                    <TableRow key={i + "_server"}>
-                        <TableCell>{ServerTaskTypeDescriptors[task.type]}</TableCell>
-                        <TableCell>{task.name}</TableCell>
-                        <TableCell>{task.created}</TableCell>
-                        {props.pocket === null && <TableCell>{task.pocket}</TableCell>}
-                        <TableCell>{task.status === "successful" ? <span onClick={() => handleResultClick(task)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : task.status}</TableCell>
-                    </TableRow>
-                )}
+                {visibleRows.map((task: ClientTaskLocalStorageData | ServerTaskLocalStorageData, i: number) => {
+                    console.log(task);
+
+                    if (isInstanceOfClientTaskLocalStorageData(task)) {
+                        return (
+                            <TableRow key={i + "_client"}>
+                                {props.pocket === null && <TableCell>{task.pocket}</TableCell>}
+                                <TableCell>{ClientTaskTypeDescriptors[task.type]}</TableCell>
+                                <TableCell>{"-"}</TableCell>
+                                <TableCell>{task.created}</TableCell>
+                                <TableCell>
+                                    {(!isNaN(task.data)) ? task.data.toFixed(1) : task.data}
+                                    {task.type === ClientTaskType.Volume && " ų"}
+                                </TableCell>
+                            </TableRow>
+                        );
+                    }
+
+                    if (isInstanceOfServerTaskLocalStorageData(task)) {
+                        return (
+                            <TableRow key={i + "_server"}>
+                                {props.pocket === null && <TableCell>{task.pocket}</TableCell>}
+                                <TableCell>{ServerTaskTypeDescriptors[task.type]}</TableCell>
+                                <TableCell>{task.name}</TableCell>
+                                <TableCell>{task.created}</TableCell>
+                                <TableCell>{task.status === "successful" ? <span onClick={() => handleResultClick(task)} style={{ color: "blue", textDecoration: "underline", cursor: "pointer" }}>successful</span> : task.status}</TableCell>
+                            </TableRow>
+                        );
+                    }
+                })
+                }
             </TableBody>
         </Table>
     );
diff --git a/frontend/client/viewer/components/tools.ts b/frontend/client/viewer/components/tools.ts
index 1f02bdc6..dfb629e1 100644
--- a/frontend/client/viewer/components/tools.ts
+++ b/frontend/client/viewer/components/tools.ts
@@ -1,5 +1,15 @@
+import { ClientTaskLocalStorageData, ServerTaskLocalStorageData } from "../../custom-types";
+
 export type Order = 'asc' | 'desc';
 
+export function isInstanceOfClientTaskLocalStorageData(obj: any): obj is ClientTaskLocalStorageData {
+    return obj.discriminator === 'client';
+}
+
+export function isInstanceOfServerTaskLocalStorageData(obj: any): obj is ServerTaskLocalStorageData {
+    return obj.discriminator === 'server';
+}
+
 export function getComparator<Key extends keyof any>(
     order: Order,
     orderBy: Key,

From f0dc23fb4fd74d6590e0ff615335af6b37e00c6a Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 21 Oct 2023 19:04:17 +0200
Subject: [PATCH 136/154] Help update

---
 frontend/client/help/help.html   | 54 ++++++++++++++++++++++++++------
 frontend/client/index/index.html |  4 +--
 2 files changed, 47 insertions(+), 11 deletions(-)

diff --git a/frontend/client/help/help.html b/frontend/client/help/help.html
index 090915e9..a5ec7bb5 100644
--- a/frontend/client/help/help.html
+++ b/frontend/client/help/help.html
@@ -17,9 +17,45 @@ <h1 id="user-guide">User guide</h1>
       All one needs to use PrankWeb is a device with a web-browser that supports WebGL.
     </p>
 
-    <h2 id="specify-what-protein-to-analyze">
+    <h2 id="quick-start">Quick start</h2>
+    <p>
+      To skip to the detailed description of the application, <a href="#detailed-description">click here</a>.
+    </p>
+    <h4>Structure selection</h4>
+    <p>
+      The user can specify what protein to analyze in three ways:
+    </p>
+    <ul>
+      <li>PDB code <i>(Experimental structure)</i></li>
+      <li>Upload a structure file (.pdb, .cif) with selected chains <i>(Custom structure)</i></li>
+      <li>Uniprot ID <i>(Predicted structure)</i></li>
+    </ul>
+    <p>
+      The user may also specify whether to <strong>use evolutionary conservation</strong> in the prediction model. This
+      makes the analysis slower, but more accurate. The conservation score calculated represents protein similarity to
+      other proteins in the same family. More information available <a href="#conservation">below</a>.
+    </p>
+    <h4>Visualization</h4>
+    <p>
+      Once the protein visualization is loaded, three main panels appear: sequence visualization, structural
+      visualization and the pocket panel. There are several properties that are displayed in the pocket details panel:
+    </p>
+    <ul>
+      <li>Rank based on P2Rank score</li>
+      <li>Score (P2Rank result)</li>
+      <li><a href="#probability-score">Probability of pocket</a></li>
+      <li>Number of pocket residues</li>
+      <li>Average conservation/AlphaFold score, if available</li>
+    </ul>
+    <p>
+      The user also may create tasks for each of the pockets. The tasks may be created directly from the tasks tab.
+    </p>
+
+    <hr>
+    <h2 id="detailed-description">Detailed description</h2>
+    <h3 id="specify-what-protein-to-analyze">
       Specify what structure to analyze
-    </h2>
+    </h3>
     <p>
       There are three options to obtain a structure:
     </p>
@@ -37,11 +73,11 @@ <h2 id="specify-what-protein-to-analyze">
         Provided Uniprot ID PrankWeb can download structure from
         <a href="https://alphafold.ebi.ac.uk/" target="_blank" rel="nofollow noopener noreferrer">AlphaFold Protein
           Structure Database</a>.
-        For this option the structure visualisation is colored using residue-level confidence scores.
+        For this option the structure visualisation may be colored using residue-level confidence scores.
       </li>
     </ul>
 
-    <h2 id="conservation">Conservation</h2>
+    <h3 id="conservation">Conservation</h3>
     <p>
       Besides selecting what protein to analyze, one can also specify whether evolutionary conservation should be
       included in the prediction model by checking the <em>Use conservation</em> checkbox.
@@ -66,13 +102,13 @@ <h2 id="conservation">Conservation</h2>
       0 and ~ 4 ( = log<sub>2</sub>(20) ) with higher values corresponding to higher conservation.
     </p>
 
-    <h2 id="visualization">Visualization</h2>
+    <h3 id="visualization">Visualization</h3>
     <p>
       Once the protein visualization is loaded, three main panels appear: sequence visualization, structural
       visualization and the pocket panel.
     </p>
     <img src="./assets/images/help-00.png" style="width: 100%" class="img-responsive center-block" />
-    <h3 id="structural-visualization-1">Structural visualization</h3>
+    <h4 id="structural-visualization-1">Structural visualization</h4>
     <p>
       The largest panel contains the three-dimensional visualization of the protein.
     </p>
@@ -100,7 +136,7 @@ <h3 id="structural-visualization-1">Structural visualization</h3>
       </li>
     </ul>
 
-    <h4 id="controls">Controls</h4>
+    <h5 id="controls">Controls</h5>
     <p>
       The molecule can be rotated by moving mouse while holding left mouse button.
       On a touch device, just slide your finger.
@@ -134,7 +170,7 @@ <h4 id="controls">Controls</h4>
       <a href="https://github.com/molstar/molstar/" target="_blank" rel="nofollow noopener noreferrer">GitHub page</a>.
     </p>
 
-    <h3 id="sequence-visualization-1">Sequence visualization</h3>
+    <h4 id="sequence-visualization-1">Sequence visualization</h4>
     <p>The panel above protein 3D visualization displays protein sequence.</p>
     <ul>
       <li>
@@ -157,7 +193,7 @@ <h3 id="sequence-visualization-1">Sequence visualization</h3>
       You can use your mouse to zoom in, or zoom to the selected residue by clicking the responsible area.
     </p>
 
-    <h2 id="pocket-panel">Pocket panel</h2>
+    <h4 id="pocket-panel">Pocket panel</h4>
     <p>
       The right panel contains several control buttons and a list of predicted pockets.
       Use the control buttons to download PrankWeb report, or switch between the structural views.
diff --git a/frontend/client/index/index.html b/frontend/client/index/index.html
index aa9c0c8a..b5045dcd 100644
--- a/frontend/client/index/index.html
+++ b/frontend/client/index/index.html
@@ -26,7 +26,7 @@ <h1 class="text-center">
                             <input class="form-check-input" type="radio" id="input-pdb" value="input-pdb"
                                 name="input-type">
                             <label class="form-check-label" for="input-pdb">
-                                Experimental structures
+                                Experimental structure
                             </label>
                         </div>
                         <div class="form-check form-check-inline">
@@ -40,7 +40,7 @@ <h1 class="text-center">
                             <input class="form-check-input" type="radio" id="input-uniprot" value="input-uniprot"
                                 name="input-type">
                             <label class="form-check-label" for="input-uniprot">
-                                Predicted structures
+                                Predicted structure
                             </label>
                         </div>
                     </div>

From 40057e7c2563920ffaffdb815ab86b7513726955 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 21 Oct 2023 23:57:51 +0200
Subject: [PATCH 137/154] Update packages & Dockerfiles

---
 administration/Dockerfile                 |   14 +-
 executor-docking/Dockerfile               |   19 +-
 executor-docking/requirements-docking.txt |   11 +
 executor-docking/requirements.txt         |    6 +-
 executor-docking/run_docking.py           |   11 +-
 executor-p2rank/Dockerfile                |   10 +-
 executor-p2rank/requirements.txt          |    6 +-
 flower/Dockerfile                         |   10 +-
 flower/requirements.txt                   |    4 +-
 gateway/Dockerfile                        |    6 +-
 grafana/Dockerfile                        |    2 +-
 monitor/Dockerfile                        |    2 +-
 monitor/package-lock.json                 | 1236 ++++++++++-----------
 monitor/package.json                      |    7 +-
 monitor/server/server.js                  |   47 +-
 prometheus/Dockerfile                     |    2 +-
 rabbitmq/Dockerfile                       |    2 +-
 synchronization/requirements.txt          |    4 +-
 web-server/Dockerfile                     |    2 +-
 web-server/requirements.txt               |    4 +-
 20 files changed, 697 insertions(+), 708 deletions(-)
 create mode 100644 executor-docking/requirements-docking.txt

diff --git a/administration/Dockerfile b/administration/Dockerfile
index 8816e895..cab3be22 100644
--- a/administration/Dockerfile
+++ b/administration/Dockerfile
@@ -2,7 +2,7 @@
 # java-tools
 #
 
-FROM debian:bookworm-20211115 as java-tools
+FROM debian:bookworm-20231009 as java-tools
 
 RUN apt-get update \
   && apt-get -y --no-install-recommends install openjdk-17-jdk
@@ -17,17 +17,17 @@ RUN chmod +x ./gradlew && ./gradlew installDist \
 # administration
 #
 
-FROM debian:bookworm-20211115
+FROM debian:bookworm-20231009
 
 ARG UID=5988
 ARG GID=5988
 
 RUN apt-get update \
-   && apt-get -y --no-install-recommends install \
-   wget curl \
-   python3 python3-pip python3-venv \
-   openjdk-17-jre-headless \
-   libgomp1 vim
+  && apt-get -y --no-install-recommends install \
+  wget curl \
+  python3 python3-pip python3-venv \
+  openjdk-17-jre-headless \
+  libgomp1 vim
 
 # https://github.com/python/cpython/issues/102134
 ENV VIRTUAL_ENV=/opt/venv
diff --git a/executor-docking/Dockerfile b/executor-docking/Dockerfile
index cd983c61..22e7833a 100644
--- a/executor-docking/Dockerfile
+++ b/executor-docking/Dockerfile
@@ -7,11 +7,11 @@ FROM debian:bookworm-20230208
 ARG CELERY_BROKER_URL="amqp://user-develop:develop@localhost:5672"
 
 RUN apt-get update \
- && apt-get -y --no-install-recommends install \
- wget curl \
- python3 python3-pip vim \
- python3-venv \
- openbabel libopenbabel-dev nano
+    && apt-get -y --no-install-recommends install \
+    wget curl \
+    python3 python3-pip vim \
+    python3-venv \
+    openbabel libopenbabel-dev nano
 
 ARG UID=5988
 ARG GID=5988
@@ -21,14 +21,13 @@ RUN python3 -m venv $VIRTUAL_ENV
 ENV PATH="$VIRTUAL_ENV/bin:$PATH"
 
 RUN groupadd --gid ${GID} user \
- && useradd --uid ${UID} --gid ${GID} user
+    && useradd --uid ${UID} --gid ${GID} user
 
 # Since WORKDIR created with current user (root) we precreate the folders.
 RUN mkdir /data \
- && mkdir /data/prankweb && chown user:user /data/prankweb \
- && mkdir /opt/executor-docking && chown user:user /opt/executor-docking 
+    && mkdir /data/prankweb && chown user:user /data/prankweb \
+    && mkdir /opt/executor-docking && chown user:user /opt/executor-docking 
 
-#
 # prankweb executor-docking
 WORKDIR /opt/executor-docking
 COPY --chown=user:user ./executor-docking/requirements.txt ./
@@ -45,7 +44,7 @@ RUN chmod a+x ./bin/lepro_linux_x86
 ENV PATH="${PATH}:/opt/executor-docking/bin"
 
 # install meeko and other python packages
-RUN pip3 install -U meeko numpy scipy rdkit pandas
+RUN pip3 install -r requirements-docking.txt
 
 # install adfr
 # inspired by https://github.com/coleygroup/pyscreener
diff --git a/executor-docking/requirements-docking.txt b/executor-docking/requirements-docking.txt
new file mode 100644
index 00000000..9dc40516
--- /dev/null
+++ b/executor-docking/requirements-docking.txt
@@ -0,0 +1,11 @@
+six==1.16.0
+tzdata==2023.3
+numpy==1.26.1
+scipy==1.11.3
+Pillow==10.1.0
+rdkit==2023.3.3
+pandas==2.1.1
+python-dateutil==2.8.2
+celery==5.3.4
+pytz==2023.3.post1
+meeko==0.5.0
diff --git a/executor-docking/requirements.txt b/executor-docking/requirements.txt
index f80062c8..688fd88e 100644
--- a/executor-docking/requirements.txt
+++ b/executor-docking/requirements.txt
@@ -1,3 +1,3 @@
-celery==5.2.1
-requests==2.24.0
-eventlet==0.33.0
+requests==2.31.0
+eventlet==0.33.3
+celery==5.3.4
diff --git a/executor-docking/run_docking.py b/executor-docking/run_docking.py
index 9353fb94..d0b860ac 100644
--- a/executor-docking/run_docking.py
+++ b/executor-docking/run_docking.py
@@ -9,6 +9,7 @@
 import rdkit
 import meeko
 
+
 """
 This method will prepare the ligand from the SMILES string for docking and writes the PDBQT result to the given file.
 """
@@ -22,8 +23,14 @@ def prepare_ligand(inputFile: str, ligandFile: str):
     rdkit.Chem.AllChem.EmbedMolecule(protonated_lig,randomSeed=0xf00d,useRandomCoords=True)
 
     meeko_prep = meeko.MoleculePreparation()
-    meeko_prep.prepare(protonated_lig)
-    lig_pdbqt = meeko_prep.write_pdbqt_string()
+    mol_setups = meeko_prep.prepare(protonated_lig)
+    lig_pdbqt = ""
+    for setup in mol_setups:
+        pdbqt_string, is_ok, error_msg = meeko.PDBQTWriterLegacy.write_string(setup)
+        if is_ok:
+            lig_pdbqt += pdbqt_string
+
+    #lig_pdbqt = meeko_prep.write_pdbqt_string()
 
     with open(ligandFile, "w") as f:
         f.write(lig_pdbqt)
diff --git a/executor-p2rank/Dockerfile b/executor-p2rank/Dockerfile
index a67a9a7d..e3d9b25e 100644
--- a/executor-p2rank/Dockerfile
+++ b/executor-p2rank/Dockerfile
@@ -2,10 +2,10 @@
 # java-tools
 #
 
-FROM debian:bookworm-20211115 as java-tools
+FROM debian:bookworm-20231009 as java-tools
 
 RUN apt-get update \
- && apt-get -y --no-install-recommends install openjdk-17-jdk
+  && apt-get -y --no-install-recommends install openjdk-17-jdk
 
 WORKDIR /opt/java-tools
 COPY ./java-tools ./
@@ -21,7 +21,7 @@ RUN chmod +x ./gradlew && ./gradlew installDist \
 # * /opt/alignment-based-conservation-dependencies
 #
 
-FROM debian:bookworm-20211115 as alignment-based-conservation
+FROM debian:bookworm-20231009 as alignment-based-conservation
 
 RUN apt-get update \
   && apt-get -y --no-install-recommends install \
@@ -67,7 +67,7 @@ RUN chmod a+x /opt/alignment-based-conservation/conservation_alignment_based.py
 # * /opt/hmm-based-conservation-dependencies
 #
 
-FROM debian:bookworm-20211115 as hmm-based-conservation
+FROM debian:bookworm-20231009 as hmm-based-conservation
 
 RUN apt-get update \
   && apt-get -y --no-install-recommends install \
@@ -96,7 +96,7 @@ RUN chmod a+x /opt/hmm-based-conservation/conservation_hmm_based.py \
 # executor-p2rank
 #
 
-FROM debian:bookworm-20211115
+FROM debian:bookworm-20231009
 
 ARG UID=5988
 ARG GID=5988
diff --git a/executor-p2rank/requirements.txt b/executor-p2rank/requirements.txt
index f80062c8..163f1c5b 100644
--- a/executor-p2rank/requirements.txt
+++ b/executor-p2rank/requirements.txt
@@ -1,3 +1,3 @@
-celery==5.2.1
-requests==2.24.0
-eventlet==0.33.0
+celery==5.3.4
+requests==2.31.0
+eventlet==0.33.3
diff --git a/flower/Dockerfile b/flower/Dockerfile
index 346997dc..83faa6dd 100644
--- a/flower/Dockerfile
+++ b/flower/Dockerfile
@@ -1,16 +1,16 @@
-FROM debian:bookworm-20211115
+FROM debian:bookworm-20231009
 
 ARG UID
 ARG GID
 
 RUN apt-get update \
- && apt-get -y --no-install-recommends install \
- curl python3 python3-pip vim wget
+    && apt-get -y --no-install-recommends install \
+    curl python3 python3-pip vim wget
 
 RUN addgroup --gid ${GID} user \
- && useradd --uid ${UID} --gid ${GID} user
+    && useradd --uid ${UID} --gid ${GID} user
 
-RUN mkdir /opt/flower && chown user:user /opt/flower \
+RUN mkdir /opt/flower && chown user:user /opt/flower
 
 WORKDIR /opt/flower
 COPY --chown=user:user ./web-server/requirements.txt ./
diff --git a/flower/requirements.txt b/flower/requirements.txt
index 2f166cd2..4c39f5e6 100644
--- a/flower/requirements.txt
+++ b/flower/requirements.txt
@@ -1,3 +1,3 @@
 flask==3.0.0
-celery==5.2.1
-gunicorn==20.1.0
+celery==5.3.4
+gunicorn==21.2.0
diff --git a/gateway/Dockerfile b/gateway/Dockerfile
index 430c896a..0fdbe7a1 100644
--- a/gateway/Dockerfile
+++ b/gateway/Dockerfile
@@ -1,7 +1,7 @@
 #
 # Build web-application.
 #
-FROM node:19.7-bullseye AS frontend
+FROM node:20.8-bullseye AS frontend
 
 ARG GOOGLE_ANALYTICS
 
@@ -21,7 +21,7 @@ RUN npm run build
 #
 # Prepare passwords.
 #
-FROM debian:bookworm-20211115 as htpasswd
+FROM debian:bookworm-20231009 as htpasswd
 
 RUN apt-get update && apt-get -y install apache2-utils
 
@@ -35,7 +35,7 @@ RUN htpasswd -b -c /opt/htpasswd/.htpasswd ${WEB_SERVICE_USER} ${WEB_SERVICE_PAS
 #
 #
 #
-FROM nginx:1.21.1
+FROM nginx:1.25.2
 
 RUN rm /etc/nginx/conf.d/default.conf
 
diff --git a/grafana/Dockerfile b/grafana/Dockerfile
index c36edadf..68570526 100644
--- a/grafana/Dockerfile
+++ b/grafana/Dockerfile
@@ -1,4 +1,4 @@
-FROM grafana/grafana:8.3.0-ubuntu
+FROM grafana/grafana:10.1.5-ubuntu
 
 COPY ./grafana/grafana.ini /etc/grafana/grafana.ini
 # COPY ./grafana/provisioning /etc/grafana/provisioning
diff --git a/monitor/Dockerfile b/monitor/Dockerfile
index f200dfc9..bb3d7ea4 100644
--- a/monitor/Dockerfile
+++ b/monitor/Dockerfile
@@ -1,4 +1,4 @@
-FROM node:12
+FROM node:20.8-bullseye
 
 WORKDIR /opt/p2rank-monitor
 
diff --git a/monitor/package-lock.json b/monitor/package-lock.json
index d947f876..cd4f09d2 100644
--- a/monitor/package-lock.json
+++ b/monitor/package-lock.json
@@ -1,922 +1,892 @@
 {
   "name": "p2rank-monitoring",
+  "lockfileVersion": 3,
   "requires": true,
-  "lockfileVersion": 1,
-  "dependencies": {
-    "@dabh/diagnostics": {
+  "packages": {
+    "": {
+      "name": "p2rank-monitoring",
+      "license": "MIT",
+      "dependencies": {
+        "express": "^4.18.2",
+        "winston": "^3.11.0",
+        "yaml": "^2.3.3"
+      }
+    },
+    "node_modules/@colors/colors": {
+      "version": "1.6.0",
+      "resolved": "https://registry.npmjs.org/@colors/colors/-/colors-1.6.0.tgz",
+      "integrity": "sha512-Ir+AOibqzrIsL6ajt3Rz3LskB7OiMVHqltZmspbW/TJuTVuyOMirVqAkjfY6JISiLHgyNqicAC8AyHHGzNd/dA==",
+      "engines": {
+        "node": ">=0.1.90"
+      }
+    },
+    "node_modules/@dabh/diagnostics": {
       "version": "2.0.2",
       "resolved": "https://registry.npmjs.org/@dabh/diagnostics/-/diagnostics-2.0.2.tgz",
       "integrity": "sha512-+A1YivoVDNNVCdfozHSR8v/jyuuLTMXwjWuxPFlFlUapXoGc+Gj9mDlTDDfrwl7rXCl2tNZ0kE8sIBO6YOn96Q==",
-      "requires": {
+      "dependencies": {
         "colorspace": "1.1.x",
         "enabled": "2.0.x",
         "kuler": "^2.0.0"
       }
     },
-    "accepts": {
-      "version": "1.3.7",
-      "resolved": "https://registry.npmjs.org/accepts/-/accepts-1.3.7.tgz",
-      "integrity": "sha512-Il80Qs2WjYlJIBNzNkK6KYqlVMTbZLXgHx2oT0pU/fjRHyEp+PEfEPY0R3WCwAGVOtauxh1hOxNgIf5bv7dQpA==",
-      "requires": {
-        "mime-types": "~2.1.24",
-        "negotiator": "0.6.2"
-      }
+    "node_modules/@types/triple-beam": {
+      "version": "1.3.4",
+      "resolved": "https://registry.npmjs.org/@types/triple-beam/-/triple-beam-1.3.4.tgz",
+      "integrity": "sha512-HlJjF3wxV4R2VQkFpKe0YqJLilYNgtRtsqqZtby7RkVsSs+i+vbyzjtUwpFEdUCKcrGzCiEJE7F/0mKjh0sunA=="
     },
-    "ajv": {
-      "version": "6.12.5",
-      "resolved": "https://registry.npmjs.org/ajv/-/ajv-6.12.5.tgz",
-      "integrity": "sha512-lRF8RORchjpKG50/WFf8xmg7sgCLFiYNNnqdKflk63whMQcWR5ngGjiSXkL9bjxy6B2npOK2HSMN49jEBMSkag==",
-      "requires": {
-        "fast-deep-equal": "^3.1.1",
-        "fast-json-stable-stringify": "^2.0.0",
-        "json-schema-traverse": "^0.4.1",
-        "uri-js": "^4.2.2"
+    "node_modules/accepts": {
+      "version": "1.3.8",
+      "resolved": "https://registry.npmjs.org/accepts/-/accepts-1.3.8.tgz",
+      "integrity": "sha512-PYAthTa2m2VKxuvSD3DPC/Gy+U+sOA1LAuT8mkmRuvw+NACSaeXEQ+NHcVF7rONl6qcaxV3Uuemwawk+7+SJLw==",
+      "dependencies": {
+        "mime-types": "~2.1.34",
+        "negotiator": "0.6.3"
+      },
+      "engines": {
+        "node": ">= 0.6"
       }
     },
-    "array-flatten": {
+    "node_modules/array-flatten": {
       "version": "1.1.1",
       "resolved": "https://registry.npmjs.org/array-flatten/-/array-flatten-1.1.1.tgz",
       "integrity": "sha1-ml9pkFGx5wczKPKgCJaLZOopVdI="
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-    "asn1": {
-      "version": "0.2.4",
-      "resolved": "https://registry.npmjs.org/asn1/-/asn1-0.2.4.tgz",
-      "integrity": "sha512-jxwzQpLQjSmWXgwaCZE9Nz+glAG01yF1QnWgbhGwHI5A6FRIEY6IVqtHhIepHqI7/kyEyQEagBC5mBEFlIYvdg==",
-      "requires": {
-        "safer-buffer": "~2.1.0"
-      }
+    "node_modules/async": {
+      "version": "3.2.4",
+      "resolved": "https://registry.npmjs.org/async/-/async-3.2.4.tgz",
+      "integrity": "sha512-iAB+JbDEGXhyIUavoDl9WP/Jj106Kz9DEn1DPgYw5ruDn0e3Wgi3sKFm55sASdGBNOQB8F59d9qQ7deqrHA8wQ=="
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-    "assert-plus": {
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-      "resolved": "https://registry.npmjs.org/assert-plus/-/assert-plus-1.0.0.tgz",
-      "integrity": "sha1-8S4PPF13sLHN2RRpQuTpbB5N1SU="
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-      "resolved": "https://registry.npmjs.org/asynckit/-/asynckit-0.4.0.tgz",
-      "integrity": "sha1-x57Zf380y48robyXkLzDZkdLS3k="
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-      "integrity": "sha1-tG6JCTSpWR8tL2+G1+ap8bP+dqg="
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-        "bytes": "3.1.0",
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+      "resolved": "https://registry.npmjs.org/body-parser/-/body-parser-1.20.1.tgz",
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         "content-type": "~1.0.4",
         "debug": "2.6.9",
-        "depd": "~1.1.2",
-        "http-errors": "1.7.2",
+        "depd": "2.0.0",
+        "destroy": "1.2.0",
+        "http-errors": "2.0.0",
         "iconv-lite": "0.4.24",
-        "on-finished": "~2.3.0",
-        "qs": "6.7.0",
-        "raw-body": "2.4.0",
-        "type-is": "~1.6.17"
+        "on-finished": "2.4.1",
+        "qs": "6.11.0",
+        "raw-body": "2.5.1",
+        "type-is": "~1.6.18",
+        "unpipe": "1.0.0"
+      },
+      "engines": {
+        "node": ">= 0.8",
+        "npm": "1.2.8000 || >= 1.4.16"
       }
     },
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-      "version": "3.1.0",
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+      "resolved": "https://registry.npmjs.org/bytes/-/bytes-3.1.2.tgz",
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+      }
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-      "resolved": "https://registry.npmjs.org/caseless/-/caseless-0.12.0.tgz",
-      "integrity": "sha1-G2gcIf+EAzyCZUMJBolCDRhxUdw="
+    "node_modules/call-bind": {
+      "version": "1.0.5",
+      "resolved": "https://registry.npmjs.org/call-bind/-/call-bind-1.0.5.tgz",
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+        "function-bind": "^1.1.2",
+        "get-intrinsic": "^1.2.1",
+        "set-function-length": "^1.1.1"
+      },
+      "funding": {
+        "url": "https://github.com/sponsors/ljharb"
+      }
     },
-    "color": {
+    "node_modules/color": {
       "version": "3.0.0",
       "resolved": "https://registry.npmjs.org/color/-/color-3.0.0.tgz",
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         "color-convert": "^1.9.1",
         "color-string": "^1.5.2"
       }
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-    "colorspace": {
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       "version": "1.1.2",
       "resolved": "https://registry.npmjs.org/colorspace/-/colorspace-1.1.2.tgz",
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         "color": "3.0.x",
         "text-hex": "1.0.x"
       }
     },
-    "combined-stream": {
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-        "delayed-stream": "~1.0.0"
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+      "resolved": "https://registry.npmjs.org/content-disposition/-/content-disposition-0.5.4.tgz",
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+      },
+      "engines": {
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-    "content-disposition": {
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+      "engines": {
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       }
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-    "content-type": {
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+        "node": ">= 0.6"
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-    "cookie-signature": {
+    "node_modules/cookie-signature": {
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-            "isarray": "~1.0.0",
-            "process-nextick-args": "~2.0.0",
-            "safe-buffer": "~5.1.1",
-            "string_decoder": "~1.1.1",
-            "util-deprecate": "~1.0.1"
-          }
-        },
-        "string_decoder": {
-          "version": "1.1.1",
-          "resolved": "https://registry.npmjs.org/string_decoder/-/string_decoder-1.1.1.tgz",
-          "integrity": "sha512-n/ShnvDi6FHbbVfviro+WojiFzv+s8MPMHBczVePfUpDJLwoLT0ht1l4YwBCbi8pJAveEEdnkHyPyTP/mzRfwg==",
-          "requires": {
-            "safe-buffer": "~5.1.0"
-          }
-        }
+        "logform": "^2.3.2",
+        "readable-stream": "^3.6.0",
+        "triple-beam": "^1.3.0"
+      },
+      "engines": {
+        "node": ">= 12.0.0"
       }
     },
-    "yaml": {
-      "version": "1.10.0",
-      "resolved": "https://registry.npmjs.org/yaml/-/yaml-1.10.0.tgz",
-      "integrity": "sha512-yr2icI4glYaNG+KWONODapy2/jDdMSDnrONSjblABjD9B4Z5LgiircSt8m8sRZFNi08kG9Sm0uSHtEmP3zaEGg=="
+    "node_modules/yaml": {
+      "version": "2.3.3",
+      "resolved": "https://registry.npmjs.org/yaml/-/yaml-2.3.3.tgz",
+      "integrity": "sha512-zw0VAJxgeZ6+++/su5AFoqBbZbrEakwu+X0M5HmcwUiBL7AzcuPKjj5we4xfQLp78LkEMpD0cOnUhmgOVy3KdQ==",
+      "engines": {
+        "node": ">= 14"
+      }
     }
   }
 }
diff --git a/monitor/package.json b/monitor/package.json
index 677bf7a9..288154ad 100644
--- a/monitor/package.json
+++ b/monitor/package.json
@@ -7,9 +7,8 @@
     "start": "node ./server/server.js"
   },
   "dependencies": {
-    "express": "^4.17.1",
-    "request": "^2.88.2",
-    "winston": "^3.2.1",
-    "yaml": "^1.9.2"
+    "express": "^4.18.2",
+    "winston": "^3.11.0",
+    "yaml": "^2.3.3"
   }
 }
diff --git a/monitor/server/server.js b/monitor/server/server.js
index 6ea8dd1d..83e5664e 100644
--- a/monitor/server/server.js
+++ b/monitor/server/server.js
@@ -1,6 +1,5 @@
 const express = require("express");
 const logger = require("./logging");
-const request = require("request");
 
 (function main() {
   const app = express();
@@ -8,44 +7,48 @@ const request = require("request");
   start(app);
 })();
 
-function initializeApi(app) {
+async function initializeApi(app) {
   const ga = process.env.GOOGLE_ANALYTICS;
   if (ga === undefined) {
-    logger.info("No Google Analytics account provided.")
+    logger.info("No Google Analytics account provided.");
   } else {
     app.use("/api/v1/view", createOnView(ga));
   }
 }
 
 function createOnView(ga) {
-  const url = "https://www.google-analytics.com/collect?"
-    + "v=1&t=event&tid=" + ga + "&cid=0&ec=pdbe-kb&ea=view"
-
-  const options = {
-    "url": url,
-    "headers": {
-      "User-Agent": "request",
-    },
-  };
+  return async (req, res) => {
+    const url = "https://www.google-analytics.com/collect?" +
+      `v=1&t=event&tid=${ga}&cid=0&ec=pdbe-kb&ea=view`;
+
+    const options = {
+      method: "GET",
+      headers: {
+        "User-Agent": "request",
+      },
+    };
 
-  return (req, res) => {
-    request(options, (error, response) => {
-      if (error && response.statusCode !== 200) {
-        logger.error("Can't report view.")
+    try {
+      const response = await fetch(url, options);
+
+      if (!response.ok) {
+        logger.error("Can't report view.");
       }
-    });
+    } catch (error) {
+      logger.error("Error while reporting view:", error);
+    }
+
     // Do not wait for our request to finish.
-    res.status(200);
-    res.send();
-  }
+    res.sendStatus(200);
+  };
 }
 
 function start(app) {
   const port = 8021;
   app.listen(port, function onStart(error) {
     if (error) {
-      logger.error("Can't start server.", {"error": error});
+      logger.error("Can't start server.", { "error": error });
     }
-    logger.info("Server has been started.", {"port": port});
+    logger.info("Server has been started.", { "port": port });
   });
 }
diff --git a/prometheus/Dockerfile b/prometheus/Dockerfile
index fea3b99f..40a45227 100644
--- a/prometheus/Dockerfile
+++ b/prometheus/Dockerfile
@@ -1,4 +1,4 @@
-FROM prom/prometheus:v2.38.0
+FROM prom/prometheus:v2.47.2
 
 COPY ./prometheus/prometheus.yml /etc/prometheus/
 
diff --git a/rabbitmq/Dockerfile b/rabbitmq/Dockerfile
index b3142bed..6da3fc82 100644
--- a/rabbitmq/Dockerfile
+++ b/rabbitmq/Dockerfile
@@ -1,3 +1,3 @@
-FROM rabbitmq:3.9.11-management
+FROM rabbitmq:3.12.7-management
 
 COPY --chown=rabbitmq:rabbitmq ./rabbitmq/rabbitmq/ /etc/rabbitmq/
diff --git a/synchronization/requirements.txt b/synchronization/requirements.txt
index c8c2e3b2..a684befe 100644
--- a/synchronization/requirements.txt
+++ b/synchronization/requirements.txt
@@ -1,2 +1,2 @@
-jsonschema==4.2.1
-requests==2.24.0
+jsonschema==4.19.1
+requests==2.31.0
diff --git a/web-server/Dockerfile b/web-server/Dockerfile
index 0a435208..821b2fe8 100644
--- a/web-server/Dockerfile
+++ b/web-server/Dockerfile
@@ -1,4 +1,4 @@
-FROM debian:bookworm-20211115
+FROM debian:bookworm-20231009
 
 ARG UID=5988
 ARG GID=5988
diff --git a/web-server/requirements.txt b/web-server/requirements.txt
index 2f166cd2..4c39f5e6 100644
--- a/web-server/requirements.txt
+++ b/web-server/requirements.txt
@@ -1,3 +1,3 @@
 flask==3.0.0
-celery==5.2.1
-gunicorn==20.1.0
+celery==5.3.4
+gunicorn==21.2.0

From 66983c8f4164dd2582846288c009b1bee0d07ca4 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 22 Oct 2023 12:55:47 +0200
Subject: [PATCH 138/154] Fix Celery warnings

---
 executor-docking/celery_docking.py | 4 +++-
 executor-p2rank/celery_p2rank.py   | 4 +++-
 2 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/executor-docking/celery_docking.py b/executor-docking/celery_docking.py
index 6ec48422..c6f4617a 100644
--- a/executor-docking/celery_docking.py
+++ b/executor-docking/celery_docking.py
@@ -7,7 +7,8 @@
 
 if "CELERY_BROKER_URL" in os.environ:
     prankweb.conf.update({
-        "broker_url": os.environ["CELERY_BROKER_URL"]
+        "broker_url": os.environ["CELERY_BROKER_URL"],
+        "broker_connection_retry_on_startup": True,
     })
 elif "CELERY_BROKER_PATH" in os.environ:
     folder = os.environ["CELERY_BROKER_PATH"]
@@ -18,6 +19,7 @@
             "data_folder_out": folder + "/queue/",
             "data_folder_processed": folder + "/processed/"
         },
+        "broker_connection_retry_on_startup": True,
     })
 
 # TODO: uncomment this later
diff --git a/executor-p2rank/celery_p2rank.py b/executor-p2rank/celery_p2rank.py
index 2a3959e3..9d3d3d97 100644
--- a/executor-p2rank/celery_p2rank.py
+++ b/executor-p2rank/celery_p2rank.py
@@ -11,7 +11,8 @@
 
 if "CELERY_BROKER_URL" in os.environ:
     prankweb.conf.update({
-        "broker_url": os.environ["CELERY_BROKER_URL"]
+        "broker_url": os.environ["CELERY_BROKER_URL"],
+        "broker_connection_retry_on_startup": True,
     })
 elif "CELERY_BROKER_PATH" in os.environ:
     folder = os.environ["CELERY_BROKER_PATH"]
@@ -22,6 +23,7 @@
             "data_folder_out": folder + "/queue/",
             "data_folder_processed": folder + "/processed/"
         },
+        "broker_connection_retry_on_startup": True,
     })
 
 

From 9738822cb3d99c4211dafacf27e9bdb562ee23db Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 7 Nov 2023 15:56:24 +0100
Subject: [PATCH 139/154] Change docking task polling & rendering

---
 frontend/client/tasks/server-docking-task.tsx | 54 +++++++++++++++++-
 frontend/client/viewer/application.tsx        | 57 -------------------
 .../components/data-table-row-details.tsx     |  5 +-
 .../viewer/components/data-table-row.tsx      |  5 +-
 .../client/viewer/components/data-table.tsx   |  5 +-
 .../client/viewer/components/pocket-tabs.tsx  |  2 +-
 .../client/viewer/components/tasks-tab.tsx    |  2 +-
 .../client/viewer/components/tasks-table.tsx  | 23 ++++++--
 frontend/client/viewer/components/tools.ts    | 28 ++++++++-
 9 files changed, 107 insertions(+), 74 deletions(-)

diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index 5af07eb0..eb8cce3e 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -1,5 +1,5 @@
 import { PredictionInfo } from "../prankweb-api";
-import { PocketData, Point3D } from "../custom-types";
+import { PocketData, Point3D, ServerTaskInfo, ServerTaskLocalStorageData } from "../custom-types";
 
 import { getPocketAtomCoordinates } from "../viewer/molstar-visualise";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
@@ -107,7 +107,6 @@ export function dockingHash(prediction: PredictionInfo, pocket: PocketData, form
  * @returns void
 */
 export function downloadDockingResult(hash: string, fileURL: string, pocket: string) {
-    console.log(fileURL);
     // https://stackoverflow.com/questions/50694881/how-to-download-file-in-react-js
     fetch(fileURL, {
         method: 'POST',
@@ -138,3 +137,54 @@ export function downloadDockingResult(hash: string, fileURL: string, pocket: str
             link.parentNode!.removeChild(link);
         });
 }
+
+/**
+ * A method that is meant to be called periodically to check if any of the tasks has finished.
+ * @param predictionInfo Prediction info
+ * @returns null if no task has finished, otherwise the finished task
+ */
+export async function pollForDockingTask(predictionInfo: PredictionInfo) {
+    let taskStatusJSON = await fetch(`./api/v2/docking/${predictionInfo.database}/${predictionInfo.id}/tasks`, { cache: "no-store" })
+        .then(res => res.json())
+        .catch(err => {
+            return;
+        }); //we could handle the error, but we do not care if the poll fails sometimes
+
+    if (taskStatusJSON) {
+        //look into the local storage and check if there are any updates
+        let savedTasks = localStorage.getItem(`${predictionInfo.id}_serverTasks`);
+        if (!savedTasks) savedTasks = "[]";
+        const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
+        tasks.forEach(async (task: ServerTaskLocalStorageData, i: number) => {
+            if (task.status === "successful" || task.status === "failed") return;
+
+            const individualTask: ServerTaskInfo = taskStatusJSON["tasks"].find((t: ServerTaskInfo) => t.initialData.hash === task.params[0] && t.initialData.pocket === task.pocket.toString());
+            if (individualTask) {
+                if (individualTask.status !== task.status) {
+                    //update the status
+                    tasks[i].status = individualTask.status;
+
+                    //download the computed data
+                    if (individualTask.status === "successful") {
+                        const data = await fetch(`./api/v2/docking/${predictionInfo.database}/${predictionInfo.id}/public/result.json`, {
+                            method: 'POST',
+                            headers: {
+                                'Accept': 'application/json',
+                                'Content-Type': 'application/json'
+                            },
+                            body: JSON.stringify({
+                                "hash": task.params[0],
+                                "pocket": task.pocket,
+                            })
+                        }).then(res => res.json()).catch(err => console.log(err));
+                        tasks[i].responseData = data;
+                    }
+
+                    //save the updated tasks
+                    localStorage.setItem(`${predictionInfo.id}_serverTasks`, JSON.stringify(tasks));
+                }
+            }
+        });
+    }
+    return localStorage.getItem(`${predictionInfo.id}_serverTasks`);
+}
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index a0dd027d..6c7a3c98 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -97,7 +97,6 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
 
     componentDidMount() {
         this.loadData();
-        this.getDockingTaskList();
     }
 
     /**
@@ -237,62 +236,6 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
         //currently the residues are not de-selected on mouse out, could be potentially changed in the future
     }
 
-    /**
-     * Polls the server for the status of the docking tasks.
-     */
-    async getDockingTaskList() {
-        //this applies to the docking task only, may fetch multiple backend tasks in the future
-        let taskStatusJSON = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/tasks`, { cache: "no-store" })
-            .then(res => res.json())
-            .catch(err => {
-                return;
-            }); //we could handle the error, but we do not care if the poll fails sometimes
-
-        if (taskStatusJSON) {
-            //look into the local storage and check if there are any updates
-            let savedTasks = localStorage.getItem(`${this.props.predictionInfo.id}_serverTasks`);
-            if (!savedTasks) savedTasks = "[]";
-            const tasks: ServerTaskLocalStorageData[] = JSON.parse(savedTasks);
-            tasks.forEach(async (task: ServerTaskLocalStorageData, i: number) => {
-                if (task.status === "successful" || task.status === "failed") return;
-
-                const individualTask: ServerTaskInfo = taskStatusJSON["tasks"].find((t: ServerTaskInfo) => t.initialData.hash === task.params[0]);
-                if (individualTask) {
-                    if (individualTask.status !== task.status) {
-                        //update the status
-                        tasks[i].status = individualTask.status;
-
-                        //download the computed data
-                        if (individualTask.status === "successful") {
-                            const data = await fetch(`./api/v2/docking/${this.props.predictionInfo.database}/${this.props.predictionInfo.id}/public/result.json`, {
-                                method: 'POST',
-                                headers: {
-                                    'Accept': 'application/json',
-                                    'Content-Type': 'application/json'
-                                },
-                                body: JSON.stringify({
-                                    "hash": task.params[0],
-                                    "pocket": task.pocket,
-                                })
-                            }).then(res => res.json()).catch(err => console.log(err));
-                            tasks[i].responseData = data;
-                        }
-
-                        //save the updated tasks
-                        localStorage.setItem(`${this.props.predictionInfo.id}_serverTasks`, JSON.stringify(tasks));
-
-                        //and trigger re-render
-                        this.setState(prevState => ({
-                            numUpdated: prevState.numUpdated + 1
-                        }));
-                    }
-                }
-            });
-        }
-        //poll again after 7 seconds
-        setTimeout(() => this.getDockingTaskList(), 7000);
-    }
-
     changeTab(num: number, pocketIndex?: number) {
         this.setState({ tabIndex: num, numUpdated: this.state.numUpdated + 1 });
         if (pocketIndex !== undefined) {
diff --git a/frontend/client/viewer/components/data-table-row-details.tsx b/frontend/client/viewer/components/data-table-row-details.tsx
index b2ff2d60..b57ecf1b 100644
--- a/frontend/client/viewer/components/data-table-row-details.tsx
+++ b/frontend/client/viewer/components/data-table-row-details.tsx
@@ -5,8 +5,9 @@ import TableRow from '@mui/material/TableRow';
 import { Button, Paper, TableBody } from '@mui/material';
 import { PocketData } from "../../custom-types";
 import { TasksTable } from "./tasks-table";
+import { PredictionInfo } from "../../prankweb-api";
 
-export default function DataTableRowDetails(props: { pocket: PocketData; setTab: (tab: number, initialPocket?: number) => void, structureId: string; }) {
+export default function DataTableRowDetails(props: { pocket: PocketData; setTab: (tab: number, initialPocket?: number) => void, predictionInfo: PredictionInfo; }) {
     const pocket = props.pocket;
 
     const handleCreateTask = () => {
@@ -65,7 +66,7 @@ export default function DataTableRowDetails(props: { pocket: PocketData; setTab:
             &nbsp;
             <Paper>
                 {/*<span style={{ padding: 10, paddingTop: 15, fontSize: "1.25rem", display: "block" }}>Tasks for pocket {pocket.rank}</span>*/}
-                <TasksTable pocket={props.pocket} structureId={props.structureId} />
+                <TasksTable pocket={props.pocket} predictionInfo={props.predictionInfo} />
                 <Button variant="outlined" onClick={handleCreateTask} style={{ margin: 10 }}>Create task</Button>
             </Paper>
         </div>
diff --git a/frontend/client/viewer/components/data-table-row.tsx b/frontend/client/viewer/components/data-table-row.tsx
index a5d7b7c5..6cb96d2f 100644
--- a/frontend/client/viewer/components/data-table-row.tsx
+++ b/frontend/client/viewer/components/data-table-row.tsx
@@ -12,6 +12,7 @@ import "./data-table.css";
 import { PocketData } from '../../custom-types';
 import { calculateColorWithAlpha } from './tools';
 import DataTableRowDetails from "./data-table-row-details";
+import { PredictionInfo } from "../../prankweb-api";
 
 export default class DataTableRow extends React.Component<{
     pocket: PocketData,
@@ -23,7 +24,7 @@ export default class DataTableRow extends React.Component<{
     focusPocket: (index: number) => void,
     highlightPocket: (index: number, isHighlighted: boolean) => void,
     setTab: (tab: number, initialPocket?: number) => void,
-    structureId: string,
+    predictionInfo: PredictionInfo,
     headCellsLength: number;
 }, {
     open: boolean,
@@ -140,7 +141,7 @@ export default class DataTableRow extends React.Component<{
                     <TableCell style={{ paddingBottom: 0, paddingTop: 0 }} colSpan={this.props.headCellsLength + 1}>
                         <Collapse in={this.state.open} timeout="auto" unmountOnExit>
                             <Box sx={{ margin: 1 }}>
-                                <DataTableRowDetails pocket={pocket} setTab={this.props.setTab} structureId={this.props.structureId} />
+                                <DataTableRowDetails pocket={pocket} setTab={this.props.setTab} predictionInfo={this.props.predictionInfo} />
                             </Box>
                         </Collapse>
                     </TableCell>
diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 97613b19..6969b05f 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -18,6 +18,7 @@ import DataTableRow from './data-table-row';
 
 import { getComparator, Order } from './tools';
 import { PocketData } from '../../custom-types';
+import { PredictionInfo } from "../../prankweb-api";
 
 interface HeadCell {
     id: keyof PocketData | null;
@@ -147,7 +148,7 @@ export default function EnhancedTable(props: {
     highlightPocket: (index: number, isHighlighted: boolean) => void,
     setTab: (tab: number, initialPocket?: number) => void,
     toggleAllPockets: (visible: boolean) => void,
-    structureId: string;
+    predictionInfo: PredictionInfo;
 }) {
     const [order, setOrder] = React.useState<Order>('asc');
     const [orderBy, setOrderBy] = React.useState<keyof PocketData>('rank');
@@ -218,7 +219,7 @@ export default function EnhancedTable(props: {
                             {visibleRows.map((row, index) => (
                                 <DataTableRow key={row.name + "_row"} pocket={row} emptyRows={emptyRows} hasConservation={hasConservation} hasAlphaFold={hasAlphaFold}
                                     setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket} focusPocket={props.focusPocket}
-                                    highlightPocket={props.highlightPocket} setTab={props.setTab} structureId={props.structureId} headCellsLength={headCells.length} />
+                                    highlightPocket={props.highlightPocket} setTab={props.setTab} predictionInfo={props.predictionInfo} headCellsLength={headCells.length} />
                             ))}
                             {emptyRows > 0 && (
                                 <TableRow
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index 14c2679b..1e838b22 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -48,7 +48,7 @@ export default function BasicTabs(props: {
             <CustomTabPanel value={props.tab} index={0}>
                 <EnhancedTable pockets={props.pockets} setPocketVisibility={props.setPocketVisibility} showOnlyPocket={props.showOnlyPocket}
                     focusPocket={props.focusPocket} highlightPocket={props.highlightPocket} setTab={props.setTab}
-                    toggleAllPockets={props.toggleAllPockets} structureId={props.predictionInfo.id} />
+                    toggleAllPockets={props.toggleAllPockets} predictionInfo={props.predictionInfo} />
             </CustomTabPanel>
             <CustomTabPanel value={props.tab} index={1}>
                 <PredictionInfoTab predictionInfo={props.predictionInfo} />
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 77858d82..1ecc52bc 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -208,7 +208,7 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
             &nbsp;
             <Paper>
                 <Typography variant="h6" style={{ padding: 10 }}>Finished tasks</Typography>
-                <TasksTable pocket={null} structureId={props.predictionInfo.id} />
+                <TasksTable pocket={null} predictionInfo={props.predictionInfo} />
             </Paper>
         </div>
     );
diff --git a/frontend/client/viewer/components/tasks-table.tsx b/frontend/client/viewer/components/tasks-table.tsx
index d8c82a3d..3c9aac1f 100644
--- a/frontend/client/viewer/components/tasks-table.tsx
+++ b/frontend/client/viewer/components/tasks-table.tsx
@@ -8,11 +8,13 @@ import TableRow from '@mui/material/TableRow';
 import TableSortLabel from '@mui/material/TableSortLabel';
 import Tooltip from '@mui/material/Tooltip';
 import { visuallyHidden } from '@mui/utils';
+import { useInterval } from "./tools";
 
 import { PocketData } from "../../custom-types";
 import { ClientTaskLocalStorageData, ServerTaskLocalStorageData, ServerTaskTypeDescriptors, ClientTaskTypeDescriptors, ClientTaskType, ServerTaskType } from "../../custom-types";
-import { downloadDockingResult } from "../../tasks/server-docking-task";
+import { downloadDockingResult, pollForDockingTask } from "../../tasks/server-docking-task";
 import { Order, getComparator, isInstanceOfClientTaskLocalStorageData, isInstanceOfServerTaskLocalStorageData } from "./tools";
+import { PredictionInfo } from "../../prankweb-api";
 
 interface HeadCell {
     id: keyof ClientTaskLocalStorageData | keyof ServerTaskLocalStorageData | null;
@@ -93,14 +95,14 @@ function EnhancedTableHead(props: EnhancedTableProps) {
     );
 }
 
-export function TasksTable(props: { pocket: PocketData | null, structureId: string; }) {
+export function TasksTable(props: { pocket: PocketData | null, predictionInfo: PredictionInfo; }) {
 
-    let serverTasks = localStorage.getItem(`${props.structureId}_serverTasks`);
+    let serverTasks = localStorage.getItem(`${props.predictionInfo.id}_serverTasks`);
     if (!serverTasks) serverTasks = "[]";
     let serverTasksParsed: ServerTaskLocalStorageData[] = JSON.parse(serverTasks);
     if (props.pocket !== null) serverTasksParsed = serverTasksParsed.filter((task: ServerTaskLocalStorageData) => task.pocket === Number(props.pocket!.rank));
 
-    let clientTasks = localStorage.getItem(`${props.structureId}_clientTasks`);
+    let clientTasks = localStorage.getItem(`${props.predictionInfo.id}_clientTasks`);
     if (!clientTasks) clientTasks = "[]";
     let clientTasksParsed: ClientTaskLocalStorageData[] = JSON.parse(clientTasks);
     if (props.pocket !== null) clientTasksParsed = clientTasksParsed.filter((task: ClientTaskLocalStorageData) => task.pocket === Number(props.pocket!.rank));
@@ -130,6 +132,7 @@ export function TasksTable(props: { pocket: PocketData | null, structureId: stri
 
     const [order, setOrder] = React.useState<Order>('asc');
     const [orderBy, setOrderBy] = React.useState<keyof ClientTaskLocalStorageData | keyof ServerTaskLocalStorageData>('name');
+    const [numRenders, setRender] = React.useState<number>(0);
 
     const handleRequestSort = (
         event: React.MouseEvent<unknown>,
@@ -147,6 +150,16 @@ export function TasksTable(props: { pocket: PocketData | null, structureId: stri
         [order, orderBy, clientTasksParsed, serverTasksParsed],
     );
 
+
+    // start polling for server tasks
+    const pollDocking = async () => {
+        const tasksChanged = await pollForDockingTask(props.predictionInfo);
+        if (serverTasks !== tasksChanged) {
+            setRender(numRenders + 1);
+        }
+    };
+    useInterval(pollDocking, 1000 * 7);
+
     return (
         <Table size="small">
             <EnhancedTableHead
@@ -156,8 +169,6 @@ export function TasksTable(props: { pocket: PocketData | null, structureId: stri
             />
             <TableBody>
                 {visibleRows.map((task: ClientTaskLocalStorageData | ServerTaskLocalStorageData, i: number) => {
-                    console.log(task);
-
                     if (isInstanceOfClientTaskLocalStorageData(task)) {
                         return (
                             <TableRow key={i + "_client"}>
diff --git a/frontend/client/viewer/components/tools.ts b/frontend/client/viewer/components/tools.ts
index dfb629e1..6827bf79 100644
--- a/frontend/client/viewer/components/tools.ts
+++ b/frontend/client/viewer/components/tools.ts
@@ -1,3 +1,4 @@
+import { useEffect, useRef } from 'react';
 import { ClientTaskLocalStorageData, ServerTaskLocalStorageData } from "../../custom-types";
 
 export type Order = 'asc' | 'desc';
@@ -57,4 +58,29 @@ export function calculateColorWithAlpha(alpha: number, bgColor: string) {
     const g = parseInt(color.substring(2, 4), 16); // hexToG
     const b = parseInt(color.substring(4, 6), 16); // hexToB
     return `rgba(${r},${g},${b},${alpha})`;
-}
\ No newline at end of file
+}
+
+/**
+ * Hook that calls the given callback function in the given interval.
+ * Taken from https://overreacted.io/making-setinterval-declarative-with-react-hooks/
+ * @param callback Callback function
+ * @param delay Delay in milliseconds
+ */
+export const useInterval = (callback: any, delay: number) => {
+    const savedCallback = useRef<any>();
+
+    useEffect(() => {
+        savedCallback.current = callback;
+    }, [callback]);
+
+
+    useEffect(() => {
+        function tick() {
+            savedCallback.current();
+        }
+        if (delay !== null) {
+            const id = setInterval(tick, delay);
+            return () => clearInterval(id);
+        }
+    }, [delay]);
+};
\ No newline at end of file

From 6c8b8f8ebe46f8109f2cd75312866253e6e18a36 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 11 Nov 2023 20:02:08 +0100
Subject: [PATCH 140/154] Remove outdated assets

---
 frontend/client/analyze/analyze.html        |   81 +-
 frontend/client/bootstrap.scss              |   37 -
 frontend/client/viewer/viewer.html          |   47 +-
 frontend/public/assets/css/jquery-ui.css    | 1225 -------------------
 frontend/public/assets/fonts/fontello.eot   |  Bin 49266 -> 0 bytes
 frontend/public/assets/fonts/fontello.svg   |  442 -------
 frontend/public/assets/fonts/fontello.ttf   |  Bin 49098 -> 0 bytes
 frontend/public/assets/fonts/fontello.woff  |  Bin 29392 -> 0 bytes
 frontend/public/assets/fonts/fontello.woff2 |  Bin 23890 -> 0 bytes
 frontend/public/assets/js/jquery-ui.min.js  |   13 -
 frontend/public/assets/js/jquery.min.js     |    5 -
 frontend/public/assets/js/snap.svg-min.js   |   21 -
 12 files changed, 63 insertions(+), 1808 deletions(-)
 delete mode 100644 frontend/public/assets/css/jquery-ui.css
 delete mode 100644 frontend/public/assets/fonts/fontello.eot
 delete mode 100644 frontend/public/assets/fonts/fontello.svg
 delete mode 100644 frontend/public/assets/fonts/fontello.ttf
 delete mode 100644 frontend/public/assets/fonts/fontello.woff
 delete mode 100644 frontend/public/assets/fonts/fontello.woff2
 delete mode 100644 frontend/public/assets/js/jquery-ui.min.js
 delete mode 100644 frontend/public/assets/js/jquery.min.js
 delete mode 100644 frontend/public/assets/js/snap.svg-min.js

diff --git a/frontend/client/analyze/analyze.html b/frontend/client/analyze/analyze.html
index b83d68c7..0d97e6c0 100644
--- a/frontend/client/analyze/analyze.html
+++ b/frontend/client/analyze/analyze.html
@@ -1,52 +1,51 @@
 <!DOCTYPE html>
 <html lang="en">
+
 <head>
-  <link rel="stylesheet" href="./assets/css/jquery-ui.css">
-  <script type="text/javascript" src="./assets/js/jquery.min.js"></script>
-  <script type="text/javascript" src="./assets/js/jquery-ui.min.js"></script>
-  <script type="text/javascript" src="./assets/js/snap.svg-min.js"></script>
   @require("../partials/head.html")
 </head>
+
 <body>
-@require("../partials/navigation.html")
-<noscript>
-  <strong>You need to enable JavaScript to run this app.</strong>
-</noscript>
-<div id="progress" class="jumbotron display-none">
-  <div id="progress-running">
-    <div class="sk-fading-circle">
-      <div class="sk-circle1 sk-circle"></div>
-      <div class="sk-circle2 sk-circle"></div>
-      <div class="sk-circle3 sk-circle"></div>
-      <div class="sk-circle4 sk-circle"></div>
-      <div class="sk-circle5 sk-circle"></div>
-      <div class="sk-circle6 sk-circle"></div>
-      <div class="sk-circle7 sk-circle"></div>
-      <div class="sk-circle8 sk-circle"></div>
-      <div class="sk-circle9 sk-circle"></div>
-      <div class="sk-circle10 sk-circle"></div>
-      <div class="sk-circle11 sk-circle"></div>
-      <div class="sk-circle12 sk-circle"></div>
+  @require("../partials/navigation.html")
+  <noscript>
+    <strong>You need to enable JavaScript to run this app.</strong>
+  </noscript>
+  <div id="progress" class="jumbotron display-none">
+    <div id="progress-running">
+      <div class="sk-fading-circle">
+        <div class="sk-circle1 sk-circle"></div>
+        <div class="sk-circle2 sk-circle"></div>
+        <div class="sk-circle3 sk-circle"></div>
+        <div class="sk-circle4 sk-circle"></div>
+        <div class="sk-circle5 sk-circle"></div>
+        <div class="sk-circle6 sk-circle"></div>
+        <div class="sk-circle7 sk-circle"></div>
+        <div class="sk-circle8 sk-circle"></div>
+        <div class="sk-circle9 sk-circle"></div>
+        <div class="sk-circle10 sk-circle"></div>
+        <div class="sk-circle11 sk-circle"></div>
+        <div class="sk-circle12 sk-circle"></div>
+      </div>
     </div>
-  </div>
-  <div id="progress-message">
-    <p class="text-center" id="progress-message-text">
-      Getting information from the server...
-    </p>
-  </div>
-  <div id="progress-questions">
-    <p class="text-center">
-      If you have any questions, please feel to create a GitHub
-      <a href="https://github.com/cusbg/prankweb/issues/new/choose">issue</a>
-      or <a href="./about#contact-person">contact us</a>.
-    </p>
-  </div>
-  <div id="progress-stdout" class="row justify-content-center">
-    <code class="col-12 col-lg-10 col-xl-8">
+    <div id="progress-message">
+      <p class="text-center" id="progress-message-text">
+        Getting information from the server...
+      </p>
+    </div>
+    <div id="progress-questions">
+      <p class="text-center">
+        If you have any questions, please feel to create a GitHub
+        <a href="https://github.com/cusbg/prankweb/issues/new/choose">issue</a>
+        or <a href="./about#contact-person">contact us</a>.
+      </p>
+    </div>
+    <div id="progress-stdout" class="row justify-content-center">
+      <code class="col-12 col-lg-10 col-xl-8">
       <pre id="progress-stdout-text"></pre>
     </code>
+    </div>
+    @require("../partials/footer.html")
   </div>
-  @require("../partials/footer.html")
-</div>
 </body>
-</html>
+
+</html>
\ No newline at end of file
diff --git a/frontend/client/bootstrap.scss b/frontend/client/bootstrap.scss
index b98a56aa..5a17d3d8 100644
--- a/frontend/client/bootstrap.scss
+++ b/frontend/client/bootstrap.scss
@@ -1,40 +1,3 @@
-//not needed now
-/*@font-face {
-  font-family: 'Glyphicons Halflings';
-  src: url(./assets/fonts/glyphicons-halflings-regular.eot);
-  src: url(./assets/fonts/glyphicons-halflings-regular.eot?#iefix) format('embedded-opentype'),
-  url(./assets/fonts/glyphicons-halflings-regular.woff2) format('woff2'),
-  url(./assets/fonts/glyphicons-halflings-regular.woff) format('woff'),
-  url(./assets/fonts/glyphicons-halflings-regular.ttf) format('truetype'),
-  url(./assets/fonts/glyphicons-halflings-regular.svg#glyphicons_halflingsregular) format('svg')
-}*/
-
-/*!
- * Bootstrap v5.1.3 (https://getbootstrap.com/)
- * Copyright 2011-2021 The Bootstrap Authors
- * Copyright 2011-2021 Twitter, Inc.
- * Licensed under MIT (https://github.com/twbs/bootstrap/blob/main/LICENSE)
- */
-
-//// 1. Include functions first (so you can manipulate colors, SVGs, calc, etc)
-//@import "../node_modules/bootstrap/scss/functions";
-//
-//// 2. Include any default variable overrides here
-//
-//// 3. Include remainder of required Bootstrap stylesheets
-//@import "../node_modules/bootstrap/scss/variables";
-//@import "../node_modules/bootstrap/scss/mixins";
-//
-//// 4. Include any optional Bootstrap components as you like
-//@import "../node_modules/bootstrap/scss/root";
-//@import "../node_modules/bootstrap/scss/reboot";
-//@import "../node_modules/bootstrap/scss/nav";
-//@import "../node_modules/bootstrap/scss/navbar";
-//@import "../node_modules/bootstrap/scss/containers";
-//@import "../node_modules/bootstrap/scss/card";
-//
-//@import "../node_modules/bootstrap/scss/bootstrap-grid";
-
 @font-face {
   font-family: 'bootstrap-icons';
   src:
diff --git a/frontend/client/viewer/viewer.html b/frontend/client/viewer/viewer.html
index 1fadcce5..12431210 100644
--- a/frontend/client/viewer/viewer.html
+++ b/frontend/client/viewer/viewer.html
@@ -1,33 +1,32 @@
 <!DOCTYPE html>
 <html lang="en">
+
 <head>
-  <link rel="stylesheet" href="./assets/css/jquery-ui.css">
-  <script type="text/javascript" src="./assets/js/jquery.min.js"></script>
-  <script type="text/javascript" src="./assets/js/jquery-ui.min.js"></script>
-  <script type="text/javascript" src="./assets/js/snap.svg-min.js"></script>
   @require("../partials/head.html")
 </head>
+
 <body>
-@require("../partials/navigation.html")
-<noscript>
-  <strong>You need to enable JavaScript to run this app.</strong>
-</noscript>
-<div id="message">
-  <p class="text-center" id="message-text"></p>
-</div>
-<div id="analyze" class="display-none row">
-  <div id="visualization" class="col-xs-12 col-md-7 col-xl-7">
-    <div id="application-rcsb"></div>
-    <div id="application-molstar"></div>
-    <div id="visualization-toolbox"></div>
+  @require("../partials/navigation.html")
+  <noscript>
+    <strong>You need to enable JavaScript to run this app.</strong>
+  </noscript>
+  <div id="message">
+    <p class="text-center" id="message-text"></p>
   </div>
-  <div id="information" class="col-xs-12 col-md-5 col-xl-5">
-    <div id="pocket-list-aside"></div>
+  <div id="analyze" class="display-none row">
+    <div id="visualization" class="col-xs-12 col-md-7 col-xl-7">
+      <div id="application-rcsb"></div>
+      <div id="application-molstar"></div>
+      <div id="visualization-toolbox"></div>
+    </div>
+    <div id="information" class="col-xs-12 col-md-5 col-xl-5">
+      <div id="pocket-list-aside"></div>
+    </div>
+  </div>
+  <div id="pocket-list-aside-mobile" class="col-xs-12"></div>
+  <div id="footer">
+    @require("../partials/footer.html")
   </div>
-</div>
-<div id="pocket-list-aside-mobile" class="col-xs-12"></div>
-<div id="footer">
-  @require("../partials/footer.html")
-</div>
 </body>
-</html>
+
+</html>
\ No newline at end of file
diff --git a/frontend/public/assets/css/jquery-ui.css b/frontend/public/assets/css/jquery-ui.css
deleted file mode 100644
index 40922de8..00000000
--- a/frontend/public/assets/css/jquery-ui.css
+++ /dev/null
@@ -1,1225 +0,0 @@
-/*! jQuery UI - v1.11.0 - 2014-06-26
-* http://jqueryui.com
-* Includes: core.css, accordion.css, autocomplete.css, button.css, datepicker.css, dialog.css, draggable.css, menu.css, progressbar.css, resizable.css, selectable.css, selectmenu.css, slider.css, sortable.css, spinner.css, tabs.css, tooltip.css, theme.css
-* To view and modify this theme, visit http://jqueryui.com/themeroller/?ffDefault=Verdana%2CArial%2Csans-serif&fwDefault=normal&fsDefault=1.1em&cornerRadius=4px&bgColorHeader=cccccc&bgTextureHeader=highlight_soft&bgImgOpacityHeader=75&borderColorHeader=aaaaaa&fcHeader=222222&iconColorHeader=222222&bgColorContent=ffffff&bgTextureContent=flat&bgImgOpacityContent=75&borderColorContent=aaaaaa&fcContent=222222&iconColorContent=222222&bgColorDefault=e6e6e6&bgTextureDefault=glass&bgImgOpacityDefault=75&borderColorDefault=d3d3d3&fcDefault=555555&iconColorDefault=888888&bgColorHover=dadada&bgTextureHover=glass&bgImgOpacityHover=75&borderColorHover=999999&fcHover=212121&iconColorHover=454545&bgColorActive=ffffff&bgTextureActive=glass&bgImgOpacityActive=65&borderColorActive=aaaaaa&fcActive=212121&iconColorActive=454545&bgColorHighlight=fbf9ee&bgTextureHighlight=glass&bgImgOpacityHighlight=55&borderColorHighlight=fcefa1&fcHighlight=363636&iconColorHighlight=2e83ff&bgColorError=fef1ec&bgTextureError=glass&bgImgOpacityError=95&borderColorError=cd0a0a&fcError=cd0a0a&iconColorError=cd0a0a&bgColorOverlay=aaaaaa&bgTextureOverlay=flat&bgImgOpacityOverlay=0&opacityOverlay=30&bgColorShadow=aaaaaa&bgTextureShadow=flat&bgImgOpacityShadow=0&opacityShadow=30&thicknessShadow=8px&offsetTopShadow=-8px&offsetLeftShadow=-8px&cornerRadiusShadow=8px
-* Copyright 2014 jQuery Foundation and other contributors; Licensed MIT */
-
-/* Layout helpers
-----------------------------------*/
-.ui-helper-hidden {
-	display: none;
-}
-.ui-helper-hidden-accessible {
-	border: 0;
-	clip: rect(0 0 0 0);
-	height: 1px;
-	margin: -1px;
-	overflow: hidden;
-	padding: 0;
-	position: absolute;
-	width: 1px;
-}
-.ui-helper-reset {
-	margin: 0;
-	padding: 0;
-	border: 0;
-	outline: 0;
-	line-height: 1.3;
-	text-decoration: none;
-	font-size: 100%;
-	list-style: none;
-}
-.ui-helper-clearfix:before,
-.ui-helper-clearfix:after {
-	content: "";
-	display: table;
-	border-collapse: collapse;
-}
-.ui-helper-clearfix:after {
-	clear: both;
-}
-.ui-helper-clearfix {
-	min-height: 0; /* support: IE7 */
-}
-.ui-helper-zfix {
-	width: 100%;
-	height: 100%;
-	top: 0;
-	left: 0;
-	position: absolute;
-	opacity: 0;
-	filter:Alpha(Opacity=0);
-}
-
-.ui-front {
-	z-index: 100;
-}
-
-
-/* Interaction Cues
-----------------------------------*/
-.ui-state-disabled {
-	cursor: default !important;
-}
-
-
-/* Icons
-----------------------------------*/
-
-/* states and images */
-.ui-icon {
-	display: block;
-	text-indent: -99999px;
-	overflow: hidden;
-	background-repeat: no-repeat;
-}
-
-
-/* Misc visuals
-----------------------------------*/
-
-/* Overlays */
-.ui-widget-overlay {
-	position: fixed;
-	top: 0;
-	left: 0;
-	width: 100%;
-	height: 100%;
-}
-.ui-accordion .ui-accordion-header {
-	display: block;
-	cursor: pointer;
-	position: relative;
-	margin: 2px 0 0 0;
-	padding: .5em .5em .5em .7em;
-	min-height: 0; /* support: IE7 */
-	font-size: 100%;
-}
-.ui-accordion .ui-accordion-icons {
-	padding-left: 2.2em;
-}
-.ui-accordion .ui-accordion-icons .ui-accordion-icons {
-	padding-left: 2.2em;
-}
-.ui-accordion .ui-accordion-header .ui-accordion-header-icon {
-	position: absolute;
-	left: .5em;
-	top: 50%;
-	margin-top: -8px;
-}
-.ui-accordion .ui-accordion-content {
-	padding: 1em 2.2em;
-	border-top: 0;
-	overflow: auto;
-}
-.ui-autocomplete {
-	position: absolute;
-	top: 0;
-	left: 0;
-	cursor: default;
-}
-.ui-button {
-	display: inline-block;
-	position: relative;
-	padding: 0;
-	line-height: normal;
-	margin-right: .1em;
-	cursor: pointer;
-	vertical-align: middle;
-	text-align: center;
-	overflow: visible; /* removes extra width in IE */
-}
-.ui-button,
-.ui-button:link,
-.ui-button:visited,
-.ui-button:hover,
-.ui-button:active {
-	text-decoration: none;
-}
-/* to make room for the icon, a width needs to be set here */
-.ui-button-icon-only {
-	width: 2.2em;
-}
-/* button elements seem to need a little more width */
-button.ui-button-icon-only {
-	width: 2.4em;
-}
-.ui-button-icons-only {
-	width: 3.4em;
-}
-button.ui-button-icons-only {
-	width: 3.7em;
-}
-
-/* button text element */
-.ui-button .ui-button-text {
-	display: block;
-	line-height: normal;
-}
-.ui-button-text-only .ui-button-text {
-	padding: .4em 1em;
-}
-.ui-button-icon-only .ui-button-text,
-.ui-button-icons-only .ui-button-text {
-	padding: .4em;
-	text-indent: -9999999px;
-}
-.ui-button-text-icon-primary .ui-button-text,
-.ui-button-text-icons .ui-button-text {
-	padding: .4em 1em .4em 2.1em;
-}
-.ui-button-text-icon-secondary .ui-button-text,
-.ui-button-text-icons .ui-button-text {
-	padding: .4em 2.1em .4em 1em;
-}
-.ui-button-text-icons .ui-button-text {
-	padding-left: 2.1em;
-	padding-right: 2.1em;
-}
-/* no icon support for input elements, provide padding by default */
-input.ui-button {
-	padding: .4em 1em;
-}
-
-/* button icon element(s) */
-.ui-button-icon-only .ui-icon,
-.ui-button-text-icon-primary .ui-icon,
-.ui-button-text-icon-secondary .ui-icon,
-.ui-button-text-icons .ui-icon,
-.ui-button-icons-only .ui-icon {
-	position: absolute;
-	top: 50%;
-	margin-top: -8px;
-}
-.ui-button-icon-only .ui-icon {
-	left: 50%;
-	margin-left: -8px;
-}
-.ui-button-text-icon-primary .ui-button-icon-primary,
-.ui-button-text-icons .ui-button-icon-primary,
-.ui-button-icons-only .ui-button-icon-primary {
-	left: .5em;
-}
-.ui-button-text-icon-secondary .ui-button-icon-secondary,
-.ui-button-text-icons .ui-button-icon-secondary,
-.ui-button-icons-only .ui-button-icon-secondary {
-	right: .5em;
-}
-
-/* button sets */
-.ui-buttonset {
-	margin-right: 7px;
-}
-.ui-buttonset .ui-button {
-	margin-left: 0;
-	margin-right: -.3em;
-}
-
-/* workarounds */
-/* reset extra padding in Firefox, see h5bp.com/l */
-input.ui-button::-moz-focus-inner,
-button.ui-button::-moz-focus-inner {
-	border: 0;
-	padding: 0;
-}
-.ui-datepicker {
-	width: 17em;
-	padding: .2em .2em 0;
-	display: none;
-}
-.ui-datepicker .ui-datepicker-header {
-	position: relative;
-	padding: .2em 0;
-}
-.ui-datepicker .ui-datepicker-prev,
-.ui-datepicker .ui-datepicker-next {
-	position: absolute;
-	top: 2px;
-	width: 1.8em;
-	height: 1.8em;
-}
-.ui-datepicker .ui-datepicker-prev-hover,
-.ui-datepicker .ui-datepicker-next-hover {
-	top: 1px;
-}
-.ui-datepicker .ui-datepicker-prev {
-	left: 2px;
-}
-.ui-datepicker .ui-datepicker-next {
-	right: 2px;
-}
-.ui-datepicker .ui-datepicker-prev-hover {
-	left: 1px;
-}
-.ui-datepicker .ui-datepicker-next-hover {
-	right: 1px;
-}
-.ui-datepicker .ui-datepicker-prev span,
-.ui-datepicker .ui-datepicker-next span {
-	display: block;
-	position: absolute;
-	left: 50%;
-	margin-left: -8px;
-	top: 50%;
-	margin-top: -8px;
-}
-.ui-datepicker .ui-datepicker-title {
-	margin: 0 2.3em;
-	line-height: 1.8em;
-	text-align: center;
-}
-.ui-datepicker .ui-datepicker-title select {
-	font-size: 1em;
-	margin: 1px 0;
-}
-.ui-datepicker select.ui-datepicker-month,
-.ui-datepicker select.ui-datepicker-year {
-	width: 49%;
-}
-.ui-datepicker table {
-	width: 100%;
-	font-size: .9em;
-	border-collapse: collapse;
-	margin: 0 0 .4em;
-}
-.ui-datepicker th {
-	padding: .7em .3em;
-	text-align: center;
-	font-weight: bold;
-	border: 0;
-}
-.ui-datepicker td {
-	border: 0;
-	padding: 1px;
-}
-.ui-datepicker td span,
-.ui-datepicker td a {
-	display: block;
-	padding: .2em;
-	text-align: right;
-	text-decoration: none;
-}
-.ui-datepicker .ui-datepicker-buttonpane {
-	background-image: none;
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diff --git a/frontend/public/assets/js/jquery-ui.min.js b/frontend/public/assets/js/jquery-ui.min.js
deleted file mode 100644
index e59d03a5..00000000
--- a/frontend/public/assets/js/jquery-ui.min.js
+++ /dev/null
@@ -1,13 +0,0 @@
-/*! jQuery UI - v1.11.0 - 2014-06-26
-* http://jqueryui.com
-* Includes: core.js, widget.js, mouse.js, position.js, accordion.js, autocomplete.js, button.js, datepicker.js, dialog.js, draggable.js, droppable.js, effect.js, effect-blind.js, effect-bounce.js, effect-clip.js, effect-drop.js, effect-explode.js, effect-fade.js, effect-fold.js, effect-highlight.js, effect-puff.js, effect-pulsate.js, effect-scale.js, effect-shake.js, effect-size.js, effect-slide.js, effect-transfer.js, menu.js, progressbar.js, resizable.js, selectable.js, selectmenu.js, slider.js, sortable.js, spinner.js, tabs.js, tooltip.js
-* Copyright 2014 jQuery Foundation and other contributors; Licensed MIT */
-
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i,s;this.blur(e,e&&"focus"===e.type),this._scrollIntoView(t),this.active=t.first(),s=this.active.addClass("ui-state-focus").removeClass("ui-state-active"),this.options.role&&this.element.attr("aria-activedescendant",s.attr("id")),this.active.parent().closest(".ui-menu-item").addClass("ui-state-active"),e&&"keydown"===e.type?this._close():this.timer=this._delay(function(){this._close()},this.delay),i=t.children(".ui-menu"),i.length&&e&&/^mouse/.test(e.type)&&this._startOpening(i),this.activeMenu=t.parent(),this._trigger("focus",e,{item:t})},_scrollIntoView:function(t){var 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i=e.extend({of:this.active},this.options.position);clearTimeout(this.timer),this.element.find(".ui-menu").not(t.parents(".ui-menu")).hide().attr("aria-hidden","true"),t.show().removeAttr("aria-hidden").attr("aria-expanded","true").position(i)},collapseAll:function(t,i){clearTimeout(this.timer),this.timer=this._delay(function(){var s=i?this.element:e(t&&t.target).closest(this.element.find(".ui-menu"));s.length||(s=this.element),this._close(s),this.blur(t),this.activeMenu=s},this.delay)},_close:function(e){e||(e=this.active?this.active.parent():this.element),e.find(".ui-menu").hide().attr("aria-hidden","true").attr("aria-expanded","false").end().find(".ui-state-active").not(".ui-state-focus").removeClass("ui-state-active")},_closeOnDocumentClick:function(t){return!e(t.target).closest(".ui-menu").length},_isDivider:function(e){return!/[^\-\u2014\u2013\s]/.test(e.text())},collapse:function(e){var t=this.active&&this.active.parent().closest(".ui-menu-item",this.element);t&&t.length&&(this._close(),this.focus(e,t))},expand:function(e){var t=this.active&&this.active.children(".ui-menu ").find(this.options.items).first();t&&t.length&&(this._open(t.parent()),this._delay(function(){this.focus(e,t)}))},next:function(e){this._move("next","first",e)},previous:function(e){this._move("prev","last",e)},isFirstItem:function(){return this.active&&!this.active.prevAll(".ui-menu-item").length},isLastItem:function(){return this.active&&!this.active.nextAll(".ui-menu-item").length},_move:function(e,t,i){var s;this.active&&(s="first"===e||"last"===e?this.active["first"===e?"prevAll":"nextAll"](".ui-menu-item").eq(-1):this.active[e+"All"](".ui-menu-item").eq(0)),s&&s.length&&this.active||(s=this.activeMenu.find(this.options.items)[t]()),this.focus(i,s)},nextPage:function(t){var i,s,n;return 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i={item:this.active};this.active.has(".ui-menu").length||this.collapseAll(t,!0),this._trigger("select",t,i)}}),e.widget("ui.autocomplete",{version:"1.11.0",defaultElement:"<input>",options:{appendTo:null,autoFocus:!1,delay:300,minLength:1,position:{my:"left top",at:"left bottom",collision:"none"},source:null,change:null,close:null,focus:null,open:null,response:null,search:null,select:null},requestIndex:0,pending:0,_create:function(){var t,i,s,n=this.element[0].nodeName.toLowerCase(),a="textarea"===n,o="input"===n;this.isMultiLine=a?!0:o?!1:this.element.prop("isContentEditable"),this.valueMethod=this.element[a||o?"val":"text"],this.isNewMenu=!0,this.element.addClass("ui-autocomplete-input").attr("autocomplete","off"),this._on(this.element,{keydown:function(n){if(this.element.prop("readOnly"))return t=!0,s=!0,i=!0,void 0;t=!1,s=!1,i=!1;var a=e.ui.keyCode;switch(n.keyCode){case a.PAGE_UP:t=!0,this._move("previousPage",n);break;case a.PAGE_DOWN:t=!0,this._move("nextPage",n);break;case a.UP:t=!0,this._keyEvent("previous",n);break;case a.DOWN:t=!0,this._keyEvent("next",n);break;case a.ENTER:this.menu.active&&(t=!0,n.preventDefault(),this.menu.select(n));break;case a.TAB:this.menu.active&&this.menu.select(n);break;case a.ESCAPE:this.menu.element.is(":visible")&&(this._value(this.term),this.close(n),n.preventDefault());break;default:i=!0,this._searchTimeout(n)}},keypress:function(s){if(t)return t=!1,(!this.isMultiLine||this.menu.element.is(":visible"))&&s.preventDefault(),void 0;if(!i){var n=e.ui.keyCode;switch(s.keyCode){case n.PAGE_UP:this._move("previousPage",s);break;case n.PAGE_DOWN:this._move("nextPage",s);break;case n.UP:this._keyEvent("previous",s);break;case n.DOWN:this._keyEvent("next",s)}}},input:function(e){return s?(s=!1,e.preventDefault(),void 0):(this._searchTimeout(e),void 0)},focus:function(){this.selectedItem=null,this.previous=this._value()},blur:function(e){return this.cancelBlur?(delete this.cancelBlur,void 0):(clearTimeout(this.searching),this.close(e),this._change(e),void 0)}}),this._initSource(),this.menu=e("<ul>").addClass("ui-autocomplete ui-front").appendTo(this._appendTo()).menu({role:null}).hide().menu("instance"),this._on(this.menu.element,{mousedown:function(t){t.preventDefault(),this.cancelBlur=!0,this._delay(function(){delete this.cancelBlur});var i=this.menu.element[0];e(t.target).closest(".ui-menu-item").length||this._delay(function(){var t=this;this.document.one("mousedown",function(s){s.target===t.element[0]||s.target===i||e.contains(i,s.target)||t.close()})})},menufocus:function(t,i){var s,n;return this.isNewMenu&&(this.isNewMenu=!1,t.originalEvent&&/^mouse/.test(t.originalEvent.type))?(this.menu.blur(),this.document.one("mousemove",function(){e(t.target).trigger(t.originalEvent)}),void 0):(n=i.item.data("ui-autocomplete-item"),!1!==this._trigger("focus",t,{item:n})&&t.originalEvent&&/^key/.test(t.originalEvent.type)&&this._value(n.value),s=i.item.attr("aria-label")||n.value,s&&jQuery.trim(s).length&&(this.liveRegion.children().hide(),e("<div>").text(s).appendTo(this.liveRegion)),void 0)},menuselect:function(e,t){var i=t.item.data("ui-autocomplete-item"),s=this.previous;this.element[0]!==this.document[0].activeElement&&(this.element.focus(),this.previous=s,this._delay(function(){this.previous=s,this.selectedItem=i})),!1!==this._trigger("select",e,{item:i})&&this._value(i.value),this.term=this._value(),this.close(e),this.selectedItem=i}}),this.liveRegion=e("<span>",{role:"status","aria-live":"assertive","aria-relevant":"additions"}).addClass("ui-helper-hidden-accessible").appendTo(this.document[0].body),this._on(this.window,{beforeunload:function(){this.element.removeAttr("autocomplete")}})},_destroy:function(){clearTimeout(this.searching),this.element.removeClass("ui-autocomplete-input").removeAttr("autocomplete"),this.menu.element.remove(),this.liveRegion.remove()},_setOption:function(e,t){this._super(e,t),"source"===e&&this._initSource(),"appendTo"===e&&this.menu.element.appendTo(this._appendTo()),"disabled"===e&&t&&this.xhr&&this.xhr.abort()},_appendTo:function(){var t=this.options.appendTo;return t&&(t=t.jquery||t.nodeType?e(t):this.document.find(t).eq(0)),t&&t[0]||(t=this.element.closest(".ui-front")),t.length||(t=this.document[0].body),t},_initSource:function(){var t,i,s=this;e.isArray(this.options.source)?(t=this.options.source,this.source=function(i,s){s(e.ui.autocomplete.filter(t,i.term))}):"string"==typeof this.options.source?(i=this.options.source,this.source=function(t,n){s.xhr&&s.xhr.abort(),s.xhr=e.ajax({url:i,data:t,dataType:"json",success:function(e){n(e)},error:function(){n([])}})}):this.source=this.options.source},_searchTimeout:function(e){clearTimeout(this.searching),this.searching=this._delay(function(){var t=this.term===this._value(),i=this.menu.element.is(":visible"),s=e.altKey||e.ctrlKey||e.metaKey||e.shiftKey;(!t||t&&!i&&!s)&&(this.selectedItem=null,this.search(null,e))},this.options.delay)},search:function(e,t){return e=null!=e?e:this._value(),this.term=this._value(),e.length<this.options.minLength?this.close(t):this._trigger("search",t)!==!1?this._search(e):void 0},_search:function(e){this.pending++,this.element.addClass("ui-autocomplete-loading"),this.cancelSearch=!1,this.source({term:e},this._response())},_response:function(){var t=++this.requestIndex;return e.proxy(function(e){t===this.requestIndex&&this.__response(e),this.pending--,this.pending||this.element.removeClass("ui-autocomplete-loading")},this)},__response:function(e){e&&(e=this._normalize(e)),this._trigger("response",null,{content:e}),!this.options.disabled&&e&&e.length&&!this.cancelSearch?(this._suggest(e),this._trigger("open")):this._close()},close:function(e){this.cancelSearch=!0,this._close(e)},_close:function(e){this.menu.element.is(":visible")&&(this.menu.element.hide(),this.menu.blur(),this.isNewMenu=!0,this._trigger("close",e))},_change:function(e){this.previous!==this._value()&&this._trigger("change",e,{item:this.selectedItem})},_normalize:function(t){return t.length&&t[0].label&&t[0].value?t:e.map(t,function(t){return"string"==typeof t?{label:t,value:t}:e.extend({},t,{label:t.label||t.value,value:t.value||t.label})})},_suggest:function(t){var i=this.menu.element.empty();this._renderMenu(i,t),this.isNewMenu=!0,this.menu.refresh(),i.show(),this._resizeMenu(),i.position(e.extend({of:this.element},this.options.position)),this.options.autoFocus&&this.menu.next()},_resizeMenu:function(){var e=this.menu.element;e.outerWidth(Math.max(e.width("").outerWidth()+1,this.element.outerWidth()))},_renderMenu:function(t,i){var s=this;e.each(i,function(e,i){s._renderItemData(t,i)})},_renderItemData:function(e,t){return this._renderItem(e,t).data("ui-autocomplete-item",t)},_renderItem:function(t,i){return e("<li>").text(i.label).appendTo(t)},_move:function(e,t){return this.menu.element.is(":visible")?this.menu.isFirstItem()&&/^previous/.test(e)||this.menu.isLastItem()&&/^next/.test(e)?(this.isMultiLine||this._value(this.term),this.menu.blur(),void 0):(this.menu[e](t),void 0):(this.search(null,t),void 0)},widget:function(){return this.menu.element},_value:function(){return this.valueMethod.apply(this.element,arguments)},_keyEvent:function(e,t){(!this.isMultiLine||this.menu.element.is(":visible"))&&(this._move(e,t),t.preventDefault())}}),e.extend(e.ui.autocomplete,{escapeRegex:function(e){return e.replace(/[\-\[\]{}()*+?.,\\\^$|#\s]/g,"\\$&")},filter:function(t,i){var s=RegExp(e.ui.autocomplete.escapeRegex(i),"i");return e.grep(t,function(e){return s.test(e.label||e.value||e)})}}),e.widget("ui.autocomplete",e.ui.autocomplete,{options:{messages:{noResults:"No search results.",results:function(e){return e+(e>1?" results are":" result is")+" available, use up and down arrow keys to navigate."}}},__response:function(t){var i;this._superApply(arguments),this.options.disabled||this.cancelSearch||(i=t&&t.length?this.options.messages.results(t.length):this.options.messages.noResults,this.liveRegion.children().hide(),e("<div>").text(i).appendTo(this.liveRegion))}}),e.ui.autocomplete;var d,c="ui-button ui-widget ui-state-default ui-corner-all",p="ui-button-icons-only ui-button-icon-only ui-button-text-icons ui-button-text-icon-primary ui-button-text-icon-secondary ui-button-text-only",f=function(){var t=e(this);setTimeout(function(){t.find(":ui-button").button("refresh")},1)},m=function(t){var i=t.name,s=t.form,n=e([]);return i&&(i=i.replace(/'/g,"\\'"),n=s?e(s).find("[name='"+i+"'][type=radio]"):e("[name='"+i+"'][type=radio]",t.ownerDocument).filter(function(){return!this.form})),n};e.widget("ui.button",{version:"1.11.0",defaultElement:"<button>",options:{disabled:null,text:!0,label:null,icons:{primary:null,secondary:null}},_create:function(){this.element.closest("form").unbind("reset"+this.eventNamespace).bind("reset"+this.eventNamespace,f),"boolean"!=typeof this.options.disabled?this.options.disabled=!!this.element.prop("disabled"):this.element.prop("disabled",this.options.disabled),this._determineButtonType(),this.hasTitle=!!this.buttonElement.attr("title");var t=this,i=this.options,s="checkbox"===this.type||"radio"===this.type,n=s?"":"ui-state-active";null===i.label&&(i.label="input"===this.type?this.buttonElement.val():this.buttonElement.html()),this._hoverable(this.buttonElement),this.buttonElement.addClass(c).attr("role","button").bind("mouseenter"+this.eventNamespace,function(){i.disabled||this===d&&e(this).addClass("ui-state-active")}).bind("mouseleave"+this.eventNamespace,function(){i.disabled||e(this).removeClass(n)}).bind("click"+this.eventNamespace,function(e){i.disabled&&(e.preventDefault(),e.stopImmediatePropagation())}),this._on({focus:function(){this.buttonElement.addClass("ui-state-focus")},blur:function(){this.buttonElement.removeClass("ui-state-focus")}}),s&&this.element.bind("change"+this.eventNamespace,function(){t.refresh()}),"checkbox"===this.type?this.buttonElement.bind("click"+this.eventNamespace,function(){return i.disabled?!1:void 0}):"radio"===this.type?this.buttonElement.bind("click"+this.eventNamespace,function(){if(i.disabled)return!1;e(this).addClass("ui-state-active"),t.buttonElement.attr("aria-pressed","true");var s=t.element[0];m(s).not(s).map(function(){return e(this).button("widget")[0]}).removeClass("ui-state-active").attr("aria-pressed","false")}):(this.buttonElement.bind("mousedown"+this.eventNamespace,function(){return i.disabled?!1:(e(this).addClass("ui-state-active"),d=this,t.document.one("mouseup",function(){d=null}),void 0)}).bind("mouseup"+this.eventNamespace,function(){return i.disabled?!1:(e(this).removeClass("ui-state-active"),void 0)}).bind("keydown"+this.eventNamespace,function(t){return i.disabled?!1:((t.keyCode===e.ui.keyCode.SPACE||t.keyCode===e.ui.keyCode.ENTER)&&e(this).addClass("ui-state-active"),void 0)}).bind("keyup"+this.eventNamespace+" blur"+this.eventNamespace,function(){e(this).removeClass("ui-state-active")}),this.buttonElement.is("a")&&this.buttonElement.keyup(function(t){t.keyCode===e.ui.keyCode.SPACE&&e(this).click()})),this._setOption("disabled",i.disabled),this._resetButton()},_determineButtonType:function(){var e,t,i;this.type=this.element.is("[type=checkbox]")?"checkbox":this.element.is("[type=radio]")?"radio":this.element.is("input")?"input":"button","checkbox"===this.type||"radio"===this.type?(e=this.element.parents().last(),t="label[for='"+this.element.attr("id")+"']",this.buttonElement=e.find(t),this.buttonElement.length||(e=e.length?e.siblings():this.element.siblings(),this.buttonElement=e.filter(t),this.buttonElement.length||(this.buttonElement=e.find(t))),this.element.addClass("ui-helper-hidden-accessible"),i=this.element.is(":checked"),i&&this.buttonElement.addClass("ui-state-active"),this.buttonElement.prop("aria-pressed",i)):this.buttonElement=this.element},widget:function(){return this.buttonElement},_destroy:function(){this.element.removeClass("ui-helper-hidden-accessible"),this.buttonElement.removeClass(c+" ui-state-active "+p).removeAttr("role").removeAttr("aria-pressed").html(this.buttonElement.find(".ui-button-text").html()),this.hasTitle||this.buttonElement.removeAttr("title")},_setOption:function(e,t){return this._super(e,t),"disabled"===e?(this.widget().toggleClass("ui-state-disabled",!!t),this.element.prop("disabled",!!t),t&&("checkbox"===this.type||"radio"===this.type?this.buttonElement.removeClass("ui-state-focus"):this.buttonElement.removeClass("ui-state-focus ui-state-active")),void 0):(this._resetButton(),void 0)},refresh:function(){var t=this.element.is("input, button")?this.element.is(":disabled"):this.element.hasClass("ui-button-disabled");t!==this.options.disabled&&this._setOption("disabled",t),"radio"===this.type?m(this.element[0]).each(function(){e(this).is(":checked")?e(this).button("widget").addClass("ui-state-active").attr("aria-pressed","true"):e(this).button("widget").removeClass("ui-state-active").attr("aria-pressed","false")}):"checkbox"===this.type&&(this.element.is(":checked")?this.buttonElement.addClass("ui-state-active").attr("aria-pressed","true"):this.buttonElement.removeClass("ui-state-active").attr("aria-pressed","false"))},_resetButton:function(){if("input"===this.type)return this.options.label&&this.element.val(this.options.label),void 0;var t=this.buttonElement.removeClass(p),i=e("<span></span>",this.document[0]).addClass("ui-button-text").html(this.options.label).appendTo(t.empty()).text(),s=this.options.icons,n=s.primary&&s.secondary,a=[];s.primary||s.secondary?(this.options.text&&a.push("ui-button-text-icon"+(n?"s":s.primary?"-primary":"-secondary")),s.primary&&t.prepend("<span class='ui-button-icon-primary ui-icon "+s.primary+"'></span>"),s.secondary&&t.append("<span class='ui-button-icon-secondary ui-icon "+s.secondary+"'></span>"),this.options.text||(a.push(n?"ui-button-icons-only":"ui-button-icon-only"),this.hasTitle||t.attr("title",e.trim(i)))):a.push("ui-button-text-only"),t.addClass(a.join(" "))}}),e.widget("ui.buttonset",{version:"1.11.0",options:{items:"button, input[type=button], input[type=submit], input[type=reset], input[type=checkbox], input[type=radio], a, :data(ui-button)"},_create:function(){this.element.addClass("ui-buttonset")},_init:function(){this.refresh()},_setOption:function(e,t){"disabled"===e&&this.buttons.button("option",e,t),this._super(e,t)},refresh:function(){var t="rtl"===this.element.css("direction"),i=this.element.find(this.options.items),s=i.filter(":ui-button");i.not(":ui-button").button(),s.button("refresh"),this.buttons=i.map(function(){return e(this).button("widget")[0]}).removeClass("ui-corner-all ui-corner-left ui-corner-right").filter(":first").addClass(t?"ui-corner-right":"ui-corner-left").end().filter(":last").addClass(t?"ui-corner-left":"ui-corner-right").end().end()},_destroy:function(){this.element.removeClass("ui-buttonset"),this.buttons.map(function(){return e(this).button("widget")[0]}).removeClass("ui-corner-left ui-corner-right").end().button("destroy")}}),e.ui.button,e.extend(e.ui,{datepicker:{version:"1.11.0"}});var g;e.extend(n.prototype,{markerClassName:"hasDatepicker",maxRows:4,_widgetDatepicker:function(){return this.dpDiv},setDefaults:function(e){return o(this._defaults,e||{}),this},_attachDatepicker:function(t,i){var s,n,a;s=t.nodeName.toLowerCase(),n="div"===s||"span"===s,t.id||(this.uuid+=1,t.id="dp"+this.uuid),a=this._newInst(e(t),n),a.settings=e.extend({},i||{}),"input"===s?this._connectDatepicker(t,a):n&&this._inlineDatepicker(t,a)},_newInst:function(t,i){var s=t[0].id.replace(/([^A-Za-z0-9_\-])/g,"\\\\$1");return{id:s,input:t,selectedDay:0,selectedMonth:0,selectedYear:0,drawMonth:0,drawYear:0,inline:i,dpDiv:i?a(e("<div class='"+this._inlineClass+" ui-datepicker ui-widget ui-widget-content ui-helper-clearfix ui-corner-all'></div>")):this.dpDiv}},_connectDatepicker:function(t,i){var s=e(t);i.append=e([]),i.trigger=e([]),s.hasClass(this.markerClassName)||(this._attachments(s,i),s.addClass(this.markerClassName).keydown(this._doKeyDown).keypress(this._doKeyPress).keyup(this._doKeyUp),this._autoSize(i),e.data(t,"datepicker",i),i.settings.disabled&&this._disableDatepicker(t))},_attachments:function(t,i){var s,n,a,o=this._get(i,"appendText"),r=this._get(i,"isRTL");i.append&&i.append.remove(),o&&(i.append=e("<span class='"+this._appendClass+"'>"+o+"</span>"),t[r?"before":"after"](i.append)),t.unbind("focus",this._showDatepicker),i.trigger&&i.trigger.remove(),s=this._get(i,"showOn"),("focus"===s||"both"===s)&&t.focus(this._showDatepicker),("button"===s||"both"===s)&&(n=this._get(i,"buttonText"),a=this._get(i,"buttonImage"),i.trigger=e(this._get(i,"buttonImageOnly")?e("<img/>").addClass(this._triggerClass).attr({src:a,alt:n,title:n}):e("<button type='button'></button>").addClass(this._triggerClass).html(a?e("<img/>").attr({src:a,alt:n,title:n}):n)),t[r?"before":"after"](i.trigger),i.trigger.click(function(){return e.datepicker._datepickerShowing&&e.datepicker._lastInput===t[0]?e.datepicker._hideDatepicker():e.datepicker._datepickerShowing&&e.datepicker._lastInput!==t[0]?(e.datepicker._hideDatepicker(),e.datepicker._showDatepicker(t[0])):e.datepicker._showDatepicker(t[0]),!1}))},_autoSize:function(e){if(this._get(e,"autoSize")&&!e.inline){var t,i,s,n,a=new Date(2009,11,20),o=this._get(e,"dateFormat");o.match(/[DM]/)&&(t=function(e){for(i=0,s=0,n=0;e.length>n;n++)e[n].length>i&&(i=e[n].length,s=n);return s},a.setMonth(t(this._get(e,o.match(/MM/)?"monthNames":"monthNamesShort"))),a.setDate(t(this._get(e,o.match(/DD/)?"dayNames":"dayNamesShort"))+20-a.getDay())),e.input.attr("size",this._formatDate(e,a).length)}},_inlineDatepicker:function(t,i){var s=e(t);s.hasClass(this.markerClassName)||(s.addClass(this.markerClassName).append(i.dpDiv),e.data(t,"datepicker",i),this._setDate(i,this._getDefaultDate(i),!0),this._updateDatepicker(i),this._updateAlternate(i),i.settings.disabled&&this._disableDatepicker(t),i.dpDiv.css("display","block"))},_dialogDatepicker:function(t,i,s,n,a){var r,h,l,u,d,c=this._dialogInst;return c||(this.uuid+=1,r="dp"+this.uuid,this._dialogInput=e("<input type='text' id='"+r+"' style='position: absolute; top: -100px; width: 0px;'/>"),this._dialogInput.keydown(this._doKeyDown),e("body").append(this._dialogInput),c=this._dialogInst=this._newInst(this._dialogInput,!1),c.settings={},e.data(this._dialogInput[0],"datepicker",c)),o(c.settings,n||{}),i=i&&i.constructor===Date?this._formatDate(c,i):i,this._dialogInput.val(i),this._pos=a?a.length?a:[a.pageX,a.pageY]:null,this._pos||(h=document.documentElement.clientWidth,l=document.documentElement.clientHeight,u=document.documentElement.scrollLeft||document.body.scrollLeft,d=document.documentElement.scrollTop||document.body.scrollTop,this._pos=[h/2-100+u,l/2-150+d]),this._dialogInput.css("left",this._pos[0]+20+"px").css("top",this._pos[1]+"px"),c.settings.onSelect=s,this._inDialog=!0,this.dpDiv.addClass(this._dialogClass),this._showDatepicker(this._dialogInput[0]),e.blockUI&&e.blockUI(this.dpDiv),e.data(this._dialogInput[0],"datepicker",c),this},_destroyDatepicker:function(t){var i,s=e(t),n=e.data(t,"datepicker");s.hasClass(this.markerClassName)&&(i=t.nodeName.toLowerCase(),e.removeData(t,"datepicker"),"input"===i?(n.append.remove(),n.trigger.remove(),s.removeClass(this.markerClassName).unbind("focus",this._showDatepicker).unbind("keydown",this._doKeyDown).unbind("keypress",this._doKeyPress).unbind("keyup",this._doKeyUp)):("div"===i||"span"===i)&&s.removeClass(this.markerClassName).empty())},_enableDatepicker:function(t){var i,s,n=e(t),a=e.data(t,"datepicker");n.hasClass(this.markerClassName)&&(i=t.nodeName.toLowerCase(),"input"===i?(t.disabled=!1,a.trigger.filter("button").each(function(){this.disabled=!1}).end().filter("img").css({opacity:"1.0",cursor:""})):("div"===i||"span"===i)&&(s=n.children("."+this._inlineClass),s.children().removeClass("ui-state-disabled"),s.find("select.ui-datepicker-month, select.ui-datepicker-year").prop("disabled",!1)),this._disabledInputs=e.map(this._disabledInputs,function(e){return e===t?null:e}))},_disableDatepicker:function(t){var i,s,n=e(t),a=e.data(t,"datepicker");n.hasClass(this.markerClassName)&&(i=t.nodeName.toLowerCase(),"input"===i?(t.disabled=!0,a.trigger.filter("button").each(function(){this.disabled=!0}).end().filter("img").css({opacity:"0.5",cursor:"default"})):("div"===i||"span"===i)&&(s=n.children("."+this._inlineClass),s.children().addClass("ui-state-disabled"),s.find("select.ui-datepicker-month, select.ui-datepicker-year").prop("disabled",!0)),this._disabledInputs=e.map(this._disabledInputs,function(e){return e===t?null:e}),this._disabledInputs[this._disabledInputs.length]=t)},_isDisabledDatepicker:function(e){if(!e)return!1;for(var t=0;this._disabledInputs.length>t;t++)if(this._disabledInputs[t]===e)return!0;return!1},_getInst:function(t){try{return e.data(t,"datepicker")}catch(i){throw"Missing instance data for this datepicker"}},_optionDatepicker:function(t,i,s){var n,a,r,h,l=this._getInst(t);return 2===arguments.length&&"string"==typeof i?"defaults"===i?e.extend({},e.datepicker._defaults):l?"all"===i?e.extend({},l.settings):this._get(l,i):null:(n=i||{},"string"==typeof i&&(n={},n[i]=s),l&&(this._curInst===l&&this._hideDatepicker(),a=this._getDateDatepicker(t,!0),r=this._getMinMaxDate(l,"min"),h=this._getMinMaxDate(l,"max"),o(l.settings,n),null!==r&&void 0!==n.dateFormat&&void 0===n.minDate&&(l.settings.minDate=this._formatDate(l,r)),null!==h&&void 0!==n.dateFormat&&void 0===n.maxDate&&(l.settings.maxDate=this._formatDate(l,h)),"disabled"in n&&(n.disabled?this._disableDatepicker(t):this._enableDatepicker(t)),this._attachments(e(t),l),this._autoSize(l),this._setDate(l,a),this._updateAlternate(l),this._updateDatepicker(l)),void 0)},_changeDatepicker:function(e,t,i){this._optionDatepicker(e,t,i)},_refreshDatepicker:function(e){var t=this._getInst(e);t&&this._updateDatepicker(t)},_setDateDatepicker:function(e,t){var i=this._getInst(e);i&&(this._setDate(i,t),this._updateDatepicker(i),this._updateAlternate(i))},_getDateDatepicker:function(e,t){var i=this._getInst(e);return i&&!i.inline&&this._setDateFromField(i,t),i?this._getDate(i):null},_doKeyDown:function(t){var i,s,n,a=e.datepicker._getInst(t.target),o=!0,r=a.dpDiv.is(".ui-datepicker-rtl");if(a._keyEvent=!0,e.datepicker._datepickerShowing)switch(t.keyCode){case 9:e.datepicker._hideDatepicker(),o=!1;break;case 13:return n=e("td."+e.datepicker._dayOverClass+":not(."+e.datepicker._currentClass+")",a.dpDiv),n[0]&&e.datepicker._selectDay(t.target,a.selectedMonth,a.selectedYear,n[0]),i=e.datepicker._get(a,"onSelect"),i?(s=e.datepicker._formatDate(a),i.apply(a.input?a.input[0]:null,[s,a])):e.datepicker._hideDatepicker(),!1;case 27:e.datepicker._hideDatepicker();break;case 33:e.datepicker._adjustDate(t.target,t.ctrlKey?-e.datepicker._get(a,"stepBigMonths"):-e.datepicker._get(a,"stepMonths"),"M");break;case 34:e.datepicker._adjustDate(t.target,t.ctrlKey?+e.datepicker._get(a,"stepBigMonths"):+e.datepicker._get(a,"stepMonths"),"M");break;case 35:(t.ctrlKey||t.metaKey)&&e.datepicker._clearDate(t.target),o=t.ctrlKey||t.metaKey;break;case 36:(t.ctrlKey||t.metaKey)&&e.datepicker._gotoToday(t.target),o=t.ctrlKey||t.metaKey;break;case 37:(t.ctrlKey||t.metaKey)&&e.datepicker._adjustDate(t.target,r?1:-1,"D"),o=t.ctrlKey||t.metaKey,t.originalEvent.altKey&&e.datepicker._adjustDate(t.target,t.ctrlKey?-e.datepicker._get(a,"stepBigMonths"):-e.datepicker._get(a,"stepMonths"),"M");break;case 38:(t.ctrlKey||t.metaKey)&&e.datepicker._adjustDate(t.target,-7,"D"),o=t.ctrlKey||t.metaKey;break;case 39:(t.ctrlKey||t.metaKey)&&e.datepicker._adjustDate(t.target,r?-1:1,"D"),o=t.ctrlKey||t.metaKey,t.originalEvent.altKey&&e.datepicker._adjustDate(t.target,t.ctrlKey?+e.datepicker._get(a,"stepBigMonths"):+e.datepicker._get(a,"stepMonths"),"M");break;case 40:(t.ctrlKey||t.metaKey)&&e.datepicker._adjustDate(t.target,7,"D"),o=t.ctrlKey||t.metaKey;break;default:o=!1}else 36===t.keyCode&&t.ctrlKey?e.datepicker._showDatepicker(this):o=!1;o&&(t.preventDefault(),t.stopPropagation())},_doKeyPress:function(t){var i,s,n=e.datepicker._getInst(t.target);return e.datepicker._get(n,"constrainInput")?(i=e.datepicker._possibleChars(e.datepicker._get(n,"dateFormat")),s=String.fromCharCode(null==t.charCode?t.keyCode:t.charCode),t.ctrlKey||t.metaKey||" ">s||!i||i.indexOf(s)>-1):void 0},_doKeyUp:function(t){var i,s=e.datepicker._getInst(t.target);if(s.input.val()!==s.lastVal)try{i=e.datepicker.parseDate(e.datepicker._get(s,"dateFormat"),s.input?s.input.val():null,e.datepicker._getFormatConfig(s)),i&&(e.datepicker._setDateFromField(s),e.datepicker._updateAlternate(s),e.datepicker._updateDatepicker(s))
-}catch(n){}return!0},_showDatepicker:function(t){if(t=t.target||t,"input"!==t.nodeName.toLowerCase()&&(t=e("input",t.parentNode)[0]),!e.datepicker._isDisabledDatepicker(t)&&e.datepicker._lastInput!==t){var i,n,a,r,h,l,u;i=e.datepicker._getInst(t),e.datepicker._curInst&&e.datepicker._curInst!==i&&(e.datepicker._curInst.dpDiv.stop(!0,!0),i&&e.datepicker._datepickerShowing&&e.datepicker._hideDatepicker(e.datepicker._curInst.input[0])),n=e.datepicker._get(i,"beforeShow"),a=n?n.apply(t,[t,i]):{},a!==!1&&(o(i.settings,a),i.lastVal=null,e.datepicker._lastInput=t,e.datepicker._setDateFromField(i),e.datepicker._inDialog&&(t.value=""),e.datepicker._pos||(e.datepicker._pos=e.datepicker._findPos(t),e.datepicker._pos[1]+=t.offsetHeight),r=!1,e(t).parents().each(function(){return r|="fixed"===e(this).css("position"),!r}),h={left:e.datepicker._pos[0],top:e.datepicker._pos[1]},e.datepicker._pos=null,i.dpDiv.empty(),i.dpDiv.css({position:"absolute",display:"block",top:"-1000px"}),e.datepicker._updateDatepicker(i),h=e.datepicker._checkOffset(i,h,r),i.dpDiv.css({position:e.datepicker._inDialog&&e.blockUI?"static":r?"fixed":"absolute",display:"none",left:h.left+"px",top:h.top+"px"}),i.inline||(l=e.datepicker._get(i,"showAnim"),u=e.datepicker._get(i,"duration"),i.dpDiv.css("z-index",s(e(t))+1),e.datepicker._datepickerShowing=!0,e.effects&&e.effects.effect[l]?i.dpDiv.show(l,e.datepicker._get(i,"showOptions"),u):i.dpDiv[l||"show"](l?u:null),e.datepicker._shouldFocusInput(i)&&i.input.focus(),e.datepicker._curInst=i))}},_updateDatepicker:function(t){this.maxRows=4,g=t,t.dpDiv.empty().append(this._generateHTML(t)),this._attachHandlers(t),t.dpDiv.find("."+this._dayOverClass+" a");var i,s=this._getNumberOfMonths(t),n=s[1],a=17;t.dpDiv.removeClass("ui-datepicker-multi-2 ui-datepicker-multi-3 ui-datepicker-multi-4").width(""),n>1&&t.dpDiv.addClass("ui-datepicker-multi-"+n).css("width",a*n+"em"),t.dpDiv[(1!==s[0]||1!==s[1]?"add":"remove")+"Class"]("ui-datepicker-multi"),t.dpDiv[(this._get(t,"isRTL")?"add":"remove")+"Class"]("ui-datepicker-rtl"),t===e.datepicker._curInst&&e.datepicker._datepickerShowing&&e.datepicker._shouldFocusInput(t)&&t.input.focus(),t.yearshtml&&(i=t.yearshtml,setTimeout(function(){i===t.yearshtml&&t.yearshtml&&t.dpDiv.find("select.ui-datepicker-year:first").replaceWith(t.yearshtml),i=t.yearshtml=null},0))},_shouldFocusInput:function(e){return e.input&&e.input.is(":visible")&&!e.input.is(":disabled")&&!e.input.is(":focus")},_checkOffset:function(t,i,s){var n=t.dpDiv.outerWidth(),a=t.dpDiv.outerHeight(),o=t.input?t.input.outerWidth():0,r=t.input?t.input.outerHeight():0,h=document.documentElement.clientWidth+(s?0:e(document).scrollLeft()),l=document.documentElement.clientHeight+(s?0:e(document).scrollTop());return i.left-=this._get(t,"isRTL")?n-o:0,i.left-=s&&i.left===t.input.offset().left?e(document).scrollLeft():0,i.top-=s&&i.top===t.input.offset().top+r?e(document).scrollTop():0,i.left-=Math.min(i.left,i.left+n>h&&h>n?Math.abs(i.left+n-h):0),i.top-=Math.min(i.top,i.top+a>l&&l>a?Math.abs(a+r):0),i},_findPos:function(t){for(var i,s=this._getInst(t),n=this._get(s,"isRTL");t&&("hidden"===t.type||1!==t.nodeType||e.expr.filters.hidden(t));)t=t[n?"previousSibling":"nextSibling"];return i=e(t).offset(),[i.left,i.top]},_hideDatepicker:function(t){var i,s,n,a,o=this._curInst;!o||t&&o!==e.data(t,"datepicker")||this._datepickerShowing&&(i=this._get(o,"showAnim"),s=this._get(o,"duration"),n=function(){e.datepicker._tidyDialog(o)},e.effects&&(e.effects.effect[i]||e.effects[i])?o.dpDiv.hide(i,e.datepicker._get(o,"showOptions"),s,n):o.dpDiv["slideDown"===i?"slideUp":"fadeIn"===i?"fadeOut":"hide"](i?s:null,n),i||n(),this._datepickerShowing=!1,a=this._get(o,"onClose"),a&&a.apply(o.input?o.input[0]:null,[o.input?o.input.val():"",o]),this._lastInput=null,this._inDialog&&(this._dialogInput.css({position:"absolute",left:"0",top:"-100px"}),e.blockUI&&(e.unblockUI(),e("body").append(this.dpDiv))),this._inDialog=!1)},_tidyDialog:function(e){e.dpDiv.removeClass(this._dialogClass).unbind(".ui-datepicker-calendar")},_checkExternalClick:function(t){if(e.datepicker._curInst){var i=e(t.target),s=e.datepicker._getInst(i[0]);(i[0].id!==e.datepicker._mainDivId&&0===i.parents("#"+e.datepicker._mainDivId).length&&!i.hasClass(e.datepicker.markerClassName)&&!i.closest("."+e.datepicker._triggerClass).length&&e.datepicker._datepickerShowing&&(!e.datepicker._inDialog||!e.blockUI)||i.hasClass(e.datepicker.markerClassName)&&e.datepicker._curInst!==s)&&e.datepicker._hideDatepicker()}},_adjustDate:function(t,i,s){var n=e(t),a=this._getInst(n[0]);this._isDisabledDatepicker(n[0])||(this._adjustInstDate(a,i+("M"===s?this._get(a,"showCurrentAtPos"):0),s),this._updateDatepicker(a))},_gotoToday:function(t){var i,s=e(t),n=this._getInst(s[0]);this._get(n,"gotoCurrent")&&n.currentDay?(n.selectedDay=n.currentDay,n.drawMonth=n.selectedMonth=n.currentMonth,n.drawYear=n.selectedYear=n.currentYear):(i=new Date,n.selectedDay=i.getDate(),n.drawMonth=n.selectedMonth=i.getMonth(),n.drawYear=n.selectedYear=i.getFullYear()),this._notifyChange(n),this._adjustDate(s)},_selectMonthYear:function(t,i,s){var n=e(t),a=this._getInst(n[0]);a["selected"+("M"===s?"Month":"Year")]=a["draw"+("M"===s?"Month":"Year")]=parseInt(i.options[i.selectedIndex].value,10),this._notifyChange(a),this._adjustDate(n)},_selectDay:function(t,i,s,n){var a,o=e(t);e(n).hasClass(this._unselectableClass)||this._isDisabledDatepicker(o[0])||(a=this._getInst(o[0]),a.selectedDay=a.currentDay=e("a",n).html(),a.selectedMonth=a.currentMonth=i,a.selectedYear=a.currentYear=s,this._selectDate(t,this._formatDate(a,a.currentDay,a.currentMonth,a.currentYear)))},_clearDate:function(t){var i=e(t);this._selectDate(i,"")},_selectDate:function(t,i){var s,n=e(t),a=this._getInst(n[0]);i=null!=i?i:this._formatDate(a),a.input&&a.input.val(i),this._updateAlternate(a),s=this._get(a,"onSelect"),s?s.apply(a.input?a.input[0]:null,[i,a]):a.input&&a.input.trigger("change"),a.inline?this._updateDatepicker(a):(this._hideDatepicker(),this._lastInput=a.input[0],"object"!=typeof a.input[0]&&a.input.focus(),this._lastInput=null)},_updateAlternate:function(t){var i,s,n,a=this._get(t,"altField");a&&(i=this._get(t,"altFormat")||this._get(t,"dateFormat"),s=this._getDate(t),n=this.formatDate(i,s,this._getFormatConfig(t)),e(a).each(function(){e(this).val(n)}))},noWeekends:function(e){var t=e.getDay();return[t>0&&6>t,""]},iso8601Week:function(e){var t,i=new Date(e.getTime());return i.setDate(i.getDate()+4-(i.getDay()||7)),t=i.getTime(),i.setMonth(0),i.setDate(1),Math.floor(Math.round((t-i)/864e5)/7)+1},parseDate:function(t,i,s){if(null==t||null==i)throw"Invalid arguments";if(i="object"==typeof i?""+i:i+"",""===i)return null;var n,a,o,r,h=0,l=(s?s.shortYearCutoff:null)||this._defaults.shortYearCutoff,u="string"!=typeof l?l:(new Date).getFullYear()%100+parseInt(l,10),d=(s?s.dayNamesShort:null)||this._defaults.dayNamesShort,c=(s?s.dayNames:null)||this._defaults.dayNames,p=(s?s.monthNamesShort:null)||this._defaults.monthNamesShort,f=(s?s.monthNames:null)||this._defaults.monthNames,m=-1,g=-1,v=-1,y=-1,b=!1,_=function(e){var i=t.length>n+1&&t.charAt(n+1)===e;return i&&n++,i},x=function(e){var t=_(e),s="@"===e?14:"!"===e?20:"y"===e&&t?4:"o"===e?3:2,n=RegExp("^\\d{1,"+s+"}"),a=i.substring(h).match(n);if(!a)throw"Missing number at position "+h;return h+=a[0].length,parseInt(a[0],10)},w=function(t,s,n){var a=-1,o=e.map(_(t)?n:s,function(e,t){return[[t,e]]}).sort(function(e,t){return-(e[1].length-t[1].length)});if(e.each(o,function(e,t){var s=t[1];return i.substr(h,s.length).toLowerCase()===s.toLowerCase()?(a=t[0],h+=s.length,!1):void 0}),-1!==a)return a+1;throw"Unknown name at position "+h},k=function(){if(i.charAt(h)!==t.charAt(n))throw"Unexpected literal at position "+h;h++};for(n=0;t.length>n;n++)if(b)"'"!==t.charAt(n)||_("'")?k():b=!1;else switch(t.charAt(n)){case"d":v=x("d");break;case"D":w("D",d,c);break;case"o":y=x("o");break;case"m":g=x("m");break;case"M":g=w("M",p,f);break;case"y":m=x("y");break;case"@":r=new Date(x("@")),m=r.getFullYear(),g=r.getMonth()+1,v=r.getDate();break;case"!":r=new Date((x("!")-this._ticksTo1970)/1e4),m=r.getFullYear(),g=r.getMonth()+1,v=r.getDate();break;case"'":_("'")?k():b=!0;break;default:k()}if(i.length>h&&(o=i.substr(h),!/^\s+/.test(o)))throw"Extra/unparsed characters found in date: "+o;if(-1===m?m=(new Date).getFullYear():100>m&&(m+=(new Date).getFullYear()-(new Date).getFullYear()%100+(u>=m?0:-100)),y>-1)for(g=1,v=y;;){if(a=this._getDaysInMonth(m,g-1),a>=v)break;g++,v-=a}if(r=this._daylightSavingAdjust(new Date(m,g-1,v)),r.getFullYear()!==m||r.getMonth()+1!==g||r.getDate()!==v)throw"Invalid date";return r},ATOM:"yy-mm-dd",COOKIE:"D, dd M yy",ISO_8601:"yy-mm-dd",RFC_822:"D, d M y",RFC_850:"DD, dd-M-y",RFC_1036:"D, d M y",RFC_1123:"D, d M yy",RFC_2822:"D, d M yy",RSS:"D, d M y",TICKS:"!",TIMESTAMP:"@",W3C:"yy-mm-dd",_ticksTo1970:1e7*60*60*24*(718685+Math.floor(492.5)-Math.floor(19.7)+Math.floor(4.925)),formatDate:function(e,t,i){if(!t)return"";var s,n=(i?i.dayNamesShort:null)||this._defaults.dayNamesShort,a=(i?i.dayNames:null)||this._defaults.dayNames,o=(i?i.monthNamesShort:null)||this._defaults.monthNamesShort,r=(i?i.monthNames:null)||this._defaults.monthNames,h=function(t){var i=e.length>s+1&&e.charAt(s+1)===t;return i&&s++,i},l=function(e,t,i){var s=""+t;if(h(e))for(;i>s.length;)s="0"+s;return s},u=function(e,t,i,s){return h(e)?s[t]:i[t]},d="",c=!1;if(t)for(s=0;e.length>s;s++)if(c)"'"!==e.charAt(s)||h("'")?d+=e.charAt(s):c=!1;else switch(e.charAt(s)){case"d":d+=l("d",t.getDate(),2);break;case"D":d+=u("D",t.getDay(),n,a);break;case"o":d+=l("o",Math.round((new Date(t.getFullYear(),t.getMonth(),t.getDate()).getTime()-new Date(t.getFullYear(),0,0).getTime())/864e5),3);break;case"m":d+=l("m",t.getMonth()+1,2);break;case"M":d+=u("M",t.getMonth(),o,r);break;case"y":d+=h("y")?t.getFullYear():(10>t.getYear()%100?"0":"")+t.getYear()%100;break;case"@":d+=t.getTime();break;case"!":d+=1e4*t.getTime()+this._ticksTo1970;break;case"'":h("'")?d+="'":c=!0;break;default:d+=e.charAt(s)}return d},_possibleChars:function(e){var t,i="",s=!1,n=function(i){var s=e.length>t+1&&e.charAt(t+1)===i;return s&&t++,s};for(t=0;e.length>t;t++)if(s)"'"!==e.charAt(t)||n("'")?i+=e.charAt(t):s=!1;else switch(e.charAt(t)){case"d":case"m":case"y":case"@":i+="0123456789";break;case"D":case"M":return null;case"'":n("'")?i+="'":s=!0;break;default:i+=e.charAt(t)}return i},_get:function(e,t){return void 0!==e.settings[t]?e.settings[t]:this._defaults[t]},_setDateFromField:function(e,t){if(e.input.val()!==e.lastVal){var i=this._get(e,"dateFormat"),s=e.lastVal=e.input?e.input.val():null,n=this._getDefaultDate(e),a=n,o=this._getFormatConfig(e);try{a=this.parseDate(i,s,o)||n}catch(r){s=t?"":s}e.selectedDay=a.getDate(),e.drawMonth=e.selectedMonth=a.getMonth(),e.drawYear=e.selectedYear=a.getFullYear(),e.currentDay=s?a.getDate():0,e.currentMonth=s?a.getMonth():0,e.currentYear=s?a.getFullYear():0,this._adjustInstDate(e)}},_getDefaultDate:function(e){return this._restrictMinMax(e,this._determineDate(e,this._get(e,"defaultDate"),new Date))},_determineDate:function(t,i,s){var n=function(e){var t=new Date;return t.setDate(t.getDate()+e),t},a=function(i){try{return e.datepicker.parseDate(e.datepicker._get(t,"dateFormat"),i,e.datepicker._getFormatConfig(t))}catch(s){}for(var n=(i.toLowerCase().match(/^c/)?e.datepicker._getDate(t):null)||new Date,a=n.getFullYear(),o=n.getMonth(),r=n.getDate(),h=/([+\-]?[0-9]+)\s*(d|D|w|W|m|M|y|Y)?/g,l=h.exec(i);l;){switch(l[2]||"d"){case"d":case"D":r+=parseInt(l[1],10);break;case"w":case"W":r+=7*parseInt(l[1],10);break;case"m":case"M":o+=parseInt(l[1],10),r=Math.min(r,e.datepicker._getDaysInMonth(a,o));break;case"y":case"Y":a+=parseInt(l[1],10),r=Math.min(r,e.datepicker._getDaysInMonth(a,o))}l=h.exec(i)}return new Date(a,o,r)},o=null==i||""===i?s:"string"==typeof i?a(i):"number"==typeof i?isNaN(i)?s:n(i):new Date(i.getTime());return o=o&&"Invalid Date"==""+o?s:o,o&&(o.setHours(0),o.setMinutes(0),o.setSeconds(0),o.setMilliseconds(0)),this._daylightSavingAdjust(o)},_daylightSavingAdjust:function(e){return e?(e.setHours(e.getHours()>12?e.getHours()+2:0),e):null},_setDate:function(e,t,i){var s=!t,n=e.selectedMonth,a=e.selectedYear,o=this._restrictMinMax(e,this._determineDate(e,t,new Date));e.selectedDay=e.currentDay=o.getDate(),e.drawMonth=e.selectedMonth=e.currentMonth=o.getMonth(),e.drawYear=e.selectedYear=e.currentYear=o.getFullYear(),n===e.selectedMonth&&a===e.selectedYear||i||this._notifyChange(e),this._adjustInstDate(e),e.input&&e.input.val(s?"":this._formatDate(e))},_getDate:function(e){var t=!e.currentYear||e.input&&""===e.input.val()?null:this._daylightSavingAdjust(new Date(e.currentYear,e.currentMonth,e.currentDay));return t},_attachHandlers:function(t){var i=this._get(t,"stepMonths"),s="#"+t.id.replace(/\\\\/g,"\\");t.dpDiv.find("[data-handler]").map(function(){var t={prev:function(){e.datepicker._adjustDate(s,-i,"M")},next:function(){e.datepicker._adjustDate(s,+i,"M")},hide:function(){e.datepicker._hideDatepicker()},today:function(){e.datepicker._gotoToday(s)},selectDay:function(){return e.datepicker._selectDay(s,+this.getAttribute("data-month"),+this.getAttribute("data-year"),this),!1},selectMonth:function(){return e.datepicker._selectMonthYear(s,this,"M"),!1},selectYear:function(){return e.datepicker._selectMonthYear(s,this,"Y"),!1}};e(this).bind(this.getAttribute("data-event"),t[this.getAttribute("data-handler")])})},_generateHTML:function(e){var t,i,s,n,a,o,r,h,l,u,d,c,p,f,m,g,v,y,b,_,x,w,k,T,D,S,M,N,C,A,I,P,z,H,F,E,j,O,W,L=new Date,R=this._daylightSavingAdjust(new Date(L.getFullYear(),L.getMonth(),L.getDate())),Y=this._get(e,"isRTL"),B=this._get(e,"showButtonPanel"),J=this._get(e,"hideIfNoPrevNext"),q=this._get(e,"navigationAsDateFormat"),K=this._getNumberOfMonths(e),V=this._get(e,"showCurrentAtPos"),U=this._get(e,"stepMonths"),Q=1!==K[0]||1!==K[1],G=this._daylightSavingAdjust(e.currentDay?new Date(e.currentYear,e.currentMonth,e.currentDay):new Date(9999,9,9)),X=this._getMinMaxDate(e,"min"),$=this._getMinMaxDate(e,"max"),Z=e.drawMonth-V,et=e.drawYear;if(0>Z&&(Z+=12,et--),$)for(t=this._daylightSavingAdjust(new Date($.getFullYear(),$.getMonth()-K[0]*K[1]+1,$.getDate())),t=X&&X>t?X:t;this._daylightSavingAdjust(new Date(et,Z,1))>t;)Z--,0>Z&&(Z=11,et--);for(e.drawMonth=Z,e.drawYear=et,i=this._get(e,"prevText"),i=q?this.formatDate(i,this._daylightSavingAdjust(new Date(et,Z-U,1)),this._getFormatConfig(e)):i,s=this._canAdjustMonth(e,-1,et,Z)?"<a class='ui-datepicker-prev ui-corner-all' data-handler='prev' data-event='click' title='"+i+"'><span class='ui-icon ui-icon-circle-triangle-"+(Y?"e":"w")+"'>"+i+"</span></a>":J?"":"<a class='ui-datepicker-prev ui-corner-all ui-state-disabled' title='"+i+"'><span class='ui-icon ui-icon-circle-triangle-"+(Y?"e":"w")+"'>"+i+"</span></a>",n=this._get(e,"nextText"),n=q?this.formatDate(n,this._daylightSavingAdjust(new Date(et,Z+U,1)),this._getFormatConfig(e)):n,a=this._canAdjustMonth(e,1,et,Z)?"<a class='ui-datepicker-next ui-corner-all' data-handler='next' data-event='click' title='"+n+"'><span class='ui-icon ui-icon-circle-triangle-"+(Y?"w":"e")+"'>"+n+"</span></a>":J?"":"<a class='ui-datepicker-next ui-corner-all ui-state-disabled' title='"+n+"'><span class='ui-icon ui-icon-circle-triangle-"+(Y?"w":"e")+"'>"+n+"</span></a>",o=this._get(e,"currentText"),r=this._get(e,"gotoCurrent")&&e.currentDay?G:R,o=q?this.formatDate(o,r,this._getFormatConfig(e)):o,h=e.inline?"":"<button type='button' class='ui-datepicker-close ui-state-default ui-priority-primary ui-corner-all' data-handler='hide' data-event='click'>"+this._get(e,"closeText")+"</button>",l=B?"<div class='ui-datepicker-buttonpane ui-widget-content'>"+(Y?h:"")+(this._isInRange(e,r)?"<button type='button' class='ui-datepicker-current ui-state-default ui-priority-secondary ui-corner-all' data-handler='today' data-event='click'>"+o+"</button>":"")+(Y?"":h)+"</div>":"",u=parseInt(this._get(e,"firstDay"),10),u=isNaN(u)?0:u,d=this._get(e,"showWeek"),c=this._get(e,"dayNames"),p=this._get(e,"dayNamesMin"),f=this._get(e,"monthNames"),m=this._get(e,"monthNamesShort"),g=this._get(e,"beforeShowDay"),v=this._get(e,"showOtherMonths"),y=this._get(e,"selectOtherMonths"),b=this._getDefaultDate(e),_="",w=0;K[0]>w;w++){for(k="",this.maxRows=4,T=0;K[1]>T;T++){if(D=this._daylightSavingAdjust(new Date(et,Z,e.selectedDay)),S=" ui-corner-all",M="",Q){if(M+="<div class='ui-datepicker-group",K[1]>1)switch(T){case 0:M+=" ui-datepicker-group-first",S=" ui-corner-"+(Y?"right":"left");break;case K[1]-1:M+=" ui-datepicker-group-last",S=" ui-corner-"+(Y?"left":"right");break;default:M+=" ui-datepicker-group-middle",S=""}M+="'>"}for(M+="<div class='ui-datepicker-header ui-widget-header ui-helper-clearfix"+S+"'>"+(/all|left/.test(S)&&0===w?Y?a:s:"")+(/all|right/.test(S)&&0===w?Y?s:a:"")+this._generateMonthYearHeader(e,Z,et,X,$,w>0||T>0,f,m)+"</div><table class='ui-datepicker-calendar'><thead>"+"<tr>",N=d?"<th class='ui-datepicker-week-col'>"+this._get(e,"weekHeader")+"</th>":"",x=0;7>x;x++)C=(x+u)%7,N+="<th scope='col'"+((x+u+6)%7>=5?" class='ui-datepicker-week-end'":"")+">"+"<span title='"+c[C]+"'>"+p[C]+"</span></th>";for(M+=N+"</tr></thead><tbody>",A=this._getDaysInMonth(et,Z),et===e.selectedYear&&Z===e.selectedMonth&&(e.selectedDay=Math.min(e.selectedDay,A)),I=(this._getFirstDayOfMonth(et,Z)-u+7)%7,P=Math.ceil((I+A)/7),z=Q?this.maxRows>P?this.maxRows:P:P,this.maxRows=z,H=this._daylightSavingAdjust(new Date(et,Z,1-I)),F=0;z>F;F++){for(M+="<tr>",E=d?"<td class='ui-datepicker-week-col'>"+this._get(e,"calculateWeek")(H)+"</td>":"",x=0;7>x;x++)j=g?g.apply(e.input?e.input[0]:null,[H]):[!0,""],O=H.getMonth()!==Z,W=O&&!y||!j[0]||X&&X>H||$&&H>$,E+="<td class='"+((x+u+6)%7>=5?" ui-datepicker-week-end":"")+(O?" ui-datepicker-other-month":"")+(H.getTime()===D.getTime()&&Z===e.selectedMonth&&e._keyEvent||b.getTime()===H.getTime()&&b.getTime()===D.getTime()?" "+this._dayOverClass:"")+(W?" "+this._unselectableClass+" ui-state-disabled":"")+(O&&!v?"":" "+j[1]+(H.getTime()===G.getTime()?" "+this._currentClass:"")+(H.getTime()===R.getTime()?" ui-datepicker-today":""))+"'"+(O&&!v||!j[2]?"":" title='"+j[2].replace(/'/g,"&#39;")+"'")+(W?"":" data-handler='selectDay' data-event='click' data-month='"+H.getMonth()+"' data-year='"+H.getFullYear()+"'")+">"+(O&&!v?"&#xa0;":W?"<span class='ui-state-default'>"+H.getDate()+"</span>":"<a class='ui-state-default"+(H.getTime()===R.getTime()?" ui-state-highlight":"")+(H.getTime()===G.getTime()?" ui-state-active":"")+(O?" ui-priority-secondary":"")+"' href='#'>"+H.getDate()+"</a>")+"</td>",H.setDate(H.getDate()+1),H=this._daylightSavingAdjust(H);M+=E+"</tr>"}Z++,Z>11&&(Z=0,et++),M+="</tbody></table>"+(Q?"</div>"+(K[0]>0&&T===K[1]-1?"<div class='ui-datepicker-row-break'></div>":""):""),k+=M}_+=k}return _+=l,e._keyEvent=!1,_},_generateMonthYearHeader:function(e,t,i,s,n,a,o,r){var h,l,u,d,c,p,f,m,g=this._get(e,"changeMonth"),v=this._get(e,"changeYear"),y=this._get(e,"showMonthAfterYear"),b="<div class='ui-datepicker-title'>",_="";if(a||!g)_+="<span class='ui-datepicker-month'>"+o[t]+"</span>";else{for(h=s&&s.getFullYear()===i,l=n&&n.getFullYear()===i,_+="<select class='ui-datepicker-month' data-handler='selectMonth' data-event='change'>",u=0;12>u;u++)(!h||u>=s.getMonth())&&(!l||n.getMonth()>=u)&&(_+="<option value='"+u+"'"+(u===t?" selected='selected'":"")+">"+r[u]+"</option>");_+="</select>"}if(y||(b+=_+(!a&&g&&v?"":"&#xa0;")),!e.yearshtml)if(e.yearshtml="",a||!v)b+="<span class='ui-datepicker-year'>"+i+"</span>";else{for(d=this._get(e,"yearRange").split(":"),c=(new Date).getFullYear(),p=function(e){var t=e.match(/c[+\-].*/)?i+parseInt(e.substring(1),10):e.match(/[+\-].*/)?c+parseInt(e,10):parseInt(e,10);return isNaN(t)?c:t},f=p(d[0]),m=Math.max(f,p(d[1]||"")),f=s?Math.max(f,s.getFullYear()):f,m=n?Math.min(m,n.getFullYear()):m,e.yearshtml+="<select class='ui-datepicker-year' data-handler='selectYear' data-event='change'>";m>=f;f++)e.yearshtml+="<option value='"+f+"'"+(f===i?" selected='selected'":"")+">"+f+"</option>";e.yearshtml+="</select>",b+=e.yearshtml,e.yearshtml=null}return b+=this._get(e,"yearSuffix"),y&&(b+=(!a&&g&&v?"":"&#xa0;")+_),b+="</div>"},_adjustInstDate:function(e,t,i){var s=e.drawYear+("Y"===i?t:0),n=e.drawMonth+("M"===i?t:0),a=Math.min(e.selectedDay,this._getDaysInMonth(s,n))+("D"===i?t:0),o=this._restrictMinMax(e,this._daylightSavingAdjust(new Date(s,n,a)));e.selectedDay=o.getDate(),e.drawMonth=e.selectedMonth=o.getMonth(),e.drawYear=e.selectedYear=o.getFullYear(),("M"===i||"Y"===i)&&this._notifyChange(e)},_restrictMinMax:function(e,t){var i=this._getMinMaxDate(e,"min"),s=this._getMinMaxDate(e,"max"),n=i&&i>t?i:t;return s&&n>s?s:n},_notifyChange:function(e){var t=this._get(e,"onChangeMonthYear");t&&t.apply(e.input?e.input[0]:null,[e.selectedYear,e.selectedMonth+1,e])},_getNumberOfMonths:function(e){var t=this._get(e,"numberOfMonths");return null==t?[1,1]:"number"==typeof t?[1,t]:t},_getMinMaxDate:function(e,t){return this._determineDate(e,this._get(e,t+"Date"),null)},_getDaysInMonth:function(e,t){return 32-this._daylightSavingAdjust(new Date(e,t,32)).getDate()},_getFirstDayOfMonth:function(e,t){return new Date(e,t,1).getDay()},_canAdjustMonth:function(e,t,i,s){var n=this._getNumberOfMonths(e),a=this._daylightSavingAdjust(new Date(i,s+(0>t?t:n[0]*n[1]),1));return 0>t&&a.setDate(this._getDaysInMonth(a.getFullYear(),a.getMonth())),this._isInRange(e,a)},_isInRange:function(e,t){var i,s,n=this._getMinMaxDate(e,"min"),a=this._getMinMaxDate(e,"max"),o=null,r=null,h=this._get(e,"yearRange");return h&&(i=h.split(":"),s=(new Date).getFullYear(),o=parseInt(i[0],10),r=parseInt(i[1],10),i[0].match(/[+\-].*/)&&(o+=s),i[1].match(/[+\-].*/)&&(r+=s)),(!n||t.getTime()>=n.getTime())&&(!a||t.getTime()<=a.getTime())&&(!o||t.getFullYear()>=o)&&(!r||r>=t.getFullYear())},_getFormatConfig:function(e){var t=this._get(e,"shortYearCutoff");return t="string"!=typeof t?t:(new Date).getFullYear()%100+parseInt(t,10),{shortYearCutoff:t,dayNamesShort:this._get(e,"dayNamesShort"),dayNames:this._get(e,"dayNames"),monthNamesShort:this._get(e,"monthNamesShort"),monthNames:this._get(e,"monthNames")}},_formatDate:function(e,t,i,s){t||(e.currentDay=e.selectedDay,e.currentMonth=e.selectedMonth,e.currentYear=e.selectedYear);var n=t?"object"==typeof t?t:this._daylightSavingAdjust(new Date(s,i,t)):this._daylightSavingAdjust(new Date(e.currentYear,e.currentMonth,e.currentDay));return this.formatDate(this._get(e,"dateFormat"),n,this._getFormatConfig(e))}}),e.fn.datepicker=function(t){if(!this.length)return this;e.datepicker.initialized||(e(document).mousedown(e.datepicker._checkExternalClick),e.datepicker.initialized=!0),0===e("#"+e.datepicker._mainDivId).length&&e("body").append(e.datepicker.dpDiv);var i=Array.prototype.slice.call(arguments,1);return"string"!=typeof t||"isDisabled"!==t&&"getDate"!==t&&"widget"!==t?"option"===t&&2===arguments.length&&"string"==typeof arguments[1]?e.datepicker["_"+t+"Datepicker"].apply(e.datepicker,[this[0]].concat(i)):this.each(function(){"string"==typeof t?e.datepicker["_"+t+"Datepicker"].apply(e.datepicker,[this].concat(i)):e.datepicker._attachDatepicker(this,t)}):e.datepicker["_"+t+"Datepicker"].apply(e.datepicker,[this[0]].concat(i))},e.datepicker=new n,e.datepicker.initialized=!1,e.datepicker.uuid=(new Date).getTime(),e.datepicker.version="1.11.0",e.datepicker,e.widget("ui.draggable",e.ui.mouse,{version:"1.11.0",widgetEventPrefix:"drag",options:{addClasses:!0,appendTo:"parent",axis:!1,connectToSortable:!1,containment:!1,cursor:"auto",cursorAt:!1,grid:!1,handle:!1,helper:"original",iframeFix:!1,opacity:!1,refreshPositions:!1,revert:!1,revertDuration:500,scope:"default",scroll:!0,scrollSensitivity:20,scrollSpeed:20,snap:!1,snapMode:"both",snapTolerance:20,stack:!1,zIndex:!1,drag:null,start:null,stop:null},_create:function(){"original"!==this.options.helper||/^(?:r|a|f)/.test(this.element.css("position"))||(this.element[0].style.position="relative"),this.options.addClasses&&this.element.addClass("ui-draggable"),this.options.disabled&&this.element.addClass("ui-draggable-disabled"),this._setHandleClassName(),this._mouseInit()},_setOption:function(e,t){this._super(e,t),"handle"===e&&this._setHandleClassName()},_destroy:function(){return(this.helper||this.element).is(".ui-draggable-dragging")?(this.destroyOnClear=!0,void 0):(this.element.removeClass("ui-draggable ui-draggable-dragging ui-draggable-disabled"),this._removeHandleClassName(),this._mouseDestroy(),void 0)},_mouseCapture:function(t){var i=this.document[0],s=this.options;try{i.activeElement&&"body"!==i.activeElement.nodeName.toLowerCase()&&e(i.activeElement).blur()}catch(n){}return this.helper||s.disabled||e(t.target).closest(".ui-resizable-handle").length>0?!1:(this.handle=this._getHandle(t),this.handle?(e(s.iframeFix===!0?"iframe":s.iframeFix).each(function(){e("<div class='ui-draggable-iframeFix' style='background: #fff;'></div>").css({width:this.offsetWidth+"px",height:this.offsetHeight+"px",position:"absolute",opacity:"0.001",zIndex:1e3}).css(e(this).offset()).appendTo("body")}),!0):!1)},_mouseStart:function(t){var i=this.options;return this.helper=this._createHelper(t),this.helper.addClass("ui-draggable-dragging"),this._cacheHelperProportions(),e.ui.ddmanager&&(e.ui.ddmanager.current=this),this._cacheMargins(),this.cssPosition=this.helper.css("position"),this.scrollParent=this.helper.scrollParent(),this.offsetParent=this.helper.offsetParent(),this.offsetParentCssPosition=this.offsetParent.css("position"),this.offset=this.positionAbs=this.element.offset(),this.offset={top:this.offset.top-this.margins.top,left:this.offset.left-this.margins.left},this.offset.scroll=!1,e.extend(this.offset,{click:{left:t.pageX-this.offset.left,top:t.pageY-this.offset.top},parent:this._getParentOffset(),relative:this._getRelativeOffset()}),this.originalPosition=this.position=this._generatePosition(t,!1),this.originalPageX=t.pageX,this.originalPageY=t.pageY,i.cursorAt&&this._adjustOffsetFromHelper(i.cursorAt),this._setContainment(),this._trigger("start",t)===!1?(this._clear(),!1):(this._cacheHelperProportions(),e.ui.ddmanager&&!i.dropBehaviour&&e.ui.ddmanager.prepareOffsets(this,t),this._mouseDrag(t,!0),e.ui.ddmanager&&e.ui.ddmanager.dragStart(this,t),!0)},_mouseDrag:function(t,i){if("fixed"===this.offsetParentCssPosition&&(this.offset.parent=this._getParentOffset()),this.position=this._generatePosition(t,!0),this.positionAbs=this._convertPositionTo("absolute"),!i){var s=this._uiHash();if(this._trigger("drag",t,s)===!1)return this._mouseUp({}),!1;this.position=s.position}return this.helper[0].style.left=this.position.left+"px",this.helper[0].style.top=this.position.top+"px",e.ui.ddmanager&&e.ui.ddmanager.drag(this,t),!1},_mouseStop:function(t){var i=this,s=!1;return e.ui.ddmanager&&!this.options.dropBehaviour&&(s=e.ui.ddmanager.drop(this,t)),this.dropped&&(s=this.dropped,this.dropped=!1),"invalid"===this.options.revert&&!s||"valid"===this.options.revert&&s||this.options.revert===!0||e.isFunction(this.options.revert)&&this.options.revert.call(this.element,s)?e(this.helper).animate(this.originalPosition,parseInt(this.options.revertDuration,10),function(){i._trigger("stop",t)!==!1&&i._clear()}):this._trigger("stop",t)!==!1&&this._clear(),!1},_mouseUp:function(t){return e("div.ui-draggable-iframeFix").each(function(){this.parentNode.removeChild(this)}),e.ui.ddmanager&&e.ui.ddmanager.dragStop(this,t),this.element.focus(),e.ui.mouse.prototype._mouseUp.call(this,t)},cancel:function(){return this.helper.is(".ui-draggable-dragging")?this._mouseUp({}):this._clear(),this},_getHandle:function(t){return this.options.handle?!!e(t.target).closest(this.element.find(this.options.handle)).length:!0},_setHandleClassName:function(){this._removeHandleClassName(),e(this.options.handle||this.element).addClass("ui-draggable-handle")},_removeHandleClassName:function(){this.element.find(".ui-draggable-handle").addBack().removeClass("ui-draggable-handle")},_createHelper:function(t){var i=this.options,s=e.isFunction(i.helper)?e(i.helper.apply(this.element[0],[t])):"clone"===i.helper?this.element.clone().removeAttr("id"):this.element;return s.parents("body").length||s.appendTo("parent"===i.appendTo?this.element[0].parentNode:i.appendTo),s[0]===this.element[0]||/(fixed|absolute)/.test(s.css("position"))||s.css("position","absolute"),s},_adjustOffsetFromHelper:function(t){"string"==typeof t&&(t=t.split(" ")),e.isArray(t)&&(t={left:+t[0],top:+t[1]||0}),"left"in t&&(this.offset.click.left=t.left+this.margins.left),"right"in t&&(this.offset.click.left=this.helperProportions.width-t.right+this.margins.left),"top"in t&&(this.offset.click.top=t.top+this.margins.top),"bottom"in t&&(this.offset.click.top=this.helperProportions.height-t.bottom+this.margins.top)},_isRootNode:function(e){return/(html|body)/i.test(e.tagName)||e===this.document[0]},_getParentOffset:function(){var t=this.offsetParent.offset(),i=this.document[0];return"absolute"===this.cssPosition&&this.scrollParent[0]!==i&&e.contains(this.scrollParent[0],this.offsetParent[0])&&(t.left+=this.scrollParent.scrollLeft(),t.top+=this.scrollParent.scrollTop()),this._isRootNode(this.offsetParent[0])&&(t={top:0,left:0}),{top:t.top+(parseInt(this.offsetParent.css("borderTopWidth"),10)||0),left:t.left+(parseInt(this.offsetParent.css("borderLeftWidth"),10)||0)}},_getRelativeOffset:function(){if("relative"!==this.cssPosition)return{top:0,left:0};var e=this.element.position(),t=this._isRootNode(this.scrollParent[0]);return{top:e.top-(parseInt(this.helper.css("top"),10)||0)+(t?0:this.scrollParent.scrollTop()),left:e.left-(parseInt(this.helper.css("left"),10)||0)+(t?0:this.scrollParent.scrollLeft())}},_cacheMargins:function(){this.margins={left:parseInt(this.element.css("marginLeft"),10)||0,top:parseInt(this.element.css("marginTop"),10)||0,right:parseInt(this.element.css("marginRight"),10)||0,bottom:parseInt(this.element.css("marginBottom"),10)||0}},_cacheHelperProportions:function(){this.helperProportions={width:this.helper.outerWidth(),height:this.helper.outerHeight()}},_setContainment:function(){var t,i,s,n=this.options,a=this.document[0];return this.relative_container=null,n.containment?"window"===n.containment?(this.containment=[e(window).scrollLeft()-this.offset.relative.left-this.offset.parent.left,e(window).scrollTop()-this.offset.relative.top-this.offset.parent.top,e(window).scrollLeft()+e(window).width()-this.helperProportions.width-this.margins.left,e(window).scrollTop()+(e(window).height()||a.body.parentNode.scrollHeight)-this.helperProportions.height-this.margins.top],void 0):"document"===n.containment?(this.containment=[0,0,e(a).width()-this.helperProportions.width-this.margins.left,(e(a).height()||a.body.parentNode.scrollHeight)-this.helperProportions.height-this.margins.top],void 0):n.containment.constructor===Array?(this.containment=n.containment,void 0):("parent"===n.containment&&(n.containment=this.helper[0].parentNode),i=e(n.containment),s=i[0],s&&(t="hidden"!==i.css("overflow"),this.containment=[(parseInt(i.css("borderLeftWidth"),10)||0)+(parseInt(i.css("paddingLeft"),10)||0),(parseInt(i.css("borderTopWidth"),10)||0)+(parseInt(i.css("paddingTop"),10)||0),(t?Math.max(s.scrollWidth,s.offsetWidth):s.offsetWidth)-(parseInt(i.css("borderRightWidth"),10)||0)-(parseInt(i.css("paddingRight"),10)||0)-this.helperProportions.width-this.margins.left-this.margins.right,(t?Math.max(s.scrollHeight,s.offsetHeight):s.offsetHeight)-(parseInt(i.css("borderBottomWidth"),10)||0)-(parseInt(i.css("paddingBottom"),10)||0)-this.helperProportions.height-this.margins.top-this.margins.bottom],this.relative_container=i),void 0):(this.containment=null,void 0)},_convertPositionTo:function(e,t){t||(t=this.position);var i="absolute"===e?1:-1,s=this._isRootNode(this.scrollParent[0]);return{top:t.top+this.offset.relative.top*i+this.offset.parent.top*i-("fixed"===this.cssPosition?-this.offset.scroll.top:s?0:this.offset.scroll.top)*i,left:t.left+this.offset.relative.left*i+this.offset.parent.left*i-("fixed"===this.cssPosition?-this.offset.scroll.left:s?0:this.offset.scroll.left)*i}
-},_generatePosition:function(e,t){var i,s,n,a,o=this.options,r=this._isRootNode(this.scrollParent[0]),h=e.pageX,l=e.pageY;return r&&this.offset.scroll||(this.offset.scroll={top:this.scrollParent.scrollTop(),left:this.scrollParent.scrollLeft()}),t&&(this.containment&&(this.relative_container?(s=this.relative_container.offset(),i=[this.containment[0]+s.left,this.containment[1]+s.top,this.containment[2]+s.left,this.containment[3]+s.top]):i=this.containment,e.pageX-this.offset.click.left<i[0]&&(h=i[0]+this.offset.click.left),e.pageY-this.offset.click.top<i[1]&&(l=i[1]+this.offset.click.top),e.pageX-this.offset.click.left>i[2]&&(h=i[2]+this.offset.click.left),e.pageY-this.offset.click.top>i[3]&&(l=i[3]+this.offset.click.top)),o.grid&&(n=o.grid[1]?this.originalPageY+Math.round((l-this.originalPageY)/o.grid[1])*o.grid[1]:this.originalPageY,l=i?n-this.offset.click.top>=i[1]||n-this.offset.click.top>i[3]?n:n-this.offset.click.top>=i[1]?n-o.grid[1]:n+o.grid[1]:n,a=o.grid[0]?this.originalPageX+Math.round((h-this.originalPageX)/o.grid[0])*o.grid[0]:this.originalPageX,h=i?a-this.offset.click.left>=i[0]||a-this.offset.click.left>i[2]?a:a-this.offset.click.left>=i[0]?a-o.grid[0]:a+o.grid[0]:a),"y"===o.axis&&(h=this.originalPageX),"x"===o.axis&&(l=this.originalPageY)),{top:l-this.offset.click.top-this.offset.relative.top-this.offset.parent.top+("fixed"===this.cssPosition?-this.offset.scroll.top:r?0:this.offset.scroll.top),left:h-this.offset.click.left-this.offset.relative.left-this.offset.parent.left+("fixed"===this.cssPosition?-this.offset.scroll.left:r?0:this.offset.scroll.left)}},_clear:function(){this.helper.removeClass("ui-draggable-dragging"),this.helper[0]===this.element[0]||this.cancelHelperRemoval||this.helper.remove(),this.helper=null,this.cancelHelperRemoval=!1,this.destroyOnClear&&this.destroy()},_trigger:function(t,i,s){return s=s||this._uiHash(),e.ui.plugin.call(this,t,[i,s,this],!0),"drag"===t&&(this.positionAbs=this._convertPositionTo("absolute")),e.Widget.prototype._trigger.call(this,t,i,s)},plugins:{},_uiHash:function(){return{helper:this.helper,position:this.position,originalPosition:this.originalPosition,offset:this.positionAbs}}}),e.ui.plugin.add("draggable","connectToSortable",{start:function(t,i,s){var n=s.options,a=e.extend({},i,{item:s.element});s.sortables=[],e(n.connectToSortable).each(function(){var i=e(this).sortable("instance");i&&!i.options.disabled&&(s.sortables.push({instance:i,shouldRevert:i.options.revert}),i.refreshPositions(),i._trigger("activate",t,a))})},stop:function(t,i,s){var n=e.extend({},i,{item:s.element});e.each(s.sortables,function(){this.instance.isOver?(this.instance.isOver=0,s.cancelHelperRemoval=!0,this.instance.cancelHelperRemoval=!1,this.shouldRevert&&(this.instance.options.revert=this.shouldRevert),this.instance._mouseStop(t),this.instance.options.helper=this.instance.options._helper,"original"===s.options.helper&&this.instance.currentItem.css({top:"auto",left:"auto"})):(this.instance.cancelHelperRemoval=!1,this.instance._trigger("deactivate",t,n))})},drag:function(t,i,s){var n=this;e.each(s.sortables,function(){var a=!1,o=this;this.instance.positionAbs=s.positionAbs,this.instance.helperProportions=s.helperProportions,this.instance.offset.click=s.offset.click,this.instance._intersectsWith(this.instance.containerCache)&&(a=!0,e.each(s.sortables,function(){return this.instance.positionAbs=s.positionAbs,this.instance.helperProportions=s.helperProportions,this.instance.offset.click=s.offset.click,this!==o&&this.instance._intersectsWith(this.instance.containerCache)&&e.contains(o.instance.element[0],this.instance.element[0])&&(a=!1),a})),a?(this.instance.isOver||(this.instance.isOver=1,this.instance.currentItem=e(n).clone().removeAttr("id").appendTo(this.instance.element).data("ui-sortable-item",!0),this.instance.options._helper=this.instance.options.helper,this.instance.options.helper=function(){return i.helper[0]},t.target=this.instance.currentItem[0],this.instance._mouseCapture(t,!0),this.instance._mouseStart(t,!0,!0),this.instance.offset.click.top=s.offset.click.top,this.instance.offset.click.left=s.offset.click.left,this.instance.offset.parent.left-=s.offset.parent.left-this.instance.offset.parent.left,this.instance.offset.parent.top-=s.offset.parent.top-this.instance.offset.parent.top,s._trigger("toSortable",t),s.dropped=this.instance.element,s.currentItem=s.element,this.instance.fromOutside=s),this.instance.currentItem&&this.instance._mouseDrag(t)):this.instance.isOver&&(this.instance.isOver=0,this.instance.cancelHelperRemoval=!0,this.instance.options.revert=!1,this.instance._trigger("out",t,this.instance._uiHash(this.instance)),this.instance._mouseStop(t,!0),this.instance.options.helper=this.instance.options._helper,this.instance.currentItem.remove(),this.instance.placeholder&&this.instance.placeholder.remove(),s._trigger("fromSortable",t),s.dropped=!1)})}}),e.ui.plugin.add("draggable","cursor",{start:function(t,i,s){var n=e("body"),a=s.options;n.css("cursor")&&(a._cursor=n.css("cursor")),n.css("cursor",a.cursor)},stop:function(t,i,s){var n=s.options;n._cursor&&e("body").css("cursor",n._cursor)}}),e.ui.plugin.add("draggable","opacity",{start:function(t,i,s){var n=e(i.helper),a=s.options;n.css("opacity")&&(a._opacity=n.css("opacity")),n.css("opacity",a.opacity)},stop:function(t,i,s){var n=s.options;n._opacity&&e(i.helper).css("opacity",n._opacity)}}),e.ui.plugin.add("draggable","scroll",{start:function(e,t,i){i.scrollParent[0]!==i.document[0]&&"HTML"!==i.scrollParent[0].tagName&&(i.overflowOffset=i.scrollParent.offset())},drag:function(t,i,s){var n=s.options,a=!1,o=s.document[0];s.scrollParent[0]!==o&&"HTML"!==s.scrollParent[0].tagName?(n.axis&&"x"===n.axis||(s.overflowOffset.top+s.scrollParent[0].offsetHeight-t.pageY<n.scrollSensitivity?s.scrollParent[0].scrollTop=a=s.scrollParent[0].scrollTop+n.scrollSpeed:t.pageY-s.overflowOffset.top<n.scrollSensitivity&&(s.scrollParent[0].scrollTop=a=s.scrollParent[0].scrollTop-n.scrollSpeed)),n.axis&&"y"===n.axis||(s.overflowOffset.left+s.scrollParent[0].offsetWidth-t.pageX<n.scrollSensitivity?s.scrollParent[0].scrollLeft=a=s.scrollParent[0].scrollLeft+n.scrollSpeed:t.pageX-s.overflowOffset.left<n.scrollSensitivity&&(s.scrollParent[0].scrollLeft=a=s.scrollParent[0].scrollLeft-n.scrollSpeed))):(n.axis&&"x"===n.axis||(t.pageY-e(o).scrollTop()<n.scrollSensitivity?a=e(o).scrollTop(e(o).scrollTop()-n.scrollSpeed):e(window).height()-(t.pageY-e(o).scrollTop())<n.scrollSensitivity&&(a=e(o).scrollTop(e(o).scrollTop()+n.scrollSpeed))),n.axis&&"y"===n.axis||(t.pageX-e(o).scrollLeft()<n.scrollSensitivity?a=e(o).scrollLeft(e(o).scrollLeft()-n.scrollSpeed):e(window).width()-(t.pageX-e(o).scrollLeft())<n.scrollSensitivity&&(a=e(o).scrollLeft(e(o).scrollLeft()+n.scrollSpeed)))),a!==!1&&e.ui.ddmanager&&!n.dropBehaviour&&e.ui.ddmanager.prepareOffsets(s,t)}}),e.ui.plugin.add("draggable","snap",{start:function(t,i,s){var n=s.options;s.snapElements=[],e(n.snap.constructor!==String?n.snap.items||":data(ui-draggable)":n.snap).each(function(){var t=e(this),i=t.offset();this!==s.element[0]&&s.snapElements.push({item:this,width:t.outerWidth(),height:t.outerHeight(),top:i.top,left:i.left})})},drag:function(t,i,s){var n,a,o,r,h,l,u,d,c,p,f=s.options,m=f.snapTolerance,g=i.offset.left,v=g+s.helperProportions.width,y=i.offset.top,b=y+s.helperProportions.height;for(c=s.snapElements.length-1;c>=0;c--)h=s.snapElements[c].left,l=h+s.snapElements[c].width,u=s.snapElements[c].top,d=u+s.snapElements[c].height,h-m>v||g>l+m||u-m>b||y>d+m||!e.contains(s.snapElements[c].item.ownerDocument,s.snapElements[c].item)?(s.snapElements[c].snapping&&s.options.snap.release&&s.options.snap.release.call(s.element,t,e.extend(s._uiHash(),{snapItem:s.snapElements[c].item})),s.snapElements[c].snapping=!1):("inner"!==f.snapMode&&(n=m>=Math.abs(u-b),a=m>=Math.abs(d-y),o=m>=Math.abs(h-v),r=m>=Math.abs(l-g),n&&(i.position.top=s._convertPositionTo("relative",{top:u-s.helperProportions.height,left:0}).top-s.margins.top),a&&(i.position.top=s._convertPositionTo("relative",{top:d,left:0}).top-s.margins.top),o&&(i.position.left=s._convertPositionTo("relative",{top:0,left:h-s.helperProportions.width}).left-s.margins.left),r&&(i.position.left=s._convertPositionTo("relative",{top:0,left:l}).left-s.margins.left)),p=n||a||o||r,"outer"!==f.snapMode&&(n=m>=Math.abs(u-y),a=m>=Math.abs(d-b),o=m>=Math.abs(h-g),r=m>=Math.abs(l-v),n&&(i.position.top=s._convertPositionTo("relative",{top:u,left:0}).top-s.margins.top),a&&(i.position.top=s._convertPositionTo("relative",{top:d-s.helperProportions.height,left:0}).top-s.margins.top),o&&(i.position.left=s._convertPositionTo("relative",{top:0,left:h}).left-s.margins.left),r&&(i.position.left=s._convertPositionTo("relative",{top:0,left:l-s.helperProportions.width}).left-s.margins.left)),!s.snapElements[c].snapping&&(n||a||o||r||p)&&s.options.snap.snap&&s.options.snap.snap.call(s.element,t,e.extend(s._uiHash(),{snapItem:s.snapElements[c].item})),s.snapElements[c].snapping=n||a||o||r||p)}}),e.ui.plugin.add("draggable","stack",{start:function(t,i,s){var n,a=s.options,o=e.makeArray(e(a.stack)).sort(function(t,i){return(parseInt(e(t).css("zIndex"),10)||0)-(parseInt(e(i).css("zIndex"),10)||0)});o.length&&(n=parseInt(e(o[0]).css("zIndex"),10)||0,e(o).each(function(t){e(this).css("zIndex",n+t)}),this.css("zIndex",n+o.length))}}),e.ui.plugin.add("draggable","zIndex",{start:function(t,i,s){var n=e(i.helper),a=s.options;n.css("zIndex")&&(a._zIndex=n.css("zIndex")),n.css("zIndex",a.zIndex)},stop:function(t,i,s){var n=s.options;n._zIndex&&e(i.helper).css("zIndex",n._zIndex)}}),e.ui.draggable,e.widget("ui.resizable",e.ui.mouse,{version:"1.11.0",widgetEventPrefix:"resize",options:{alsoResize:!1,animate:!1,animateDuration:"slow",animateEasing:"swing",aspectRatio:!1,autoHide:!1,containment:!1,ghost:!1,grid:!1,handles:"e,s,se",helper:!1,maxHeight:null,maxWidth:null,minHeight:10,minWidth:10,zIndex:90,resize:null,start:null,stop:null},_num:function(e){return parseInt(e,10)||0},_isNumber:function(e){return!isNaN(parseInt(e,10))},_hasScroll:function(t,i){if("hidden"===e(t).css("overflow"))return!1;var s=i&&"left"===i?"scrollLeft":"scrollTop",n=!1;return t[s]>0?!0:(t[s]=1,n=t[s]>0,t[s]=0,n)},_create:function(){var t,i,s,n,a,o=this,r=this.options;if(this.element.addClass("ui-resizable"),e.extend(this,{_aspectRatio:!!r.aspectRatio,aspectRatio:r.aspectRatio,originalElement:this.element,_proportionallyResizeElements:[],_helper:r.helper||r.ghost||r.animate?r.helper||"ui-resizable-helper":null}),this.element[0].nodeName.match(/canvas|textarea|input|select|button|img/i)&&(this.element.wrap(e("<div class='ui-wrapper' style='overflow: hidden;'></div>").css({position:this.element.css("position"),width:this.element.outerWidth(),height:this.element.outerHeight(),top:this.element.css("top"),left:this.element.css("left")})),this.element=this.element.parent().data("ui-resizable",this.element.resizable("instance")),this.elementIsWrapper=!0,this.element.css({marginLeft:this.originalElement.css("marginLeft"),marginTop:this.originalElement.css("marginTop"),marginRight:this.originalElement.css("marginRight"),marginBottom:this.originalElement.css("marginBottom")}),this.originalElement.css({marginLeft:0,marginTop:0,marginRight:0,marginBottom:0}),this.originalResizeStyle=this.originalElement.css("resize"),this.originalElement.css("resize","none"),this._proportionallyResizeElements.push(this.originalElement.css({position:"static",zoom:1,display:"block"})),this.originalElement.css({margin:this.originalElement.css("margin")}),this._proportionallyResize()),this.handles=r.handles||(e(".ui-resizable-handle",this.element).length?{n:".ui-resizable-n",e:".ui-resizable-e",s:".ui-resizable-s",w:".ui-resizable-w",se:".ui-resizable-se",sw:".ui-resizable-sw",ne:".ui-resizable-ne",nw:".ui-resizable-nw"}:"e,s,se"),this.handles.constructor===String)for("all"===this.handles&&(this.handles="n,e,s,w,se,sw,ne,nw"),t=this.handles.split(","),this.handles={},i=0;t.length>i;i++)s=e.trim(t[i]),a="ui-resizable-"+s,n=e("<div class='ui-resizable-handle "+a+"'></div>"),n.css({zIndex:r.zIndex}),"se"===s&&n.addClass("ui-icon ui-icon-gripsmall-diagonal-se"),this.handles[s]=".ui-resizable-"+s,this.element.append(n);this._renderAxis=function(t){var i,s,n,a;t=t||this.element;for(i in this.handles)this.handles[i].constructor===String&&(this.handles[i]=this.element.children(this.handles[i]).first().show()),this.elementIsWrapper&&this.originalElement[0].nodeName.match(/textarea|input|select|button/i)&&(s=e(this.handles[i],this.element),a=/sw|ne|nw|se|n|s/.test(i)?s.outerHeight():s.outerWidth(),n=["padding",/ne|nw|n/.test(i)?"Top":/se|sw|s/.test(i)?"Bottom":/^e$/.test(i)?"Right":"Left"].join(""),t.css(n,a),this._proportionallyResize()),e(this.handles[i]).length},this._renderAxis(this.element),this._handles=e(".ui-resizable-handle",this.element).disableSelection(),this._handles.mouseover(function(){o.resizing||(this.className&&(n=this.className.match(/ui-resizable-(se|sw|ne|nw|n|e|s|w)/i)),o.axis=n&&n[1]?n[1]:"se")}),r.autoHide&&(this._handles.hide(),e(this.element).addClass("ui-resizable-autohide").mouseenter(function(){r.disabled||(e(this).removeClass("ui-resizable-autohide"),o._handles.show())}).mouseleave(function(){r.disabled||o.resizing||(e(this).addClass("ui-resizable-autohide"),o._handles.hide())})),this._mouseInit()},_destroy:function(){this._mouseDestroy();var t,i=function(t){e(t).removeClass("ui-resizable ui-resizable-disabled ui-resizable-resizing").removeData("resizable").removeData("ui-resizable").unbind(".resizable").find(".ui-resizable-handle").remove()};return this.elementIsWrapper&&(i(this.element),t=this.element,this.originalElement.css({position:t.css("position"),width:t.outerWidth(),height:t.outerHeight(),top:t.css("top"),left:t.css("left")}).insertAfter(t),t.remove()),this.originalElement.css("resize",this.originalResizeStyle),i(this.originalElement),this},_mouseCapture:function(t){var i,s,n=!1;for(i in this.handles)s=e(this.handles[i])[0],(s===t.target||e.contains(s,t.target))&&(n=!0);return!this.options.disabled&&n},_mouseStart:function(t){var i,s,n,a=this.options,o=this.element;return this.resizing=!0,this._renderProxy(),i=this._num(this.helper.css("left")),s=this._num(this.helper.css("top")),a.containment&&(i+=e(a.containment).scrollLeft()||0,s+=e(a.containment).scrollTop()||0),this.offset=this.helper.offset(),this.position={left:i,top:s},this.size=this._helper?{width:this.helper.width(),height:this.helper.height()}:{width:o.width(),height:o.height()},this.originalSize=this._helper?{width:o.outerWidth(),height:o.outerHeight()}:{width:o.width(),height:o.height()},this.originalPosition={left:i,top:s},this.sizeDiff={width:o.outerWidth()-o.width(),height:o.outerHeight()-o.height()},this.originalMousePosition={left:t.pageX,top:t.pageY},this.aspectRatio="number"==typeof a.aspectRatio?a.aspectRatio:this.originalSize.width/this.originalSize.height||1,n=e(".ui-resizable-"+this.axis).css("cursor"),e("body").css("cursor","auto"===n?this.axis+"-resize":n),o.addClass("ui-resizable-resizing"),this._propagate("start",t),!0},_mouseDrag:function(t){var i,s=this.helper,n={},a=this.originalMousePosition,o=this.axis,r=t.pageX-a.left||0,h=t.pageY-a.top||0,l=this._change[o];return this.prevPosition={top:this.position.top,left:this.position.left},this.prevSize={width:this.size.width,height:this.size.height},l?(i=l.apply(this,[t,r,h]),this._updateVirtualBoundaries(t.shiftKey),(this._aspectRatio||t.shiftKey)&&(i=this._updateRatio(i,t)),i=this._respectSize(i,t),this._updateCache(i),this._propagate("resize",t),this.position.top!==this.prevPosition.top&&(n.top=this.position.top+"px"),this.position.left!==this.prevPosition.left&&(n.left=this.position.left+"px"),this.size.width!==this.prevSize.width&&(n.width=this.size.width+"px"),this.size.height!==this.prevSize.height&&(n.height=this.size.height+"px"),s.css(n),!this._helper&&this._proportionallyResizeElements.length&&this._proportionallyResize(),e.isEmptyObject(n)||this._trigger("resize",t,this.ui()),!1):!1},_mouseStop:function(t){this.resizing=!1;var i,s,n,a,o,r,h,l=this.options,u=this;return this._helper&&(i=this._proportionallyResizeElements,s=i.length&&/textarea/i.test(i[0].nodeName),n=s&&this._hasScroll(i[0],"left")?0:u.sizeDiff.height,a=s?0:u.sizeDiff.width,o={width:u.helper.width()-a,height:u.helper.height()-n},r=parseInt(u.element.css("left"),10)+(u.position.left-u.originalPosition.left)||null,h=parseInt(u.element.css("top"),10)+(u.position.top-u.originalPosition.top)||null,l.animate||this.element.css(e.extend(o,{top:h,left:r})),u.helper.height(u.size.height),u.helper.width(u.size.width),this._helper&&!l.animate&&this._proportionallyResize()),e("body").css("cursor","auto"),this.element.removeClass("ui-resizable-resizing"),this._propagate("stop",t),this._helper&&this.helper.remove(),!1},_updateVirtualBoundaries:function(e){var t,i,s,n,a,o=this.options;a={minWidth:this._isNumber(o.minWidth)?o.minWidth:0,maxWidth:this._isNumber(o.maxWidth)?o.maxWidth:1/0,minHeight:this._isNumber(o.minHeight)?o.minHeight:0,maxHeight:this._isNumber(o.maxHeight)?o.maxHeight:1/0},(this._aspectRatio||e)&&(t=a.minHeight*this.aspectRatio,s=a.minWidth/this.aspectRatio,i=a.maxHeight*this.aspectRatio,n=a.maxWidth/this.aspectRatio,t>a.minWidth&&(a.minWidth=t),s>a.minHeight&&(a.minHeight=s),a.maxWidth>i&&(a.maxWidth=i),a.maxHeight>n&&(a.maxHeight=n)),this._vBoundaries=a},_updateCache:function(e){this.offset=this.helper.offset(),this._isNumber(e.left)&&(this.position.left=e.left),this._isNumber(e.top)&&(this.position.top=e.top),this._isNumber(e.height)&&(this.size.height=e.height),this._isNumber(e.width)&&(this.size.width=e.width)},_updateRatio:function(e){var t=this.position,i=this.size,s=this.axis;return this._isNumber(e.height)?e.width=e.height*this.aspectRatio:this._isNumber(e.width)&&(e.height=e.width/this.aspectRatio),"sw"===s&&(e.left=t.left+(i.width-e.width),e.top=null),"nw"===s&&(e.top=t.top+(i.height-e.height),e.left=t.left+(i.width-e.width)),e},_respectSize:function(e){var t=this._vBoundaries,i=this.axis,s=this._isNumber(e.width)&&t.maxWidth&&t.maxWidth<e.width,n=this._isNumber(e.height)&&t.maxHeight&&t.maxHeight<e.height,a=this._isNumber(e.width)&&t.minWidth&&t.minWidth>e.width,o=this._isNumber(e.height)&&t.minHeight&&t.minHeight>e.height,r=this.originalPosition.left+this.originalSize.width,h=this.position.top+this.size.height,l=/sw|nw|w/.test(i),u=/nw|ne|n/.test(i);return a&&(e.width=t.minWidth),o&&(e.height=t.minHeight),s&&(e.width=t.maxWidth),n&&(e.height=t.maxHeight),a&&l&&(e.left=r-t.minWidth),s&&l&&(e.left=r-t.maxWidth),o&&u&&(e.top=h-t.minHeight),n&&u&&(e.top=h-t.maxHeight),e.width||e.height||e.left||!e.top?e.width||e.height||e.top||!e.left||(e.left=null):e.top=null,e},_proportionallyResize:function(){if(this._proportionallyResizeElements.length){var e,t,i,s,n,a=this.helper||this.element;for(e=0;this._proportionallyResizeElements.length>e;e++){if(n=this._proportionallyResizeElements[e],!this.borderDif)for(this.borderDif=[],i=[n.css("borderTopWidth"),n.css("borderRightWidth"),n.css("borderBottomWidth"),n.css("borderLeftWidth")],s=[n.css("paddingTop"),n.css("paddingRight"),n.css("paddingBottom"),n.css("paddingLeft")],t=0;i.length>t;t++)this.borderDif[t]=(parseInt(i[t],10)||0)+(parseInt(s[t],10)||0);n.css({height:a.height()-this.borderDif[0]-this.borderDif[2]||0,width:a.width()-this.borderDif[1]-this.borderDif[3]||0})}}},_renderProxy:function(){var t=this.element,i=this.options;this.elementOffset=t.offset(),this._helper?(this.helper=this.helper||e("<div style='overflow:hidden;'></div>"),this.helper.addClass(this._helper).css({width:this.element.outerWidth()-1,height:this.element.outerHeight()-1,position:"absolute",left:this.elementOffset.left+"px",top:this.elementOffset.top+"px",zIndex:++i.zIndex}),this.helper.appendTo("body").disableSelection()):this.helper=this.element},_change:{e:function(e,t){return{width:this.originalSize.width+t}},w:function(e,t){var i=this.originalSize,s=this.originalPosition;return{left:s.left+t,width:i.width-t}},n:function(e,t,i){var s=this.originalSize,n=this.originalPosition;return{top:n.top+i,height:s.height-i}},s:function(e,t,i){return{height:this.originalSize.height+i}},se:function(t,i,s){return e.extend(this._change.s.apply(this,arguments),this._change.e.apply(this,[t,i,s]))},sw:function(t,i,s){return 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t,i=this;this.element.addClass("ui-selectable"),this.dragged=!1,this.refresh=function(){t=e(i.options.filter,i.element[0]),t.addClass("ui-selectee"),t.each(function(){var t=e(this),i=t.offset();e.data(this,"selectable-item",{element:this,$element:t,left:i.left,top:i.top,right:i.left+t.outerWidth(),bottom:i.top+t.outerHeight(),startselected:!1,selected:t.hasClass("ui-selected"),selecting:t.hasClass("ui-selecting"),unselecting:t.hasClass("ui-unselecting")})})},this.refresh(),this.selectees=t.addClass("ui-selectee"),this._mouseInit(),this.helper=e("<div class='ui-selectable-helper'></div>")},_destroy:function(){this.selectees.removeClass("ui-selectee").removeData("selectable-item"),this.element.removeClass("ui-selectable ui-selectable-disabled"),this._mouseDestroy()},_mouseStart:function(t){var i=this,s=this.options;this.opos=[t.pageX,t.pageY],this.options.disabled||(this.selectees=e(s.filter,this.element[0]),this._trigger("start",t),e(s.appendTo).append(this.helper),this.helper.css({left:t.pageX,top:t.pageY,width:0,height:0}),s.autoRefresh&&this.refresh(),this.selectees.filter(".ui-selected").each(function(){var s=e.data(this,"selectable-item");s.startselected=!0,t.metaKey||t.ctrlKey||(s.$element.removeClass("ui-selected"),s.selected=!1,s.$element.addClass("ui-unselecting"),s.unselecting=!0,i._trigger("unselecting",t,{unselecting:s.element}))}),e(t.target).parents().addBack().each(function(){var s,n=e.data(this,"selectable-item");return n?(s=!t.metaKey&&!t.ctrlKey||!n.$element.hasClass("ui-selected"),n.$element.removeClass(s?"ui-unselecting":"ui-selected").addClass(s?"ui-selecting":"ui-unselecting"),n.unselecting=!s,n.selecting=s,n.selected=s,s?i._trigger("selecting",t,{selecting:n.element}):i._trigger("unselecting",t,{unselecting:n.element}),!1):void 0}))},_mouseDrag:function(t){if(this.dragged=!0,!this.options.disabled){var i,s=this,n=this.options,a=this.opos[0],o=this.opos[1],r=t.pageX,h=t.pageY;return a>r&&(i=r,r=a,a=i),o>h&&(i=h,h=o,o=i),this.helper.css({left:a,top:o,width:r-a,height:h-o}),this.selectees.each(function(){var i=e.data(this,"selectable-item"),l=!1;i&&i.element!==s.element[0]&&("touch"===n.tolerance?l=!(i.left>r||a>i.right||i.top>h||o>i.bottom):"fit"===n.tolerance&&(l=i.left>a&&r>i.right&&i.top>o&&h>i.bottom),l?(i.selected&&(i.$element.removeClass("ui-selected"),i.selected=!1),i.unselecting&&(i.$element.removeClass("ui-unselecting"),i.unselecting=!1),i.selecting||(i.$element.addClass("ui-selecting"),i.selecting=!0,s._trigger("selecting",t,{selecting:i.element}))):(i.selecting&&((t.metaKey||t.ctrlKey)&&i.startselected?(i.$element.removeClass("ui-selecting"),i.selecting=!1,i.$element.addClass("ui-selected"),i.selected=!0):(i.$element.removeClass("ui-selecting"),i.selecting=!1,i.startselected&&(i.$element.addClass("ui-unselecting"),i.unselecting=!0),s._trigger("unselecting",t,{unselecting:i.element}))),i.selected&&(t.metaKey||t.ctrlKey||i.startselected||(i.$element.removeClass("ui-selected"),i.selected=!1,i.$element.addClass("ui-unselecting"),i.unselecting=!0,s._trigger("unselecting",t,{unselecting:i.element})))))}),!1}},_mouseStop:function(t){var i=this;return this.dragged=!1,e(".ui-unselecting",this.element[0]).each(function(){var s=e.data(this,"selectable-item");s.$element.removeClass("ui-unselecting"),s.unselecting=!1,s.startselected=!1,i._trigger("unselected",t,{unselected:s.element})}),e(".ui-selecting",this.element[0]).each(function(){var s=e.data(this,"selectable-item");s.$element.removeClass("ui-selecting").addClass("ui-selected"),s.selecting=!1,s.selected=!0,s.startselected=!0,i._trigger("selected",t,{selected:s.element})}),this._trigger("stop",t),this.helper.remove(),!1}}),e.widget("ui.selectmenu",{version:"1.11.0",defaultElement:"<select>",options:{appendTo:null,disabled:null,icons:{button:"ui-icon-triangle-1-s"},position:{my:"left top",at:"left bottom",collision:"none"},width:null,change:null,close:null,focus:null,open:null,select:null},_create:function(){var e=this.element.uniqueId().attr("id");this.ids={element:e,button:e+"-button",menu:e+"-menu"},this._drawButton(),this._drawMenu(),this.options.disabled&&this.disable()},_drawButton:function(){var t=this,i=this.element.attr("tabindex");this.label=e("label[for='"+this.ids.element+"']").attr("for",this.ids.button),this._on(this.label,{click:function(e){this.button.focus(),e.preventDefault()}}),this.element.hide(),this.button=e("<span>",{"class":"ui-selectmenu-button ui-widget ui-state-default ui-corner-all",tabindex:i||this.options.disabled?-1:0,id:this.ids.button,role:"combobox","aria-expanded":"false","aria-autocomplete":"list","aria-owns":this.ids.menu,"aria-haspopup":"true"}).insertAfter(this.element),e("<span>",{"class":"ui-icon "+this.options.icons.button}).prependTo(this.button),this.buttonText=e("<span>",{"class":"ui-selectmenu-text"}).appendTo(this.button),this._setText(this.buttonText,this.element.find("option:selected").text()),this._setOption("width",this.options.width),this._on(this.button,this._buttonEvents),this.button.one("focusin",function(){t.menuItems||t._refreshMenu()}),this._hoverable(this.button),this._focusable(this.button)},_drawMenu:function(){var t=this;this.menu=e("<ul>",{"aria-hidden":"true","aria-labelledby":this.ids.button,id:this.ids.menu}),this.menuWrap=e("<div>",{"class":"ui-selectmenu-menu ui-front"}).append(this.menu).appendTo(this._appendTo()),this.menuInstance=this.menu.menu({role:"listbox",select:function(e,i){e.preventDefault(),t._select(i.item.data("ui-selectmenu-item"),e)},focus:function(e,i){var s=i.item.data("ui-selectmenu-item");null!=t.focusIndex&&s.index!==t.focusIndex&&(t._trigger("focus",e,{item:s}),t.isOpen||t._select(s,e)),t.focusIndex=s.index,t.button.attr("aria-activedescendant",t.menuItems.eq(s.index).attr("id"))}}).menu("instance"),this.menu.addClass("ui-corner-bottom").removeClass("ui-corner-all"),this.menuInstance._off(this.menu,"mouseleave"),this.menuInstance._closeOnDocumentClick=function(){return!1},this.menuInstance._isDivider=function(){return!1}},refresh:function(){this._refreshMenu(),this._setText(this.buttonText,this._getSelectedItem().text()),this._setOption("width",this.options.width)},_refreshMenu:function(){this.menu.empty();var e,t=this.element.find("option");t.length&&(this._parseOptions(t),this._renderMenu(this.menu,this.items),this.menuInstance.refresh(),this.menuItems=this.menu.find("li").not(".ui-selectmenu-optgroup"),e=this._getSelectedItem(),this.menuInstance.focus(null,e),this._setAria(e.data("ui-selectmenu-item")),this._setOption("disabled",this.element.prop("disabled")))},open:function(e){this.options.disabled||(this.menuItems?(this.menu.find(".ui-state-focus").removeClass("ui-state-focus"),this.menuInstance.focus(null,this._getSelectedItem())):this._refreshMenu(),this.isOpen=!0,this._toggleAttr(),this._resizeMenu(),this._position(),this._on(this.document,this._documentClick),this._trigger("open",e))},_position:function(){this.menuWrap.position(e.extend({of:this.button},this.options.position))},close:function(e){this.isOpen&&(this.isOpen=!1,this._toggleAttr(),this._off(this.document),this._trigger("close",e))},widget:function(){return this.button},menuWidget:function(){return this.menu},_renderMenu:function(t,i){var s=this,n="";e.each(i,function(i,a){a.optgroup!==n&&(e("<li>",{"class":"ui-selectmenu-optgroup ui-menu-divider"+(a.element.parent("optgroup").prop("disabled")?" ui-state-disabled":""),text:a.optgroup}).appendTo(t),n=a.optgroup),s._renderItemData(t,a)})},_renderItemData:function(e,t){return this._renderItem(e,t).data("ui-selectmenu-item",t)},_renderItem:function(t,i){var s=e("<li>");return i.disabled&&s.addClass("ui-state-disabled"),this._setText(s,i.label),s.appendTo(t)},_setText:function(e,t){t?e.text(t):e.html("&#160;")},_move:function(e,t){var i,s,n=".ui-menu-item";this.isOpen?i=this.menuItems.eq(this.focusIndex):(i=this.menuItems.eq(this.element[0].selectedIndex),n+=":not(.ui-state-disabled)"),s="first"===e||"last"===e?i["first"===e?"prevAll":"nextAll"](n).eq(-1):i[e+"All"](n).eq(0),s.length&&this.menuInstance.focus(t,s)},_getSelectedItem:function(){return this.menuItems.eq(this.element[0].selectedIndex)},_toggle:function(e){this[this.isOpen?"close":"open"](e)},_documentClick:{mousedown:function(t){this.isOpen&&(e(t.target).closest(".ui-selectmenu-menu, #"+this.ids.button).length||this.close(t))}},_buttonEvents:{click:"_toggle",keydown:function(t){var i=!0;switch(t.keyCode){case e.ui.keyCode.TAB:case e.ui.keyCode.ESCAPE:this.close(t),i=!1;break;case e.ui.keyCode.ENTER:this.isOpen&&this._selectFocusedItem(t);break;case e.ui.keyCode.UP:t.altKey?this._toggle(t):this._move("prev",t);break;case e.ui.keyCode.DOWN:t.altKey?this._toggle(t):this._move("next",t);break;case e.ui.keyCode.SPACE:this.isOpen?this._selectFocusedItem(t):this._toggle(t);break;case e.ui.keyCode.LEFT:this._move("prev",t);break;case e.ui.keyCode.RIGHT:this._move("next",t);break;case e.ui.keyCode.HOME:case e.ui.keyCode.PAGE_UP:this._move("first",t);break;case e.ui.keyCode.END:case e.ui.keyCode.PAGE_DOWN:this._move("last",t);break;default:this.menu.trigger(t),i=!1}i&&t.preventDefault()}},_selectFocusedItem:function(e){var t=this.menuItems.eq(this.focusIndex);t.hasClass("ui-state-disabled")||this._select(t.data("ui-selectmenu-item"),e)},_select:function(e,t){var i=this.element[0].selectedIndex;this.element[0].selectedIndex=e.index,this._setText(this.buttonText,e.label),this._setAria(e),this._trigger("select",t,{item:e}),e.index!==i&&this._trigger("change",t,{item:e}),this.close(t)},_setAria:function(e){var t=this.menuItems.eq(e.index).attr("id");this.button.attr({"aria-labelledby":t,"aria-activedescendant":t}),this.menu.attr("aria-activedescendant",t)},_setOption:function(e,t){"icons"===e&&this.button.find("span.ui-icon").removeClass(this.options.icons.button).addClass(t.button),this._super(e,t),"appendTo"===e&&this.menuWrap.appendTo(this._appendTo()),"disabled"===e&&(this.menuInstance.option("disabled",t),this.button.toggleClass("ui-state-disabled",t).attr("aria-disabled",t),this.element.prop("disabled",t),t?(this.button.attr("tabindex",-1),this.close()):this.button.attr("tabindex",0)),"width"===e&&(t||(t=this.element.outerWidth()),this.button.outerWidth(t))},_appendTo:function(){var t=this.options.appendTo;return t&&(t=t.jquery||t.nodeType?e(t):this.document.find(t).eq(0)),t&&t[0]||(t=this.element.closest(".ui-front")),t.length||(t=this.document[0].body),t},_toggleAttr:function(){this.button.toggleClass("ui-corner-top",this.isOpen).toggleClass("ui-corner-all",!this.isOpen).attr("aria-expanded",this.isOpen),this.menuWrap.toggleClass("ui-selectmenu-open",this.isOpen),this.menu.attr("aria-hidden",!this.isOpen)},_resizeMenu:function(){this.menu.outerWidth(Math.max(this.button.outerWidth(),this.menu.width("").outerWidth()+1))},_getCreateOptions:function(){return{disabled:this.element.prop("disabled")}},_parseOptions:function(t){var i=[];t.each(function(t,s){var n=e(s),a=n.parent("optgroup");i.push({element:n,index:t,value:n.attr("value"),label:n.text(),optgroup:a.attr("label")||"",disabled:a.prop("disabled")||n.prop("disabled")})}),this.items=i},_destroy:function(){this.menuWrap.remove(),this.button.remove(),this.element.show(),this.element.removeUniqueId(),this.label.attr("for",this.ids.element)}}),e.widget("ui.slider",e.ui.mouse,{version:"1.11.0",widgetEventPrefix:"slide",options:{animate:!1,distance:0,max:100,min:0,orientation:"horizontal",range:!1,step:1,value:0,values:null,change:null,slide:null,start:null,stop:null},numPages:5,_create:function(){this._keySliding=!1,this._mouseSliding=!1,this._animateOff=!0,this._handleIndex=null,this._detectOrientation(),this._mouseInit(),this.element.addClass("ui-slider ui-slider-"+this.orientation+" ui-widget"+" ui-widget-content"+" ui-corner-all"),this._refresh(),this._setOption("disabled",this.options.disabled),this._animateOff=!1},_refresh:function(){this._createRange(),this._createHandles(),this._setupEvents(),this._refreshValue()},_createHandles:function(){var t,i,s=this.options,n=this.element.find(".ui-slider-handle").addClass("ui-state-default ui-corner-all"),a="<span class='ui-slider-handle ui-state-default ui-corner-all' tabindex='0'></span>",o=[];for(i=s.values&&s.values.length||1,n.length>i&&(n.slice(i).remove(),n=n.slice(0,i)),t=n.length;i>t;t++)o.push(a);this.handles=n.add(e(o.join("")).appendTo(this.element)),this.handle=this.handles.eq(0),this.handles.each(function(t){e(this).data("ui-slider-handle-index",t)})},_createRange:function(){var t=this.options,i="";t.range?(t.range===!0&&(t.values?t.values.length&&2!==t.values.length?t.values=[t.values[0],t.values[0]]:e.isArray(t.values)&&(t.values=t.values.slice(0)):t.values=[this._valueMin(),this._valueMin()]),this.range&&this.range.length?this.range.removeClass("ui-slider-range-min ui-slider-range-max").css({left:"",bottom:""}):(this.range=e("<div></div>").appendTo(this.element),i="ui-slider-range ui-widget-header ui-corner-all"),this.range.addClass(i+("min"===t.range||"max"===t.range?" ui-slider-range-"+t.range:""))):(this.range&&this.range.remove(),this.range=null)},_setupEvents:function(){this._off(this.handles),this._on(this.handles,this._handleEvents),this._hoverable(this.handles),this._focusable(this.handles)},_destroy:function(){this.handles.remove(),this.range&&this.range.remove(),this.element.removeClass("ui-slider ui-slider-horizontal ui-slider-vertical ui-widget ui-widget-content ui-corner-all"),this._mouseDestroy()},_mouseCapture:function(t){var i,s,n,a,o,r,h,l,u=this,d=this.options;return d.disabled?!1:(this.elementSize={width:this.element.outerWidth(),height:this.element.outerHeight()},this.elementOffset=this.element.offset(),i={x:t.pageX,y:t.pageY},s=this._normValueFromMouse(i),n=this._valueMax()-this._valueMin()+1,this.handles.each(function(t){var i=Math.abs(s-u.values(t));(n>i||n===i&&(t===u._lastChangedValue||u.values(t)===d.min))&&(n=i,a=e(this),o=t)}),r=this._start(t,o),r===!1?!1:(this._mouseSliding=!0,this._handleIndex=o,a.addClass("ui-state-active").focus(),h=a.offset(),l=!e(t.target).parents().addBack().is(".ui-slider-handle"),this._clickOffset=l?{left:0,top:0}:{left:t.pageX-h.left-a.width()/2,top:t.pageY-h.top-a.height()/2-(parseInt(a.css("borderTopWidth"),10)||0)-(parseInt(a.css("borderBottomWidth"),10)||0)+(parseInt(a.css("marginTop"),10)||0)},this.handles.hasClass("ui-state-hover")||this._slide(t,o,s),this._animateOff=!0,!0))},_mouseStart:function(){return!0},_mouseDrag:function(e){var t={x:e.pageX,y:e.pageY},i=this._normValueFromMouse(t);return this._slide(e,this._handleIndex,i),!1},_mouseStop:function(e){return this.handles.removeClass("ui-state-active"),this._mouseSliding=!1,this._stop(e,this._handleIndex),this._change(e,this._handleIndex),this._handleIndex=null,this._clickOffset=null,this._animateOff=!1,!1},_detectOrientation:function(){this.orientation="vertical"===this.options.orientation?"vertical":"horizontal"},_normValueFromMouse:function(e){var t,i,s,n,a;return"horizontal"===this.orientation?(t=this.elementSize.width,i=e.x-this.elementOffset.left-(this._clickOffset?this._clickOffset.left:0)):(t=this.elementSize.height,i=e.y-this.elementOffset.top-(this._clickOffset?this._clickOffset.top:0)),s=i/t,s>1&&(s=1),0>s&&(s=0),"vertical"===this.orientation&&(s=1-s),n=this._valueMax()-this._valueMin(),a=this._valueMin()+s*n,this._trimAlignValue(a)},_start:function(e,t){var i={handle:this.handles[t],value:this.value()};return this.options.values&&this.options.values.length&&(i.value=this.values(t),i.values=this.values()),this._trigger("start",e,i)},_slide:function(e,t,i){var s,n,a;this.options.values&&this.options.values.length?(s=this.values(t?0:1),2===this.options.values.length&&this.options.range===!0&&(0===t&&i>s||1===t&&s>i)&&(i=s),i!==this.values(t)&&(n=this.values(),n[t]=i,a=this._trigger("slide",e,{handle:this.handles[t],value:i,values:n}),s=this.values(t?0:1),a!==!1&&this.values(t,i))):i!==this.value()&&(a=this._trigger("slide",e,{handle:this.handles[t],value:i}),a!==!1&&this.value(i))},_stop:function(e,t){var i={handle:this.handles[t],value:this.value()};this.options.values&&this.options.values.length&&(i.value=this.values(t),i.values=this.values()),this._trigger("stop",e,i)},_change:function(e,t){if(!this._keySliding&&!this._mouseSliding){var i={handle:this.handles[t],value:this.value()};this.options.values&&this.options.values.length&&(i.value=this.values(t),i.values=this.values()),this._lastChangedValue=t,this._trigger("change",e,i)}},value:function(e){return arguments.length?(this.options.value=this._trimAlignValue(e),this._refreshValue(),this._change(null,0),void 0):this._value()},values:function(t,i){var s,n,a;if(arguments.length>1)return this.options.values[t]=this._trimAlignValue(i),this._refreshValue(),this._change(null,t),void 0;if(!arguments.length)return this._values();if(!e.isArray(arguments[0]))return this.options.values&&this.options.values.length?this._values(t):this.value();for(s=this.options.values,n=arguments[0],a=0;s.length>a;a+=1)s[a]=this._trimAlignValue(n[a]),this._change(null,a);this._refreshValue()},_setOption:function(t,i){var s,n=0;switch("range"===t&&this.options.range===!0&&("min"===i?(this.options.value=this._values(0),this.options.values=null):"max"===i&&(this.options.value=this._values(this.options.values.length-1),this.options.values=null)),e.isArray(this.options.values)&&(n=this.options.values.length),"disabled"===t&&this.element.toggleClass("ui-state-disabled",!!i),this._super(t,i),t){case"orientation":this._detectOrientation(),this.element.removeClass("ui-slider-horizontal ui-slider-vertical").addClass("ui-slider-"+this.orientation),this._refreshValue();break;case"value":this._animateOff=!0,this._refreshValue(),this._change(null,0),this._animateOff=!1;break;case"values":for(this._animateOff=!0,this._refreshValue(),s=0;n>s;s+=1)this._change(null,s);this._animateOff=!1;break;case"min":case"max":this._animateOff=!0,this._refreshValue(),this._animateOff=!1;break;case"range":this._animateOff=!0,this._refresh(),this._animateOff=!1}},_value:function(){var e=this.options.value;return e=this._trimAlignValue(e)},_values:function(e){var t,i,s;if(arguments.length)return t=this.options.values[e],t=this._trimAlignValue(t);if(this.options.values&&this.options.values.length){for(i=this.options.values.slice(),s=0;i.length>s;s+=1)i[s]=this._trimAlignValue(i[s]);return i}return[]},_trimAlignValue:function(e){if(this._valueMin()>=e)return this._valueMin();if(e>=this._valueMax())return this._valueMax();var t=this.options.step>0?this.options.step:1,i=(e-this._valueMin())%t,s=e-i;return 2*Math.abs(i)>=t&&(s+=i>0?t:-t),parseFloat(s.toFixed(5))},_valueMin:function(){return this.options.min},_valueMax:function(){return this.options.max},_refreshValue:function(){var t,i,s,n,a,o=this.options.range,r=this.options,h=this,l=this._animateOff?!1:r.animate,u={};this.options.values&&this.options.values.length?this.handles.each(function(s){i=100*((h.values(s)-h._valueMin())/(h._valueMax()-h._valueMin())),u["horizontal"===h.orientation?"left":"bottom"]=i+"%",e(this).stop(1,1)[l?"animate":"css"](u,r.animate),h.options.range===!0&&("horizontal"===h.orientation?(0===s&&h.range.stop(1,1)[l?"animate":"css"]({left:i+"%"},r.animate),1===s&&h.range[l?"animate":"css"]({width:i-t+"%"},{queue:!1,duration:r.animate})):(0===s&&h.range.stop(1,1)[l?"animate":"css"]({bottom:i+"%"},r.animate),1===s&&h.range[l?"animate":"css"]({height:i-t+"%"},{queue:!1,duration:r.animate}))),t=i}):(s=this.value(),n=this._valueMin(),a=this._valueMax(),i=a!==n?100*((s-n)/(a-n)):0,u["horizontal"===this.orientation?"left":"bottom"]=i+"%",this.handle.stop(1,1)[l?"animate":"css"](u,r.animate),"min"===o&&"horizontal"===this.orientation&&this.range.stop(1,1)[l?"animate":"css"]({width:i+"%"},r.animate),"max"===o&&"horizontal"===this.orientation&&this.range[l?"animate":"css"]({width:100-i+"%"},{queue:!1,duration:r.animate}),"min"===o&&"vertical"===this.orientation&&this.range.stop(1,1)[l?"animate":"css"]({height:i+"%"},r.animate),"max"===o&&"vertical"===this.orientation&&this.range[l?"animate":"css"]({height:100-i+"%"},{queue:!1,duration:r.animate}))},_handleEvents:{keydown:function(t){var i,s,n,a,o=e(t.target).data("ui-slider-handle-index");switch(t.keyCode){case e.ui.keyCode.HOME:case e.ui.keyCode.END:case e.ui.keyCode.PAGE_UP:case e.ui.keyCode.PAGE_DOWN:case e.ui.keyCode.UP:case e.ui.keyCode.RIGHT:case e.ui.keyCode.DOWN:case e.ui.keyCode.LEFT:if(t.preventDefault(),!this._keySliding&&(this._keySliding=!0,e(t.target).addClass("ui-state-active"),i=this._start(t,o),i===!1))return}switch(a=this.options.step,s=n=this.options.values&&this.options.values.length?this.values(o):this.value(),t.keyCode){case e.ui.keyCode.HOME:n=this._valueMin();break;case e.ui.keyCode.END:n=this._valueMax();break;case e.ui.keyCode.PAGE_UP:n=this._trimAlignValue(s+(this._valueMax()-this._valueMin())/this.numPages);break;case e.ui.keyCode.PAGE_DOWN:n=this._trimAlignValue(s-(this._valueMax()-this._valueMin())/this.numPages);break;case e.ui.keyCode.UP:case e.ui.keyCode.RIGHT:if(s===this._valueMax())return;n=this._trimAlignValue(s+a);break;case e.ui.keyCode.DOWN:case e.ui.keyCode.LEFT:if(s===this._valueMin())return;n=this._trimAlignValue(s-a)}this._slide(t,o,n)},keyup:function(t){var i=e(t.target).data("ui-slider-handle-index");this._keySliding&&(this._keySliding=!1,this._stop(t,i),this._change(t,i),e(t.target).removeClass("ui-state-active"))}}}),e.widget("ui.sortable",e.ui.mouse,{version:"1.11.0",widgetEventPrefix:"sort",ready:!1,options:{appendTo:"parent",axis:!1,connectWith:!1,containment:!1,cursor:"auto",cursorAt:!1,dropOnEmpty:!0,forcePlaceholderSize:!1,forceHelperSize:!1,grid:!1,handle:!1,helper:"original",items:"> *",opacity:!1,placeholder:!1,revert:!1,scroll:!0,scrollSensitivity:20,scrollSpeed:20,scope:"default",tolerance:"intersect",zIndex:1e3,activate:null,beforeStop:null,change:null,deactivate:null,out:null,over:null,receive:null,remove:null,sort:null,start:null,stop:null,update:null},_isOverAxis:function(e,t,i){return e>=t&&t+i>e},_isFloating:function(e){return/left|right/.test(e.css("float"))||/inline|table-cell/.test(e.css("display"))},_create:function(){var e=this.options;this.containerCache={},this.element.addClass("ui-sortable"),this.refresh(),this.floating=this.items.length?"x"===e.axis||this._isFloating(this.items[0].item):!1,this.offset=this.element.offset(),this._mouseInit(),this._setHandleClassName(),this.ready=!0},_setOption:function(e,t){this._super(e,t),"handle"===e&&this._setHandleClassName()},_setHandleClassName:function(){this.element.find(".ui-sortable-handle").removeClass("ui-sortable-handle"),e.each(this.items,function(){(this.instance.options.handle?this.item.find(this.instance.options.handle):this.item).addClass("ui-sortable-handle")})},_destroy:function(){this.element.removeClass("ui-sortable ui-sortable-disabled").find(".ui-sortable-handle").removeClass("ui-sortable-handle"),this._mouseDestroy();for(var e=this.items.length-1;e>=0;e--)this.items[e].item.removeData(this.widgetName+"-item");return this},_mouseCapture:function(t,i){var s=null,n=!1,a=this;return this.reverting?!1:this.options.disabled||"static"===this.options.type?!1:(this._refreshItems(t),e(t.target).parents().each(function(){return e.data(this,a.widgetName+"-item")===a?(s=e(this),!1):void 0}),e.data(t.target,a.widgetName+"-item")===a&&(s=e(t.target)),s?!this.options.handle||i||(e(this.options.handle,s).find("*").addBack().each(function(){this===t.target&&(n=!0)}),n)?(this.currentItem=s,this._removeCurrentsFromItems(),!0):!1:!1)},_mouseStart:function(t,i,s){var n,a,o=this.options;if(this.currentContainer=this,this.refreshPositions(),this.helper=this._createHelper(t),this._cacheHelperProportions(),this._cacheMargins(),this.scrollParent=this.helper.scrollParent(),this.offset=this.currentItem.offset(),this.offset={top:this.offset.top-this.margins.top,left:this.offset.left-this.margins.left},e.extend(this.offset,{click:{left:t.pageX-this.offset.left,top:t.pageY-this.offset.top},parent:this._getParentOffset(),relative:this._getRelativeOffset()}),this.helper.css("position","absolute"),this.cssPosition=this.helper.css("position"),this.originalPosition=this._generatePosition(t),this.originalPageX=t.pageX,this.originalPageY=t.pageY,o.cursorAt&&this._adjustOffsetFromHelper(o.cursorAt),this.domPosition={prev:this.currentItem.prev()[0],parent:this.currentItem.parent()[0]},this.helper[0]!==this.currentItem[0]&&this.currentItem.hide(),this._createPlaceholder(),o.containment&&this._setContainment(),o.cursor&&"auto"!==o.cursor&&(a=this.document.find("body"),this.storedCursor=a.css("cursor"),a.css("cursor",o.cursor),this.storedStylesheet=e("<style>*{ cursor: "+o.cursor+" !important; }</style>").appendTo(a)),o.opacity&&(this.helper.css("opacity")&&(this._storedOpacity=this.helper.css("opacity")),this.helper.css("opacity",o.opacity)),o.zIndex&&(this.helper.css("zIndex")&&(this._storedZIndex=this.helper.css("zIndex")),this.helper.css("zIndex",o.zIndex)),this.scrollParent[0]!==document&&"HTML"!==this.scrollParent[0].tagName&&(this.overflowOffset=this.scrollParent.offset()),this._trigger("start",t,this._uiHash()),this._preserveHelperProportions||this._cacheHelperProportions(),!s)for(n=this.containers.length-1;n>=0;n--)this.containers[n]._trigger("activate",t,this._uiHash(this));
-  return e.ui.ddmanager&&(e.ui.ddmanager.current=this),e.ui.ddmanager&&!o.dropBehaviour&&e.ui.ddmanager.prepareOffsets(this,t),this.dragging=!0,this.helper.addClass("ui-sortable-helper"),this._mouseDrag(t),!0},_mouseDrag:function(t){var i,s,n,a,o=this.options,r=!1;for(this.position=this._generatePosition(t),this.positionAbs=this._convertPositionTo("absolute"),this.lastPositionAbs||(this.lastPositionAbs=this.positionAbs),this.options.scroll&&(this.scrollParent[0]!==document&&"HTML"!==this.scrollParent[0].tagName?(this.overflowOffset.top+this.scrollParent[0].offsetHeight-t.pageY<o.scrollSensitivity?this.scrollParent[0].scrollTop=r=this.scrollParent[0].scrollTop+o.scrollSpeed:t.pageY-this.overflowOffset.top<o.scrollSensitivity&&(this.scrollParent[0].scrollTop=r=this.scrollParent[0].scrollTop-o.scrollSpeed),this.overflowOffset.left+this.scrollParent[0].offsetWidth-t.pageX<o.scrollSensitivity?this.scrollParent[0].scrollLeft=r=this.scrollParent[0].scrollLeft+o.scrollSpeed:t.pageX-this.overflowOffset.left<o.scrollSensitivity&&(this.scrollParent[0].scrollLeft=r=this.scrollParent[0].scrollLeft-o.scrollSpeed)):(t.pageY-e(document).scrollTop()<o.scrollSensitivity?r=e(document).scrollTop(e(document).scrollTop()-o.scrollSpeed):e(window).height()-(t.pageY-e(document).scrollTop())<o.scrollSensitivity&&(r=e(document).scrollTop(e(document).scrollTop()+o.scrollSpeed)),t.pageX-e(document).scrollLeft()<o.scrollSensitivity?r=e(document).scrollLeft(e(document).scrollLeft()-o.scrollSpeed):e(window).width()-(t.pageX-e(document).scrollLeft())<o.scrollSensitivity&&(r=e(document).scrollLeft(e(document).scrollLeft()+o.scrollSpeed))),r!==!1&&e.ui.ddmanager&&!o.dropBehaviour&&e.ui.ddmanager.prepareOffsets(this,t)),this.positionAbs=this._convertPositionTo("absolute"),this.options.axis&&"y"===this.options.axis||(this.helper[0].style.left=this.position.left+"px"),this.options.axis&&"x"===this.options.axis||(this.helper[0].style.top=this.position.top+"px"),i=this.items.length-1;i>=0;i--)if(s=this.items[i],n=s.item[0],a=this._intersectsWithPointer(s),a&&s.instance===this.currentContainer&&n!==this.currentItem[0]&&this.placeholder[1===a?"next":"prev"]()[0]!==n&&!e.contains(this.placeholder[0],n)&&("semi-dynamic"===this.options.type?!e.contains(this.element[0],n):!0)){if(this.direction=1===a?"down":"up","pointer"!==this.options.tolerance&&!this._intersectsWithSides(s))break;this._rearrange(t,s),this._trigger("change",t,this._uiHash());break}return this._contactContainers(t),e.ui.ddmanager&&e.ui.ddmanager.drag(this,t),this._trigger("sort",t,this._uiHash()),this.lastPositionAbs=this.positionAbs,!1},_mouseStop:function(t,i){if(t){if(e.ui.ddmanager&&!this.options.dropBehaviour&&e.ui.ddmanager.drop(this,t),this.options.revert){var s=this,n=this.placeholder.offset(),a=this.options.axis,o={};a&&"x"!==a||(o.left=n.left-this.offset.parent.left-this.margins.left+(this.offsetParent[0]===document.body?0:this.offsetParent[0].scrollLeft)),a&&"y"!==a||(o.top=n.top-this.offset.parent.top-this.margins.top+(this.offsetParent[0]===document.body?0:this.offsetParent[0].scrollTop)),this.reverting=!0,e(this.helper).animate(o,parseInt(this.options.revert,10)||500,function(){s._clear(t)})}else this._clear(t,i);return!1}},cancel:function(){if(this.dragging){this._mouseUp({target:null}),"original"===this.options.helper?this.currentItem.css(this._storedCSS).removeClass("ui-sortable-helper"):this.currentItem.show();for(var t=this.containers.length-1;t>=0;t--)this.containers[t]._trigger("deactivate",null,this._uiHash(this)),this.containers[t].containerCache.over&&(this.containers[t]._trigger("out",null,this._uiHash(this)),this.containers[t].containerCache.over=0)}return this.placeholder&&(this.placeholder[0].parentNode&&this.placeholder[0].parentNode.removeChild(this.placeholder[0]),"original"!==this.options.helper&&this.helper&&this.helper[0].parentNode&&this.helper.remove(),e.extend(this,{helper:null,dragging:!1,reverting:!1,_noFinalSort:null}),this.domPosition.prev?e(this.domPosition.prev).after(this.currentItem):e(this.domPosition.parent).prepend(this.currentItem)),this},serialize:function(t){var i=this._getItemsAsjQuery(t&&t.connected),s=[];return t=t||{},e(i).each(function(){var i=(e(t.item||this).attr(t.attribute||"id")||"").match(t.expression||/(.+)[\-=_](.+)/);i&&s.push((t.key||i[1]+"[]")+"="+(t.key&&t.expression?i[1]:i[2]))}),!s.length&&t.key&&s.push(t.key+"="),s.join("&")},toArray:function(t){var i=this._getItemsAsjQuery(t&&t.connected),s=[];return t=t||{},i.each(function(){s.push(e(t.item||this).attr(t.attribute||"id")||"")}),s},_intersectsWith:function(e){var t=this.positionAbs.left,i=t+this.helperProportions.width,s=this.positionAbs.top,n=s+this.helperProportions.height,a=e.left,o=a+e.width,r=e.top,h=r+e.height,l=this.offset.click.top,u=this.offset.click.left,d="x"===this.options.axis||s+l>r&&h>s+l,c="y"===this.options.axis||t+u>a&&o>t+u,p=d&&c;return"pointer"===this.options.tolerance||this.options.forcePointerForContainers||"pointer"!==this.options.tolerance&&this.helperProportions[this.floating?"width":"height"]>e[this.floating?"width":"height"]?p:t+this.helperProportions.width/2>a&&o>i-this.helperProportions.width/2&&s+this.helperProportions.height/2>r&&h>n-this.helperProportions.height/2},_intersectsWithPointer:function(e){var t="x"===this.options.axis||this._isOverAxis(this.positionAbs.top+this.offset.click.top,e.top,e.height),i="y"===this.options.axis||this._isOverAxis(this.positionAbs.left+this.offset.click.left,e.left,e.width),s=t&&i,n=this._getDragVerticalDirection(),a=this._getDragHorizontalDirection();return s?this.floating?a&&"right"===a||"down"===n?2:1:n&&("down"===n?2:1):!1},_intersectsWithSides:function(e){var t=this._isOverAxis(this.positionAbs.top+this.offset.click.top,e.top+e.height/2,e.height),i=this._isOverAxis(this.positionAbs.left+this.offset.click.left,e.left+e.width/2,e.width),s=this._getDragVerticalDirection(),n=this._getDragHorizontalDirection();return this.floating&&n?"right"===n&&i||"left"===n&&!i:s&&("down"===s&&t||"up"===s&&!t)},_getDragVerticalDirection:function(){var e=this.positionAbs.top-this.lastPositionAbs.top;return 0!==e&&(e>0?"down":"up")},_getDragHorizontalDirection:function(){var e=this.positionAbs.left-this.lastPositionAbs.left;return 0!==e&&(e>0?"right":"left")},refresh:function(e){return this._refreshItems(e),this._setHandleClassName(),this.refreshPositions(),this},_connectWith:function(){var e=this.options;return e.connectWith.constructor===String?[e.connectWith]:e.connectWith},_getItemsAsjQuery:function(t){function i(){r.push(this)}var s,n,a,o,r=[],h=[],l=this._connectWith();if(l&&t)for(s=l.length-1;s>=0;s--)for(a=e(l[s]),n=a.length-1;n>=0;n--)o=e.data(a[n],this.widgetFullName),o&&o!==this&&!o.options.disabled&&h.push([e.isFunction(o.options.items)?o.options.items.call(o.element):e(o.options.items,o.element).not(".ui-sortable-helper").not(".ui-sortable-placeholder"),o]);for(h.push([e.isFunction(this.options.items)?this.options.items.call(this.element,null,{options:this.options,item:this.currentItem}):e(this.options.items,this.element).not(".ui-sortable-helper").not(".ui-sortable-placeholder"),this]),s=h.length-1;s>=0;s--)h[s][0].each(i);return e(r)},_removeCurrentsFromItems:function(){var t=this.currentItem.find(":data("+this.widgetName+"-item)");this.items=e.grep(this.items,function(e){for(var i=0;t.length>i;i++)if(t[i]===e.item[0])return!1;return!0})},_refreshItems:function(t){this.items=[],this.containers=[this];var i,s,n,a,o,r,h,l,u=this.items,d=[[e.isFunction(this.options.items)?this.options.items.call(this.element[0],t,{item:this.currentItem}):e(this.options.items,this.element),this]],c=this._connectWith();if(c&&this.ready)for(i=c.length-1;i>=0;i--)for(n=e(c[i]),s=n.length-1;s>=0;s--)a=e.data(n[s],this.widgetFullName),a&&a!==this&&!a.options.disabled&&(d.push([e.isFunction(a.options.items)?a.options.items.call(a.element[0],t,{item:this.currentItem}):e(a.options.items,a.element),a]),this.containers.push(a));for(i=d.length-1;i>=0;i--)for(o=d[i][1],r=d[i][0],s=0,l=r.length;l>s;s++)h=e(r[s]),h.data(this.widgetName+"-item",o),u.push({item:h,instance:o,width:0,height:0,left:0,top:0})},refreshPositions:function(t){this.offsetParent&&this.helper&&(this.offset.parent=this._getParentOffset());var i,s,n,a;for(i=this.items.length-1;i>=0;i--)s=this.items[i],s.instance!==this.currentContainer&&this.currentContainer&&s.item[0]!==this.currentItem[0]||(n=this.options.toleranceElement?e(this.options.toleranceElement,s.item):s.item,t||(s.width=n.outerWidth(),s.height=n.outerHeight()),a=n.offset(),s.left=a.left,s.top=a.top);if(this.options.custom&&this.options.custom.refreshContainers)this.options.custom.refreshContainers.call(this);else for(i=this.containers.length-1;i>=0;i--)a=this.containers[i].element.offset(),this.containers[i].containerCache.left=a.left,this.containers[i].containerCache.top=a.top,this.containers[i].containerCache.width=this.containers[i].element.outerWidth(),this.containers[i].containerCache.height=this.containers[i].element.outerHeight();return this},_createPlaceholder:function(t){t=t||this;var i,s=t.options;s.placeholder&&s.placeholder.constructor!==String||(i=s.placeholder,s.placeholder={element:function(){var s=t.currentItem[0].nodeName.toLowerCase(),n=e("<"+s+">",t.document[0]).addClass(i||t.currentItem[0].className+" ui-sortable-placeholder").removeClass("ui-sortable-helper");return"tr"===s?t.currentItem.children().each(function(){e("<td>&#160;</td>",t.document[0]).attr("colspan",e(this).attr("colspan")||1).appendTo(n)}):"img"===s&&n.attr("src",t.currentItem.attr("src")),i||n.css("visibility","hidden"),n},update:function(e,n){(!i||s.forcePlaceholderSize)&&(n.height()||n.height(t.currentItem.innerHeight()-parseInt(t.currentItem.css("paddingTop")||0,10)-parseInt(t.currentItem.css("paddingBottom")||0,10)),n.width()||n.width(t.currentItem.innerWidth()-parseInt(t.currentItem.css("paddingLeft")||0,10)-parseInt(t.currentItem.css("paddingRight")||0,10)))}}),t.placeholder=e(s.placeholder.element.call(t.element,t.currentItem)),t.currentItem.after(t.placeholder),s.placeholder.update(t,t.placeholder)},_contactContainers:function(t){var i,s,n,a,o,r,h,l,u,d,c=null,p=null;for(i=this.containers.length-1;i>=0;i--)if(!e.contains(this.currentItem[0],this.containers[i].element[0]))if(this._intersectsWith(this.containers[i].containerCache)){if(c&&e.contains(this.containers[i].element[0],c.element[0]))continue;c=this.containers[i],p=i}else this.containers[i].containerCache.over&&(this.containers[i]._trigger("out",t,this._uiHash(this)),this.containers[i].containerCache.over=0);if(c)if(1===this.containers.length)this.containers[p].containerCache.over||(this.containers[p]._trigger("over",t,this._uiHash(this)),this.containers[p].containerCache.over=1);else{for(n=1e4,a=null,u=c.floating||this._isFloating(this.currentItem),o=u?"left":"top",r=u?"width":"height",d=u?"clientX":"clientY",s=this.items.length-1;s>=0;s--)e.contains(this.containers[p].element[0],this.items[s].item[0])&&this.items[s].item[0]!==this.currentItem[0]&&(h=this.items[s].item.offset()[o],l=!1,t[d]-h>this.items[s][r]/2&&(l=!0),n>Math.abs(t[d]-h)&&(n=Math.abs(t[d]-h),a=this.items[s],this.direction=l?"up":"down"));if(!a&&!this.options.dropOnEmpty)return;if(this.currentContainer===this.containers[p])return;a?this._rearrange(t,a,null,!0):this._rearrange(t,null,this.containers[p].element,!0),this._trigger("change",t,this._uiHash()),this.containers[p]._trigger("change",t,this._uiHash(this)),this.currentContainer=this.containers[p],this.options.placeholder.update(this.currentContainer,this.placeholder),this.containers[p]._trigger("over",t,this._uiHash(this)),this.containers[p].containerCache.over=1}},_createHelper:function(t){var i=this.options,s=e.isFunction(i.helper)?e(i.helper.apply(this.element[0],[t,this.currentItem])):"clone"===i.helper?this.currentItem.clone():this.currentItem;return s.parents("body").length||e("parent"!==i.appendTo?i.appendTo:this.currentItem[0].parentNode)[0].appendChild(s[0]),s[0]===this.currentItem[0]&&(this._storedCSS={width:this.currentItem[0].style.width,height:this.currentItem[0].style.height,position:this.currentItem.css("position"),top:this.currentItem.css("top"),left:this.currentItem.css("left")}),(!s[0].style.width||i.forceHelperSize)&&s.width(this.currentItem.width()),(!s[0].style.height||i.forceHelperSize)&&s.height(this.currentItem.height()),s},_adjustOffsetFromHelper:function(t){"string"==typeof t&&(t=t.split(" ")),e.isArray(t)&&(t={left:+t[0],top:+t[1]||0}),"left"in t&&(this.offset.click.left=t.left+this.margins.left),"right"in t&&(this.offset.click.left=this.helperProportions.width-t.right+this.margins.left),"top"in t&&(this.offset.click.top=t.top+this.margins.top),"bottom"in t&&(this.offset.click.top=this.helperProportions.height-t.bottom+this.margins.top)},_getParentOffset:function(){this.offsetParent=this.helper.offsetParent();var t=this.offsetParent.offset();return"absolute"===this.cssPosition&&this.scrollParent[0]!==document&&e.contains(this.scrollParent[0],this.offsetParent[0])&&(t.left+=this.scrollParent.scrollLeft(),t.top+=this.scrollParent.scrollTop()),(this.offsetParent[0]===document.body||this.offsetParent[0].tagName&&"html"===this.offsetParent[0].tagName.toLowerCase()&&e.ui.ie)&&(t={top:0,left:0}),{top:t.top+(parseInt(this.offsetParent.css("borderTopWidth"),10)||0),left:t.left+(parseInt(this.offsetParent.css("borderLeftWidth"),10)||0)}},_getRelativeOffset:function(){if("relative"===this.cssPosition){var e=this.currentItem.position();return{top:e.top-(parseInt(this.helper.css("top"),10)||0)+this.scrollParent.scrollTop(),left:e.left-(parseInt(this.helper.css("left"),10)||0)+this.scrollParent.scrollLeft()}}return{top:0,left:0}},_cacheMargins:function(){this.margins={left:parseInt(this.currentItem.css("marginLeft"),10)||0,top:parseInt(this.currentItem.css("marginTop"),10)||0}},_cacheHelperProportions:function(){this.helperProportions={width:this.helper.outerWidth(),height:this.helper.outerHeight()}},_setContainment:function(){var t,i,s,n=this.options;"parent"===n.containment&&(n.containment=this.helper[0].parentNode),("document"===n.containment||"window"===n.containment)&&(this.containment=[0-this.offset.relative.left-this.offset.parent.left,0-this.offset.relative.top-this.offset.parent.top,e("document"===n.containment?document:window).width()-this.helperProportions.width-this.margins.left,(e("document"===n.containment?document:window).height()||document.body.parentNode.scrollHeight)-this.helperProportions.height-this.margins.top]),/^(document|window|parent)$/.test(n.containment)||(t=e(n.containment)[0],i=e(n.containment).offset(),s="hidden"!==e(t).css("overflow"),this.containment=[i.left+(parseInt(e(t).css("borderLeftWidth"),10)||0)+(parseInt(e(t).css("paddingLeft"),10)||0)-this.margins.left,i.top+(parseInt(e(t).css("borderTopWidth"),10)||0)+(parseInt(e(t).css("paddingTop"),10)||0)-this.margins.top,i.left+(s?Math.max(t.scrollWidth,t.offsetWidth):t.offsetWidth)-(parseInt(e(t).css("borderLeftWidth"),10)||0)-(parseInt(e(t).css("paddingRight"),10)||0)-this.helperProportions.width-this.margins.left,i.top+(s?Math.max(t.scrollHeight,t.offsetHeight):t.offsetHeight)-(parseInt(e(t).css("borderTopWidth"),10)||0)-(parseInt(e(t).css("paddingBottom"),10)||0)-this.helperProportions.height-this.margins.top])},_convertPositionTo:function(t,i){i||(i=this.position);var s="absolute"===t?1:-1,n="absolute"!==this.cssPosition||this.scrollParent[0]!==document&&e.contains(this.scrollParent[0],this.offsetParent[0])?this.scrollParent:this.offsetParent,a=/(html|body)/i.test(n[0].tagName);return{top:i.top+this.offset.relative.top*s+this.offset.parent.top*s-("fixed"===this.cssPosition?-this.scrollParent.scrollTop():a?0:n.scrollTop())*s,left:i.left+this.offset.relative.left*s+this.offset.parent.left*s-("fixed"===this.cssPosition?-this.scrollParent.scrollLeft():a?0:n.scrollLeft())*s}},_generatePosition:function(t){var i,s,n=this.options,a=t.pageX,o=t.pageY,r="absolute"!==this.cssPosition||this.scrollParent[0]!==document&&e.contains(this.scrollParent[0],this.offsetParent[0])?this.scrollParent:this.offsetParent,h=/(html|body)/i.test(r[0].tagName);return"relative"!==this.cssPosition||this.scrollParent[0]!==document&&this.scrollParent[0]!==this.offsetParent[0]||(this.offset.relative=this._getRelativeOffset()),this.originalPosition&&(this.containment&&(t.pageX-this.offset.click.left<this.containment[0]&&(a=this.containment[0]+this.offset.click.left),t.pageY-this.offset.click.top<this.containment[1]&&(o=this.containment[1]+this.offset.click.top),t.pageX-this.offset.click.left>this.containment[2]&&(a=this.containment[2]+this.offset.click.left),t.pageY-this.offset.click.top>this.containment[3]&&(o=this.containment[3]+this.offset.click.top)),n.grid&&(i=this.originalPageY+Math.round((o-this.originalPageY)/n.grid[1])*n.grid[1],o=this.containment?i-this.offset.click.top>=this.containment[1]&&i-this.offset.click.top<=this.containment[3]?i:i-this.offset.click.top>=this.containment[1]?i-n.grid[1]:i+n.grid[1]:i,s=this.originalPageX+Math.round((a-this.originalPageX)/n.grid[0])*n.grid[0],a=this.containment?s-this.offset.click.left>=this.containment[0]&&s-this.offset.click.left<=this.containment[2]?s:s-this.offset.click.left>=this.containment[0]?s-n.grid[0]:s+n.grid[0]:s)),{top:o-this.offset.click.top-this.offset.relative.top-this.offset.parent.top+("fixed"===this.cssPosition?-this.scrollParent.scrollTop():h?0:r.scrollTop()),left:a-this.offset.click.left-this.offset.relative.left-this.offset.parent.left+("fixed"===this.cssPosition?-this.scrollParent.scrollLeft():h?0:r.scrollLeft())}},_rearrange:function(e,t,i,s){i?i[0].appendChild(this.placeholder[0]):t.item[0].parentNode.insertBefore(this.placeholder[0],"down"===this.direction?t.item[0]:t.item[0].nextSibling),this.counter=this.counter?++this.counter:1;var n=this.counter;this._delay(function(){n===this.counter&&this.refreshPositions(!s)})},_clear:function(e,t){function i(e,t,i){return function(s){i._trigger(e,s,t._uiHash(t))}}this.reverting=!1;var s,n=[];if(!this._noFinalSort&&this.currentItem.parent().length&&this.placeholder.before(this.currentItem),this._noFinalSort=null,this.helper[0]===this.currentItem[0]){for(s in this._storedCSS)("auto"===this._storedCSS[s]||"static"===this._storedCSS[s])&&(this._storedCSS[s]="");this.currentItem.css(this._storedCSS).removeClass("ui-sortable-helper")}else this.currentItem.show();for(this.fromOutside&&!t&&n.push(function(e){this._trigger("receive",e,this._uiHash(this.fromOutside))}),!this.fromOutside&&this.domPosition.prev===this.currentItem.prev().not(".ui-sortable-helper")[0]&&this.domPosition.parent===this.currentItem.parent()[0]||t||n.push(function(e){this._trigger("update",e,this._uiHash())}),this!==this.currentContainer&&(t||(n.push(function(e){this._trigger("remove",e,this._uiHash())}),n.push(function(e){return function(t){e._trigger("receive",t,this._uiHash(this))}}.call(this,this.currentContainer)),n.push(function(e){return function(t){e._trigger("update",t,this._uiHash(this))}}.call(this,this.currentContainer)))),s=this.containers.length-1;s>=0;s--)t||n.push(i("deactivate",this,this.containers[s])),this.containers[s].containerCache.over&&(n.push(i("out",this,this.containers[s])),this.containers[s].containerCache.over=0);if(this.storedCursor&&(this.document.find("body").css("cursor",this.storedCursor),this.storedStylesheet.remove()),this._storedOpacity&&this.helper.css("opacity",this._storedOpacity),this._storedZIndex&&this.helper.css("zIndex","auto"===this._storedZIndex?"":this._storedZIndex),this.dragging=!1,this.cancelHelperRemoval){if(!t){for(this._trigger("beforeStop",e,this._uiHash()),s=0;n.length>s;s++)n[s].call(this,e);this._trigger("stop",e,this._uiHash())}return this.fromOutside=!1,!1}if(t||this._trigger("beforeStop",e,this._uiHash()),this.placeholder[0].parentNode.removeChild(this.placeholder[0]),this.helper[0]!==this.currentItem[0]&&this.helper.remove(),this.helper=null,!t){for(s=0;n.length>s;s++)n[s].call(this,e);this._trigger("stop",e,this._uiHash())}return this.fromOutside=!1,!0},_trigger:function(){e.Widget.prototype._trigger.apply(this,arguments)===!1&&this.cancel()},_uiHash:function(t){var i=t||this;return{helper:i.helper,placeholder:i.placeholder||e([]),position:i.position,originalPosition:i.originalPosition,offset:i.positionAbs,item:i.currentItem,sender:t?t.element:null}}}),e.widget("ui.spinner",{version:"1.11.0",defaultElement:"<input>",widgetEventPrefix:"spin",options:{culture:null,icons:{down:"ui-icon-triangle-1-s",up:"ui-icon-triangle-1-n"},incremental:!0,max:null,min:null,numberFormat:null,page:10,step:1,change:null,spin:null,start:null,stop:null},_create:function(){this._setOption("max",this.options.max),this._setOption("min",this.options.min),this._setOption("step",this.options.step),""!==this.value()&&this._value(this.element.val(),!0),this._draw(),this._on(this._events),this._refresh(),this._on(this.window,{beforeunload:function(){this.element.removeAttr("autocomplete")}})},_getCreateOptions:function(){var t={},i=this.element;return e.each(["min","max","step"],function(e,s){var n=i.attr(s);void 0!==n&&n.length&&(t[s]=n)}),t},_events:{keydown:function(e){this._start(e)&&this._keydown(e)&&e.preventDefault()},keyup:"_stop",focus:function(){this.previous=this.element.val()},blur:function(e){return this.cancelBlur?(delete this.cancelBlur,void 0):(this._stop(),this._refresh(),this.previous!==this.element.val()&&this._trigger("change",e),void 0)},mousewheel:function(e,t){if(t){if(!this.spinning&&!this._start(e))return!1;this._spin((t>0?1:-1)*this.options.step,e),clearTimeout(this.mousewheelTimer),this.mousewheelTimer=this._delay(function(){this.spinning&&this._stop(e)},100),e.preventDefault()}},"mousedown .ui-spinner-button":function(t){function i(){var e=this.element[0]===this.document[0].activeElement;e||(this.element.focus(),this.previous=s,this._delay(function(){this.previous=s}))}var s;s=this.element[0]===this.document[0].activeElement?this.previous:this.element.val(),t.preventDefault(),i.call(this),this.cancelBlur=!0,this._delay(function(){delete this.cancelBlur,i.call(this)}),this._start(t)!==!1&&this._repeat(null,e(t.currentTarget).hasClass("ui-spinner-up")?1:-1,t)},"mouseup .ui-spinner-button":"_stop","mouseenter .ui-spinner-button":function(t){return e(t.currentTarget).hasClass("ui-state-active")?this._start(t)===!1?!1:(this._repeat(null,e(t.currentTarget).hasClass("ui-spinner-up")?1:-1,t),void 0):void 0},"mouseleave .ui-spinner-button":"_stop"},_draw:function(){var e=this.uiSpinner=this.element.addClass("ui-spinner-input").attr("autocomplete","off").wrap(this._uiSpinnerHtml()).parent().append(this._buttonHtml());this.element.attr("role","spinbutton"),this.buttons=e.find(".ui-spinner-button").attr("tabIndex",-1).button().removeClass("ui-corner-all"),this.buttons.height()>Math.ceil(.5*e.height())&&e.height()>0&&e.height(e.height()),this.options.disabled&&this.disable()},_keydown:function(t){var i=this.options,s=e.ui.keyCode;switch(t.keyCode){case s.UP:return this._repeat(null,1,t),!0;case s.DOWN:return this._repeat(null,-1,t),!0;case s.PAGE_UP:return this._repeat(null,i.page,t),!0;case s.PAGE_DOWN:return this._repeat(null,-i.page,t),!0}return!1},_uiSpinnerHtml:function(){return"<span class='ui-spinner ui-widget ui-widget-content ui-corner-all'></span>"},_buttonHtml:function(){return"<a class='ui-spinner-button ui-spinner-up ui-corner-tr'><span class='ui-icon "+this.options.icons.up+"'>&#9650;</span>"+"</a>"+"<a class='ui-spinner-button ui-spinner-down ui-corner-br'>"+"<span class='ui-icon "+this.options.icons.down+"'>&#9660;</span>"+"</a>"},_start:function(e){return this.spinning||this._trigger("start",e)!==!1?(this.counter||(this.counter=1),this.spinning=!0,!0):!1},_repeat:function(e,t,i){e=e||500,clearTimeout(this.timer),this.timer=this._delay(function(){this._repeat(40,t,i)},e),this._spin(t*this.options.step,i)},_spin:function(e,t){var i=this.value()||0;this.counter||(this.counter=1),i=this._adjustValue(i+e*this._increment(this.counter)),this.spinning&&this._trigger("spin",t,{value:i})===!1||(this._value(i),this.counter++)},_increment:function(t){var i=this.options.incremental;return i?e.isFunction(i)?i(t):Math.floor(t*t*t/5e4-t*t/500+17*t/200+1):1},_precision:function(){var e=this._precisionOf(this.options.step);return null!==this.options.min&&(e=Math.max(e,this._precisionOf(this.options.min))),e},_precisionOf:function(e){var t=""+e,i=t.indexOf(".");return-1===i?0:t.length-i-1},_adjustValue:function(e){var t,i,s=this.options;return t=null!==s.min?s.min:0,i=e-t,i=Math.round(i/s.step)*s.step,e=t+i,e=parseFloat(e.toFixed(this._precision())),null!==s.max&&e>s.max?s.max:null!==s.min&&s.min>e?s.min:e},_stop:function(e){this.spinning&&(clearTimeout(this.timer),clearTimeout(this.mousewheelTimer),this.counter=0,this.spinning=!1,this._trigger("stop",e))},_setOption:function(e,t){if("culture"===e||"numberFormat"===e){var i=this._parse(this.element.val());return this.options[e]=t,this.element.val(this._format(i)),void 0}("max"===e||"min"===e||"step"===e)&&"string"==typeof t&&(t=this._parse(t)),"icons"===e&&(this.buttons.first().find(".ui-icon").removeClass(this.options.icons.up).addClass(t.up),this.buttons.last().find(".ui-icon").removeClass(this.options.icons.down).addClass(t.down)),this._super(e,t),"disabled"===e&&(this.widget().toggleClass("ui-state-disabled",!!t),this.element.prop("disabled",!!t),this.buttons.button(t?"disable":"enable"))},_setOptions:r(function(e){this._super(e)}),_parse:function(e){return"string"==typeof e&&""!==e&&(e=window.Globalize&&this.options.numberFormat?Globalize.parseFloat(e,10,this.options.culture):+e),""===e||isNaN(e)?null:e},_format:function(e){return""===e?"":window.Globalize&&this.options.numberFormat?Globalize.format(e,this.options.numberFormat,this.options.culture):e},_refresh:function(){this.element.attr({"aria-valuemin":this.options.min,"aria-valuemax":this.options.max,"aria-valuenow":this._parse(this.element.val())})},isValid:function(){var e=this.value();return null===e?!1:e===this._adjustValue(e)},_value:function(e,t){var i;""!==e&&(i=this._parse(e),null!==i&&(t||(i=this._adjustValue(i)),e=this._format(i))),this.element.val(e),this._refresh()},_destroy:function(){this.element.removeClass("ui-spinner-input").prop("disabled",!1).removeAttr("autocomplete").removeAttr("role").removeAttr("aria-valuemin").removeAttr("aria-valuemax").removeAttr("aria-valuenow"),this.uiSpinner.replaceWith(this.element)},stepUp:r(function(e){this._stepUp(e)}),_stepUp:function(e){this._start()&&(this._spin((e||1)*this.options.step),this._stop())},stepDown:r(function(e){this._stepDown(e)}),_stepDown:function(e){this._start()&&(this._spin((e||1)*-this.options.step),this._stop())},pageUp:r(function(e){this._stepUp((e||1)*this.options.page)}),pageDown:r(function(e){this._stepDown((e||1)*this.options.page)}),value:function(e){return arguments.length?(r(this._value).call(this,e),void 0):this._parse(this.element.val())},widget:function(){return this.uiSpinner}}),e.widget("ui.tabs",{version:"1.11.0",delay:300,options:{active:null,collapsible:!1,event:"click",heightStyle:"content",hide:null,show:null,activate:null,beforeActivate:null,beforeLoad:null,load:null},_isLocal:function(){var e=/#.*$/;return function(t){var i,s;t=t.cloneNode(!1),i=t.href.replace(e,""),s=location.href.replace(e,"");try{i=decodeURIComponent(i)}catch(n){}try{s=decodeURIComponent(s)}catch(n){}return t.hash.length>1&&i===s}}(),_create:function(){var t=this,i=this.options;this.running=!1,this.element.addClass("ui-tabs ui-widget ui-widget-content ui-corner-all").toggleClass("ui-tabs-collapsible",i.collapsible).delegate(".ui-tabs-nav > li","mousedown"+this.eventNamespace,function(t){e(this).is(".ui-state-disabled")&&t.preventDefault()}).delegate(".ui-tabs-anchor","focus"+this.eventNamespace,function(){e(this).closest("li").is(".ui-state-disabled")&&this.blur()}),this._processTabs(),i.active=this._initialActive(),e.isArray(i.disabled)&&(i.disabled=e.unique(i.disabled.concat(e.map(this.tabs.filter(".ui-state-disabled"),function(e){return t.tabs.index(e)}))).sort()),this.active=this.options.active!==!1&&this.anchors.length?this._findActive(i.active):e(),this._refresh(),this.active.length&&this.load(i.active)},_initialActive:function(){var t=this.options.active,i=this.options.collapsible,s=location.hash.substring(1);return null===t&&(s&&this.tabs.each(function(i,n){return e(n).attr("aria-controls")===s?(t=i,!1):void 0}),null===t&&(t=this.tabs.index(this.tabs.filter(".ui-tabs-active"))),(null===t||-1===t)&&(t=this.tabs.length?0:!1)),t!==!1&&(t=this.tabs.index(this.tabs.eq(t)),-1===t&&(t=i?!1:0)),!i&&t===!1&&this.anchors.length&&(t=0),t},_getCreateEventData:function(){return{tab:this.active,panel:this.active.length?this._getPanelForTab(this.active):e()}},_tabKeydown:function(t){var i=e(this.document[0].activeElement).closest("li"),s=this.tabs.index(i),n=!0;if(!this._handlePageNav(t)){switch(t.keyCode){case e.ui.keyCode.RIGHT:case e.ui.keyCode.DOWN:s++;break;case e.ui.keyCode.UP:case e.ui.keyCode.LEFT:n=!1,s--;break;case e.ui.keyCode.END:s=this.anchors.length-1;break;case e.ui.keyCode.HOME:s=0;break;case e.ui.keyCode.SPACE:return t.preventDefault(),clearTimeout(this.activating),this._activate(s),void 0;case e.ui.keyCode.ENTER:return t.preventDefault(),clearTimeout(this.activating),this._activate(s===this.options.active?!1:s),void 0;default:return}t.preventDefault(),clearTimeout(this.activating),s=this._focusNextTab(s,n),t.ctrlKey||(i.attr("aria-selected","false"),this.tabs.eq(s).attr("aria-selected","true"),this.activating=this._delay(function(){this.option("active",s)},this.delay))}},_panelKeydown:function(t){this._handlePageNav(t)||t.ctrlKey&&t.keyCode===e.ui.keyCode.UP&&(t.preventDefault(),this.active.focus())},_handlePageNav:function(t){return t.altKey&&t.keyCode===e.ui.keyCode.PAGE_UP?(this._activate(this._focusNextTab(this.options.active-1,!1)),!0):t.altKey&&t.keyCode===e.ui.keyCode.PAGE_DOWN?(this._activate(this._focusNextTab(this.options.active+1,!0)),!0):void 0},_findNextTab:function(t,i){function s(){return t>n&&(t=0),0>t&&(t=n),t}for(var n=this.tabs.length-1;-1!==e.inArray(s(),this.options.disabled);)t=i?t+1:t-1;return t},_focusNextTab:function(e,t){return e=this._findNextTab(e,t),this.tabs.eq(e).focus(),e},_setOption:function(e,t){return"active"===e?(this._activate(t),void 0):"disabled"===e?(this._setupDisabled(t),void 0):(this._super(e,t),"collapsible"===e&&(this.element.toggleClass("ui-tabs-collapsible",t),t||this.options.active!==!1||this._activate(0)),"event"===e&&this._setupEvents(t),"heightStyle"===e&&this._setupHeightStyle(t),void 0)},_sanitizeSelector:function(e){return e?e.replace(/[!"$%&'()*+,.\/:;<=>?@\[\]\^`{|}~]/g,"\\$&"):""},refresh:function(){var t=this.options,i=this.tablist.children(":has(a[href])");t.disabled=e.map(i.filter(".ui-state-disabled"),function(e){return i.index(e)}),this._processTabs(),t.active!==!1&&this.anchors.length?this.active.length&&!e.contains(this.tablist[0],this.active[0])?this.tabs.length===t.disabled.length?(t.active=!1,this.active=e()):this._activate(this._findNextTab(Math.max(0,t.active-1),!1)):t.active=this.tabs.index(this.active):(t.active=!1,this.active=e()),this._refresh()},_refresh:function(){this._setupDisabled(this.options.disabled),this._setupEvents(this.options.event),this._setupHeightStyle(this.options.heightStyle),this.tabs.not(this.active).attr({"aria-selected":"false","aria-expanded":"false",tabIndex:-1}),this.panels.not(this._getPanelForTab(this.active)).hide().attr({"aria-hidden":"true"}),this.active.length?(this.active.addClass("ui-tabs-active ui-state-active").attr({"aria-selected":"true","aria-expanded":"true",tabIndex:0}),this._getPanelForTab(this.active).show().attr({"aria-hidden":"false"})):this.tabs.eq(0).attr("tabIndex",0)},_processTabs:function(){var t=this;this.tablist=this._getList().addClass("ui-tabs-nav ui-helper-reset ui-helper-clearfix ui-widget-header ui-corner-all").attr("role","tablist"),this.tabs=this.tablist.find("> li:has(a[href])").addClass("ui-state-default ui-corner-top").attr({role:"tab",tabIndex:-1}),this.anchors=this.tabs.map(function(){return e("a",this)[0]
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n.map(k,nb,j),n.isFunction(j.opts.start)&&j.opts.start.call(a,j),n.fx.timer(n.extend(i,{elem:a,anim:j,queue:j.opts.queue})),j.progress(j.opts.progress).done(j.opts.done,j.opts.complete).fail(j.opts.fail).always(j.opts.always)}n.Animation=n.extend(qb,{tweeners:{"*":[function(a,b){var c=this.createTween(a,b);return X(c.elem,a,U.exec(b),c),c}]},tweener:function(a,b){n.isFunction(a)?(b=a,a=["*"]):a=a.match(G);for(var c,d=0,e=a.length;e>d;d++)c=a[d],qb.tweeners[c]=qb.tweeners[c]||[],qb.tweeners[c].unshift(b)},prefilters:[ob],prefilter:function(a,b){b?qb.prefilters.unshift(a):qb.prefilters.push(a)}}),n.speed=function(a,b,c){var d=a&&"object"==typeof a?n.extend({},a):{complete:c||!c&&b||n.isFunction(a)&&a,duration:a,easing:c&&b||b&&!n.isFunction(b)&&b};return d.duration=n.fx.off?0:"number"==typeof d.duration?d.duration:d.duration in n.fx.speeds?n.fx.speeds[d.duration]:n.fx.speeds._default,null!=d.queue&&d.queue!==!0||(d.queue="fx"),d.old=d.complete,d.complete=function(){n.isFunction(d.old)&&d.old.call(this),d.queue&&n.dequeue(this,d.queue)},d},n.fn.extend({fadeTo:function(a,b,c,d){return this.filter(W).css("opacity",0).show().end().animate({opacity:b},a,c,d)},animate:function(a,b,c,d){var e=n.isEmptyObject(a),f=n.speed(b,c,d),g=function(){var b=qb(this,n.extend({},a),f);(e||n._data(this,"finish"))&&b.stop(!0)};return g.finish=g,e||f.queue===!1?this.each(g):this.queue(f.queue,g)},stop:function(a,b,c){var d=function(a){var b=a.stop;delete a.stop,b(c)};return"string"!=typeof a&&(c=b,b=a,a=void 0),b&&a!==!1&&this.queue(a||"fx",[]),this.each(function(){var b=!0,e=null!=a&&a+"queueHooks",f=n.timers,g=n._data(this);if(e)g[e]&&g[e].stop&&d(g[e]);else for(e in 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a,b=n.timers,c=0;for(hb=n.now();c<b.length;c++)a=b[c],a()||b[c]!==a||b.splice(c--,1);b.length||n.fx.stop(),hb=void 0},n.fx.timer=function(a){n.timers.push(a),a()?n.fx.start():n.timers.pop()},n.fx.interval=13,n.fx.start=function(){ib||(ib=a.setInterval(n.fx.tick,n.fx.interval))},n.fx.stop=function(){a.clearInterval(ib),ib=null},n.fx.speeds={slow:600,fast:200,_default:400},n.fn.delay=function(b,c){return b=n.fx?n.fx.speeds[b]||b:b,c=c||"fx",this.queue(c,function(c,d){var e=a.setTimeout(c,b);d.stop=function(){a.clearTimeout(e)}})},function(){var a,b=d.createElement("input"),c=d.createElement("div"),e=d.createElement("select"),f=e.appendChild(d.createElement("option"));c=d.createElement("div"),c.setAttribute("className","t"),c.innerHTML="  <link/><table></table><a href='/a'>a</a><input type='checkbox'/>",a=c.getElementsByTagName("a")[0],b.setAttribute("type","checkbox"),c.appendChild(b),a=c.getElementsByTagName("a")[0],a.style.cssText="top:1px",l.getSetAttribute="t"!==c.className,l.style=/top/.test(a.getAttribute("style")),l.hrefNormalized="/a"===a.getAttribute("href"),l.checkOn=!!b.value,l.optSelected=f.selected,l.enctype=!!d.createElement("form").enctype,e.disabled=!0,l.optDisabled=!f.disabled,b=d.createElement("input"),b.setAttribute("value",""),l.input=""===b.getAttribute("value"),b.value="t",b.setAttribute("type","radio"),l.radioValue="t"===b.value}();var rb=/\r/g,sb=/[\x20\t\r\n\f]+/g;n.fn.extend({val:function(a){var b,c,d,e=this[0];{if(arguments.length)return d=n.isFunction(a),this.each(function(c){var e;1===this.nodeType&&(e=d?a.call(this,c,n(this).val()):a,null==e?e="":"number"==typeof e?e+="":n.isArray(e)&&(e=n.map(e,function(a){return null==a?"":a+""})),b=n.valHooks[this.type]||n.valHooks[this.nodeName.toLowerCase()],b&&"set"in b&&void 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\ No newline at end of file

From 8e778843d28b10cfd06f64bce92a127dfc839c31 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 11 Nov 2023 20:23:59 +0100
Subject: [PATCH 141/154] Node version rollback

---
 gateway/Dockerfile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/gateway/Dockerfile b/gateway/Dockerfile
index 0fdbe7a1..2ee0f484 100644
--- a/gateway/Dockerfile
+++ b/gateway/Dockerfile
@@ -1,7 +1,7 @@
 #
 # Build web-application.
 #
-FROM node:20.8-bullseye AS frontend
+FROM node:19.7-bullseye AS frontend
 
 ARG GOOGLE_ANALYTICS
 

From 29acaa32c1386e922ddce1ebe22caa6e71f4dbb8 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 11 Nov 2023 23:55:19 +0100
Subject: [PATCH 142/154] Add P2Rank version to the prediction metadata

---
 executor-p2rank/output_prankweb.py                 | 14 ++++++++++++++
 frontend/client/custom-types.ts                    |  2 ++
 frontend/client/viewer/application.tsx             |  1 +
 frontend/client/viewer/components/pocket-tabs.tsx  |  5 +++--
 .../viewer/components/prediction-info-tab.tsx      |  7 ++++---
 5 files changed, 24 insertions(+), 5 deletions(-)

diff --git a/executor-p2rank/output_prankweb.py b/executor-p2rank/output_prankweb.py
index 623245dd..11903eea 100644
--- a/executor-p2rank/output_prankweb.py
+++ b/executor-p2rank/output_prankweb.py
@@ -68,6 +68,16 @@ def _extension(file_name: str) -> str:
     """For 'name.ext' return 'ext'."""
     return file_name[file_name.rindex(".") + 1:]
 
+def _get_p2rank_version(file_name: str) -> str:
+    """Returns the P2rank version from the params file.
+    Supposes that one of the parameters starts with 'version:',
+    otherwise returns 'unknown'."""
+
+    with open(file_name) as stream:
+        for line in stream:
+            if line.startswith("version:"):
+                return line.split(":")[1].strip()
+    return "unknown"
 
 def _prepare_prediction_file(
         output_file: str,
@@ -82,6 +92,9 @@ def _prepare_prediction_file(
     structure_file = os.path.join(
         configuration.working_directory, "structure-information.json")
 
+    parameters_file = os.path.join(
+        p2rank_output, "params.txt")
+
     configuration.execute_command(
         f"{configuration.java_tools} structure-info"
         f" --input={structure.raw_structure_file}"
@@ -94,6 +107,7 @@ def _prepare_prediction_file(
             "pockets": load_pockets(predictions_file),
             "metadata": {
                 **structure.metadata,
+                "p2rank_version": _get_p2rank_version(parameters_file)
             },
         }, stream, indent=2)
 
diff --git a/frontend/client/custom-types.ts b/frontend/client/custom-types.ts
index b7396bc2..3c83407c 100644
--- a/frontend/client/custom-types.ts
+++ b/frontend/client/custom-types.ts
@@ -42,6 +42,8 @@ export interface PocketData {
 
 export interface Metadata {
     //metadata can contain anything at this point
+    "p2rank_version": string | undefined;
+    [key: string]: any;
 }
 
 export interface PredictionData {
diff --git a/frontend/client/viewer/application.tsx b/frontend/client/viewer/application.tsx
index 6c7a3c98..070ceeed 100644
--- a/frontend/client/viewer/application.tsx
+++ b/frontend/client/viewer/application.tsx
@@ -267,6 +267,7 @@ export class Application extends React.Component<ReactApplicationProps, ReactApp
                         key={this.state.numUpdated}
                         setTab={this.changeTab}
                         initialPocket={this.state.initialPocket}
+                        predictionData={this.state.data}
                     />
                 </div>
             );
diff --git a/frontend/client/viewer/components/pocket-tabs.tsx b/frontend/client/viewer/components/pocket-tabs.tsx
index 1e838b22..6889f5fa 100644
--- a/frontend/client/viewer/components/pocket-tabs.tsx
+++ b/frontend/client/viewer/components/pocket-tabs.tsx
@@ -4,7 +4,7 @@ import Tab from '@mui/material/Tab';
 import Box from '@mui/material/Box';
 import EnhancedTable from "./data-table";
 
-import { PocketData } from "../../custom-types";
+import { PocketData, PredictionData } from "../../custom-types";
 import { PredictionInfo } from "../../prankweb-api";
 import PredictionInfoTab from "./prediction-info-tab";
 import TasksTab from "./tasks-tab";
@@ -28,6 +28,7 @@ export default function BasicTabs(props: {
     tab: number,
     setTab: (tab: number, initialPocket?: number) => void,
     initialPocket: number;
+    predictionData: PredictionData;
 }) {
 
     const handleChange = (event: React.SyntheticEvent, newValue: number) => {
@@ -51,7 +52,7 @@ export default function BasicTabs(props: {
                     toggleAllPockets={props.toggleAllPockets} predictionInfo={props.predictionInfo} />
             </CustomTabPanel>
             <CustomTabPanel value={props.tab} index={1}>
-                <PredictionInfoTab predictionInfo={props.predictionInfo} />
+                <PredictionInfoTab predictionInfo={props.predictionInfo} predictionData={props.predictionData} />
             </CustomTabPanel>
             <CustomTabPanel value={props.tab} index={2}>
                 <TasksTab pockets={props.pockets} predictionInfo={props.predictionInfo} plugin={props.plugin} initialPocket={props.initialPocket} />
diff --git a/frontend/client/viewer/components/prediction-info-tab.tsx b/frontend/client/viewer/components/prediction-info-tab.tsx
index 914a06f6..ed965926 100644
--- a/frontend/client/viewer/components/prediction-info-tab.tsx
+++ b/frontend/client/viewer/components/prediction-info-tab.tsx
@@ -2,8 +2,9 @@ import React from "react";
 import { PredictionInfo } from "../../prankweb-api";
 import { Button, Paper, Table, TableRow, TableCell } from "@mui/material";
 import { getApiDownloadUrl } from "../../prankweb-api";
+import { PredictionData } from "../../custom-types";
 
-export default function PredictionInfoTab(props: { predictionInfo: PredictionInfo; }) {
+export default function PredictionInfoTab(props: { predictionInfo: PredictionInfo; predictionData: PredictionData; }) {
     const pInfo = props.predictionInfo;
     const isUserProvided = pInfo.database.includes("user-upload");
     const isPredicted = pInfo.metadata.predictedStructure === true;
@@ -51,8 +52,8 @@ export default function PredictionInfoTab(props: { predictionInfo: PredictionInf
             value: isPredicted ? "yes" : "no"
         },
         {
-            name: "Prediction model",
-            value: "TODO"
+            name: "P2Rank version",
+            value: props.predictionData.metadata.p2rank_version || "unknown, possibly 2.4"
         },
         {
             name: "",

From 438bc56b42bec65fd42b8708b4e301175313250c Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 18 Nov 2023 19:19:43 +0100
Subject: [PATCH 143/154] Replace docking module with DODO

---
 executor-docking/Dockerfile                   |  93 +++++++++++-------
 executor-docking/bin/lepro_linux_x86          | Bin 393682 -> 0 bytes
 executor-docking/requirements-docking.txt     |  11 ---
 executor-docking/run_docking.py               |  91 -----------------
 executor-docking/run_task.py                  |  38 ++++++-
 frontend/client/tasks/server-docking-task.tsx |   2 +-
 6 files changed, 93 insertions(+), 142 deletions(-)
 delete mode 100644 executor-docking/bin/lepro_linux_x86
 delete mode 100644 executor-docking/requirements-docking.txt
 delete mode 100644 executor-docking/run_docking.py

diff --git a/executor-docking/Dockerfile b/executor-docking/Dockerfile
index 22e7833a..6c1611be 100644
--- a/executor-docking/Dockerfile
+++ b/executor-docking/Dockerfile
@@ -2,16 +2,37 @@
 # executor-docking
 #
 
-FROM debian:bookworm-20230208
+FROM ubuntu:23.10
+
+# to prevent apt-get install from asking questions
+ARG DEBIAN_FRONTEND=noninteractive
 
 ARG CELERY_BROKER_URL="amqp://user-develop:develop@localhost:5672"
 
-RUN apt-get update \
-    && apt-get -y --no-install-recommends install \
-    wget curl \
-    python3 python3-pip vim \
+RUN apt-get update && \
+    apt-get install -y --no-install-recommends \
+    curl \
+    wget \
+    python3 \
+    python3-pip \
     python3-venv \
-    openbabel libopenbabel-dev nano
+    openbabel \
+    libopenbabel-dev nano \
+    software-properties-common \
+    build-essential \
+    libssl-dev \
+    zlib1g-dev \
+    libncurses5-dev \
+    libncursesw5-dev \
+    libreadline-dev \
+    libsqlite3-dev \
+    libgdbm-dev \
+    libdb5.3-dev \
+    libbz2-dev \
+    libexpat1-dev \
+    liblzma-dev \
+    tk-dev \
+    libffi-dev
 
 ARG UID=5988
 ARG GID=5988
@@ -30,47 +51,47 @@ RUN mkdir /data \
 
 # prankweb executor-docking
 WORKDIR /opt/executor-docking
-COPY --chown=user:user ./executor-docking/requirements.txt ./
-
-RUN pip3 install -r requirements.txt
 
-COPY --chown=user:user ./executor-docking/ ./
-RUN chmod a+x ./run_task.py
+RUN wget https://www.python.org/ftp/python/2.7.18/Python-2.7.18.tgz && \
+    tar xzf Python-2.7.18.tgz && \
+    rm Python-2.7.18.tgz && \
+    cd Python-2.7.18 && \
+    ./configure --enable-optimizations && \
+    make altinstall
 
-# docking tools
-# lepro as a binary
-RUN chmod a+x ./bin/lepro_linux_x86
+RUN curl https://bootstrap.pypa.io/pip/2.7/get-pip.py -o get-pip.py && \
+    python2.7 get-pip.py
 
-ENV PATH="${PATH}:/opt/executor-docking/bin"
+RUN python2.7 -m pip install numpy
 
-# install meeko and other python packages
-RUN pip3 install -r requirements-docking.txt
+RUN wget -q https://vina.scripps.edu/wp-content/uploads/sites/55/2020/12/autodock_vina_1_1_2_linux_x86.tgz && \
+    tar -xzvf autodock_vina_1_1_2_linux_x86.tgz && \
+    rm autodock_vina_1_1_2_linux_x86.tgz && \
+    mv autodock_vina_1_1_2_linux_x86 /opt/vina && \
+    ln -s /opt/vina/bin/vina /usr/local/bin/vina
 
-# install adfr
-# inspired by https://github.com/coleygroup/pyscreener
+RUN curl -L -o mgltools_x86_64Linux2_1.5.7p1.tar.gz https://ccsb.scripps.edu/mgltools/download/491/ && \
+    tar -xzf mgltools_x86_64Linux2_1.5.7p1.tar.gz && \
+    rm mgltools_x86_64Linux2_1.5.7p1.tar.gz && \
+    mv mgltools_x86_64Linux2_1.5.7 /opt/mgltools_x86_64Linux2_1.5.7 && \
+    tar -xzf /opt/mgltools_x86_64Linux2_1.5.7/MGLToolsPckgs.tar.gz -C /opt/mgltools_x86_64Linux2_1.5.7/ && \
+    rm /opt/mgltools_x86_64Linux2_1.5.7/MGLToolsPckgs.tar.gz
 
-RUN wget -O ADFRsuite.tar.gz https://ccsb.scripps.edu/adfr/download/1038/ -q \
-    && mv ADFRsuite.tar.gz ../ && cd .. \
-    && tar -xzvf ADFRsuite.tar.gz \
-    && cd ADFRsuite_* \
-    && echo "Y" | ./install.sh -d . -c 0 \
-    && cd .. \
-    && rm -rf ADFRsuite.tar.gz
+ENV PATH="/opt/mgltools_x86_64Linux2_1.5.7/MGLToolsPckgs/AutoDockTools/Utilities24/:${PATH}"
+ENV PYTHONPATH="/opt/mgltools_x86_64Linux2_1.5.7/MGLToolsPckgs/:${PYTHONPATH}"
 
 # a trick to work around a bug in MolKit MMCIF parser (MolKit/__init__.py calls MMCIFParser with an argument modelsAs=True, which is not supported by the parser)
-RUN sed -i 's/^        parser = MMCIFParser(filename, modelsAs=modelsAs)$/        parser = MMCIFParser(filename)/' /opt/ADFRsuite_x86_64Linux_1.0/CCSBpckgs/MolKit/__init__.py
+RUN sed -i 's/^        parser = MMCIFParser(filename, modelsAs=modelsAs)$/        parser = MMCIFParser(filename)/' /opt/mgltools_x86_64Linux2_1.5.7/MGLToolsPckgs/MolKit/__init__.py
 
-ENV PATH="${PATH}:/opt/ADFRsuite_x86_64Linux_1.0/bin"
+# install dodo (docking in docker)
+# https://github.com/kiarka7/DODO
+RUN wget -q https://raw.githubusercontent.com/luk27official/DODO/6de235fda620daafb64964c1efd556f5653b7fd8/run_docking.py -O /opt/executor-docking/run_docking.py
 
-# install vina
-
-RUN mkdir /opt/vina && cd /opt/vina \
-    && wget https://vina.scripps.edu/wp-content/uploads/sites/55/2020/12/autodock_vina_1_1_2_linux_x86.tgz -q \
-    && tar -xzvf autodock_vina_1_1_2_linux_x86.tgz \
-    && mkdir /opt/vina/bin \
-    && mv autodock_vina_1_1_2_linux_x86/bin/* /opt/vina/bin/
+COPY --chown=user:user ./executor-docking/requirements.txt ./
+RUN pip3 install -r requirements.txt
 
-ENV PATH="${PATH}:/opt/vina/bin"
+COPY --chown=user:user ./executor-docking/ ./
+RUN chmod a+x ./run_task.py
 
 #
 # environment
diff --git a/executor-docking/bin/lepro_linux_x86 b/executor-docking/bin/lepro_linux_x86
deleted file mode 100644
index 221dfbd63c4274f947e41fe313847c8cd8edc7da..0000000000000000000000000000000000000000
GIT binary patch
literal 0
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zI>JEIotBHQIG|UWjbw5!OUM*d&YnvBwy?T{%$$jK7+Ii&DH;V0)4{}8bozCT37yKm
zRPxnJqG?S-o!ZcAu$gzs)T>S=V)MzJk@>%#Yw<i|TBaFWtZx_#NaS~^EU?{(Wz%TC
zavOp2yPS?@<{GeMosuwhg;zWy*uufuUn^d%!V2T89KAe14Ss7$)st0$igRf-HN7SU
zuhgh&;~K|8?PMw`(6#0)N=h_(<!N+jSVbPyE|q6tYMQfWwvtS2No_+yIPMeOFuE?e
zQG;?M<VSF|)p1%lD)nh+#+JL`%mls%)LW~K%f&gl{g}UDX9Ig8Z=-z<#Ewz!S_@js
zNL<;bg5kvmysv34p$~Vd^VW^@TC2XdV}uR62!31C>L<mb<7-O*hg^-vR%<j*P36)Q
zLW-gWg3?{AIns8Z786dR5!8@0^Vg~Hm96{$kaoD*5$O(K?FcU_ENCOu%i^F^s(1o7
z7yOuB(_&{xza=3(Ic-ezR+uRtH;i>xG?<uyqK)N|hXwXYZ&lQA7Lo6qjb%lf`s)m3
zYMV)9BD(7m<crPs49U0kIs-Ln4fS?eDBlax!7&yYN4K!48IKd>#1lR~t!wG%6K;1?
z^{7xOXX|F`9GKu$JO=!!=XA=_R7n#4)8fxizg*L0EO)U{mF$?dK$@1cx631fWPMnO
zZfmLQbX?EHmQ4$_YPWnHmS1FAw7AT0d+9xUqjNIW@gDwWtJ2Jsd^H&F?V?ng^!I>Z
zHn}nOE+YmnuD3G8Isw`=P;c2{;vGVsncX325Ey-IpGCF0;j7SQWVC8elD62SbIWj#
zY8`_8%c}62?PwM2o;Eyg&~cW$RH!0vx`ja^gEPlBzEs*&M<yfc%yc><wCjG_D>v0z
zM(==A)=`2|8d-Tje5s2$7T;PONg53AFD+pAtCgu=mCduqfLi4Gh_>+%HUve>>$Cz+
zPHhg=y}lzXc=D^e*tuI-5p8_aIB4O|1Q^HVfrLd+Xlq1%Q+t(O#BH5QMH00PAh(>_
zM17=n3Q0D$`ogXhH93iG@qx@nCe~akenlg)8D82z!Y4a=S<!15wxNgG-Kd<gnHnOf
zAH!a|a}rB}j+-{OnAN1*p^5}03YUp!xm6#Om;T1;<oxKG_hMbScEbYQRSOQ6X9Mdb
vJ$~}<i16Why`ZN`I=EePTPX1uQai&qO%8D){Hw$fe+i6*TX;J8hpztzl+_sU

diff --git a/executor-docking/requirements-docking.txt b/executor-docking/requirements-docking.txt
deleted file mode 100644
index 9dc40516..00000000
--- a/executor-docking/requirements-docking.txt
+++ /dev/null
@@ -1,11 +0,0 @@
-six==1.16.0
-tzdata==2023.3
-numpy==1.26.1
-scipy==1.11.3
-Pillow==10.1.0
-rdkit==2023.3.3
-pandas==2.1.1
-python-dateutil==2.8.2
-celery==5.3.4
-pytz==2023.3.post1
-meeko==0.5.0
diff --git a/executor-docking/run_docking.py b/executor-docking/run_docking.py
deleted file mode 100644
index d0b860ac..00000000
--- a/executor-docking/run_docking.py
+++ /dev/null
@@ -1,91 +0,0 @@
-#!/usr/bin/env python3
-
-import os
-import json
-import subprocess
-import gzip
-import shutil
-
-import rdkit
-import meeko
-
-
-"""
-This method will prepare the ligand from the SMILES string for docking and writes the PDBQT result to the given file.
-"""
-def prepare_ligand(inputFile: str, ligandFile: str):
-    smiles = ""
-    with open(inputFile) as inp:
-        input_json = json.load(inp)
-        smiles = input_json['hash']
-    lig = rdkit.Chem.MolFromSmiles(smiles)
-    protonated_lig = rdkit.Chem.AddHs(lig)
-    rdkit.Chem.AllChem.EmbedMolecule(protonated_lig,randomSeed=0xf00d,useRandomCoords=True)
-
-    meeko_prep = meeko.MoleculePreparation()
-    mol_setups = meeko_prep.prepare(protonated_lig)
-    lig_pdbqt = ""
-    for setup in mol_setups:
-        pdbqt_string, is_ok, error_msg = meeko.PDBQTWriterLegacy.write_string(setup)
-        if is_ok:
-            lig_pdbqt += pdbqt_string
-
-    #lig_pdbqt = meeko_prep.write_pdbqt_string()
-
-    with open(ligandFile, "w") as f:
-        f.write(lig_pdbqt)
-
-"""
-This method creates a configuration file for the docking program AutoDock Vina from the bounding box data in the input file.
-"""
-def prepare_bounding_box(inputFile: str, boxFile: str):
-    with open(boxFile, "w") as f, open(inputFile) as inp:
-        input_json = json.load(inp)
-        f.write(f"center_x = {input_json['bounding_box']['center']['x']}\n")
-        f.write(f"center_y = {input_json['bounding_box']['center']['y']}\n")
-        f.write(f"center_z = {input_json['bounding_box']['center']['z']}\n")
-
-        f.write(f"size_x = {input_json['bounding_box']['size']['x']}\n")
-        f.write(f"size_y = {input_json['bounding_box']['size']['y']}\n")
-        f.write(f"size_z = {input_json['bounding_box']['size']['z']}\n")
-
-"""
-This method tries to dock the given ligand to the given receptor using AutoDock Vina.
-"""
-def dock_molecule(inputFile: str, structureFileGzip: str, task_directory: str):
-    # unzip the pdb/mmCIF file
-    extension = structureFileGzip.split(".")[-2]
-    structureFile = os.path.join(task_directory, "structure." + extension)
-
-    with gzip.open(structureFileGzip, 'rb') as f_in:
-        with open(structureFile, 'wb') as f_out:
-            shutil.copyfileobj(f_in, f_out)
-
-    # clean pdb using lePro tool, does not apply to mmCIF files
-    if structureFile.endswith(".pdb"):
-        subprocess.run(["lepro_linux_x86", structureFile])
-        os.remove(structureFile)
-        shutil.move(os.path.join(os.getcwd(), "pro.pdb"), structureFile) # Output from lepro is pro.pdb
-
-    receptor_name = structureFile.replace(extension, "_receptor.pdbqt")
-
-    # prepare receptor using prepare_receptor tool from ADFR suite
-    subprocess.run(["prepare_receptor", "-r", structureFile, "-o", receptor_name])
-
-    ligandFile = structureFile.replace(extension, "_ligand.pdbqt")
-
-    prepare_ligand(inputFile, ligandFile)
-
-    boxFile = structureFile.replace(extension, "_receptor_vina_box.txt")
-
-    prepare_bounding_box(inputFile, boxFile)
-
-    logFile = structureFile.replace(extension, "_log_vina.txt")
-    outFile = os.path.join(task_directory, "public", "out_vina.pdbqt")
-    os.makedirs(os.path.dirname(outFile), exist_ok=True)
-
-    # docking
-    subprocess.run(["vina", "--receptor", receptor_name, "--ligand", ligandFile, "--config", boxFile, "--exhaustiveness=32", "--log", logFile, "--out", outFile])
-
-if __name__ == "__main__":
-    pass
\ No newline at end of file
diff --git a/executor-docking/run_task.py b/executor-docking/run_task.py
index 54af9b7d..76004e21 100644
--- a/executor-docking/run_task.py
+++ b/executor-docking/run_task.py
@@ -9,8 +9,10 @@
 import json
 import time
 import glob
+import gzip
+import shutil
 
-from run_docking import dock_molecule
+from run_docking import run_docking
 
 class Status(enum.Enum):
     """
@@ -63,6 +65,35 @@ def get_prediction_path(docking_directory: str):
     #currently assuming that the docking and predictions paths are different just by the name
     return os.path.join(get_prediction_directory(docking_directory), "public", "prediction.json")
 
+def prepare_docking(input_file: str, structure_file_gzip: str, task_directory: str):
+    # unzip the pdb/mmCIF file
+    extension = structure_file_gzip.split(".")[-2]
+    structureFile = os.path.join(task_directory, ("structure." + extension))
+
+    with gzip.open(structure_file_gzip, 'rb') as f_in:
+        with open(structureFile, 'wb') as f_out:
+            shutil.copyfileobj(f_in, f_out)
+    
+    # create a smiles file from the ligand
+    ligandFile = os.path.join(task_directory, "ligand.smi")
+    with open(input_file) as inp, open(ligandFile, "w") as f:
+        input_json = json.load(inp)
+        f.write(input_json["hash"])
+
+    # prepare the input file
+    new_input_file = os.path.join(task_directory, "docking_parameters.json")
+    with open(input_file) as inp, open(new_input_file, "w") as out:
+        input_json = json.load(inp)
+        out_json = {}
+
+        out_json["receptor"] = structureFile
+        out_json["ligand"] = ligandFile
+        out_json["output"] = os.path.join(task_directory, "public", "out_vina.pdbqt")
+        out_json["center"] = input_json["bounding_box"]["center"]
+        out_json["size"] = input_json["bounding_box"]["size"]
+
+        json.dump(out_json, out)
+
 def execute_directory_task(docking_directory: str, taskId: int):
     """
     Method to execute a task for a given directory and a given taskId.
@@ -98,7 +129,8 @@ def execute_directory_task(docking_directory: str, taskId: int):
     
     #try to dock the molecule
     try:
-        dock_molecule(os.path.join(docking_directory, str(taskId), "input.json"), structure_file, os.path.join(docking_directory, str(taskId)))
+        prepare_docking(os.path.join(docking_directory, str(taskId), "input.json"), structure_file, os.path.join(docking_directory, str(taskId)))
+        run_docking(os.path.join(docking_directory, str(taskId), "docking_parameters.json"), os.path.join(docking_directory, str(taskId)), os.path.join(docking_directory, str(taskId)), "public")
     except Exception as e:
         print(repr(e))
         print(str(e))
@@ -118,7 +150,7 @@ def execute_directory_task(docking_directory: str, taskId: int):
     else:
         prediction_name = docking_directory.split("/")[6]
 
-    result_url = "./api/v2/docking/" + database_name + "/" + prediction_name + "/public/out_vina.pdbqt"
+    result_url = "./api/v2/docking/" + database_name + "/" + prediction_name + "/public/results.zip"
     result.append({
         "url": result_url
     })
diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index eb8cce3e..4f75a7ae 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -129,7 +129,7 @@ export function downloadDockingResult(hash: string, fileURL: string, pocket: str
             link.href = url;
             link.setAttribute(
                 'download',
-                `result.pdbqt`,
+                `result.zip`,
             );
 
             document.body.appendChild(link);

From 22f083631b71ce67c72c7984d7e2264c5041937e Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 4 Dec 2023 20:32:24 +0100
Subject: [PATCH 144/154] Docker update env variables

---
 docker-compose-prankweb.yml | 3 ++-
 web-server/Dockerfile       | 4 ++--
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/docker-compose-prankweb.yml b/docker-compose-prankweb.yml
index 6dd0d6a8..c7c8d963 100644
--- a/docker-compose-prankweb.yml
+++ b/docker-compose-prankweb.yml
@@ -46,7 +46,8 @@ services:
         GID: ${GID}
     environment:
       CELERY_BROKER_URL: "amqp://${RABBITMQ_DEFAULT_USER}:${RABBITMQ_DEFAULT_PASS}@rabbitmq:5672"
-      PRANKWEB_DATA: "/data/prankweb"
+      PRANKWEB_DATA_PREDICTIONS: "/data/prankweb/predictions/"
+      PRANKWEB_DATA_DOCKING: "/data/prankweb/docking/"
     restart: unless-stopped
     volumes:
       - predictions:/data/prankweb
diff --git a/web-server/Dockerfile b/web-server/Dockerfile
index 821b2fe8..808a412a 100644
--- a/web-server/Dockerfile
+++ b/web-server/Dockerfile
@@ -6,8 +6,8 @@ ARG GID=5988
 ENV PYTHONDONTWRITEBYTECODE=1
 ENV PYTHONUNBUFFERED=1
 
-ENV PRANKWEB_DATA_PREDICTIONS="/data/prankweb/"
-ENV PRANKWEB_DATA_DOCKING="/data/prankweb/"
+ENV PRANKWEB_DATA_PREDICTIONS="/data/prankweb/predictions/"
+ENV PRANKWEB_DATA_DOCKING="/data/prankweb/docking/"
 
 RUN apt-get update \
   && apt-get -y --no-install-recommends install \

From 35f133e70481148963357ebf429b8459cbe0e676 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Mon, 4 Dec 2023 21:29:19 +0100
Subject: [PATCH 145/154] Docking API update

---
 web-server/src/api_v2.py       | 11 +++++++
 web-server/src/docking_task.py | 60 ++++++++++++++++------------------
 2 files changed, 39 insertions(+), 32 deletions(-)

diff --git a/web-server/src/api_v2.py b/web-server/src/api_v2.py
index b3263328..1334d77a 100644
--- a/web-server/src/api_v2.py
+++ b/web-server/src/api_v2.py
@@ -17,6 +17,7 @@
     ]
 }
 
+# prediction routes
 
 @api_v2.route(
     "/prediction/<database_name>/<prediction_name>",
@@ -61,12 +62,17 @@ def route_get_file(database_name: str, prediction_name: str, file_name: str):
         return "", 404
     return database.get_file(prediction_name.upper(), file_name)
 
+# docking routes
 
 @api_v2.route(
     "/docking/<database_name>/<prediction_name>/post",
     methods=["POST"]
 )
 def route_post_docking_file(database_name: str, prediction_name: str):
+    """Post a docking task to the server.
+    Request body should be a JSON object with the following fields:
+    - hash: str (SMILES for the ligand)
+    - pocket: int (pocket number)"""
     data = request.get_json(force=True) or {}
     dt = DockingTask(database_name=database_name)
     return dt.post_task(prediction_name.upper(), data)
@@ -76,6 +82,10 @@ def route_post_docking_file(database_name: str, prediction_name: str):
     methods=["POST"]
 )
 def route_get_docking_file_with_param(database_name: str, prediction_name: str, file_name: str):
+    """Get a docking file from the server.
+    Request body should be a JSON object with the following fields:
+    - hash: str (SMILES for the ligand)
+    - pocket: int (pocket number)"""
     data = request.get_json(force=True)
     param = data.get("hash", None)
     pocket = data.get("pocket", None)
@@ -89,5 +99,6 @@ def route_get_docking_file_with_param(database_name: str, prediction_name: str,
     methods=["GET"]
 )
 def route_get_all_docking_tasks(database_name: str, prediction_name: str):
+    """Get all docking tasks from the server."""
     dt = DockingTask(database_name=database_name)
     return dt.get_all_tasks(prediction_name.upper())
\ No newline at end of file
diff --git a/web-server/src/docking_task.py b/web-server/src/docking_task.py
index 05fc2522..c2f59730 100644
--- a/web-server/src/docking_task.py
+++ b/web-server/src/docking_task.py
@@ -86,44 +86,40 @@ def post_task(self, prediction_id: str, data: dict):
         directory = self._get_directory(prediction_id)
         if directory is None:
             return "", 404
+
         if data is None: #user did not provide any data with the post request
             return "", 400
-        if os.path.exists(directory):
+
+        taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data)
+
+        if os.path.exists(directory) and os.path.exists(_info_file(taskinfo)):
             #if the info file exists, we have to append the new info to the existing file
-            taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data)
-            if(os.path.exists(_info_file(taskinfo))):
-                try:
-                    with open(_info_file(taskinfo), "r+") as f:
-                        fileData = json.load(f)
-                        #we check if the task already exists
-                        for task in fileData["tasks"]:
-                            if task["initialData"] == {
-                                "hash": data["hash"],
-                                "pocket": data["pocket"],
-                            }:
-                                return self._response_file(directory, "info.json")
+            try:
+                with open(_info_file(taskinfo), "r+") as f:
+                    fileData = json.load(f)
+                    #we check if the task already exists
+                    for task in fileData["tasks"]:
+                        if task["initialData"] == {
+                            "hash": data["hash"],
+                            "pocket": data["pocket"],
+                        }:
+                            return self._response_file(directory, "info.json")
 
-                        taskinfo.taskId = len(fileData["tasks"])
-                        fileData["tasks"].append(_create_info(taskinfo))
-                        f.seek(0)
-                        f.write(json.dumps(fileData))
-                    
-                    _save_input(taskinfo, data)
-                    submit_directory_for_docking(taskinfo.directory, taskinfo.taskId)
-                    return self._response_file(taskinfo.directory, "info.json")
-                except:
-                    #something went wrong on our side
-                    return "", 500
-            else:
-                #else we create a new info file
-                taskinfo.taskId = 0
+                    taskinfo.taskId = len(fileData["tasks"])
+                    fileData["tasks"].append(_create_info(taskinfo))
+                    f.seek(0)
+                    f.write(json.dumps(fileData))
+                
                 _save_input(taskinfo, data)
-                return _create_docking_task_file(taskinfo)
+                submit_directory_for_docking(taskinfo.directory, taskinfo.taskId)
+                return self._response_file(taskinfo.directory, "info.json")
+            except:
+                #something went wrong on our side
+                return "", 500
         
         #else we create a new info file
-        taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data)
-        taskinfo.taskId = 0
-        
+        os.makedirs(directory, exist_ok=True)
+        taskinfo = TaskInfo(directory=directory, identifier=prediction_id, data=data, taskId=0)
         _save_input(taskinfo, data)
         return _create_docking_task_file(taskinfo)
     
@@ -134,7 +130,7 @@ def get_all_tasks(self, prediction_id: str):
         directory = self._get_directory(prediction_id)
         if directory is None:
             return "", 404
-        if os.path.exists(directory):
+        if os.path.exists(directory) and os.path.exists(_info_file_str(directory)):
             return self._response_file(directory, "info.json")
         
         return "", 404

From c5c2328819e6a93945562714ba09bce57aa58cf4 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 4 Jan 2024 12:04:59 +0100
Subject: [PATCH 146/154] Optimize frontend Dockerfile

---
 gateway/Dockerfile | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/gateway/Dockerfile b/gateway/Dockerfile
index 2ee0f484..2597d864 100644
--- a/gateway/Dockerfile
+++ b/gateway/Dockerfile
@@ -13,6 +13,10 @@ COPY ./frontend/package-lock.json ./
 
 RUN npm ci
 
+#
+# Build the application.
+#
+FROM frontend AS build
 # copy the rest of the source codes and build the application
 COPY ./frontend/ ./
 

From 3f3a7f08aa7b206cc80cda06c0e4651f04ee3d8f Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 4 Jan 2024 12:05:15 +0100
Subject: [PATCH 147/154] Change docking result filename

---
 frontend/client/tasks/server-docking-task.tsx | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/frontend/client/tasks/server-docking-task.tsx b/frontend/client/tasks/server-docking-task.tsx
index 4f75a7ae..ccd43ff7 100644
--- a/frontend/client/tasks/server-docking-task.tsx
+++ b/frontend/client/tasks/server-docking-task.tsx
@@ -126,10 +126,11 @@ export function downloadDockingResult(hash: string, fileURL: string, pocket: str
                 new Blob([blob]),
             );
             const link = document.createElement('a');
+            const today = new Date();
             link.href = url;
             link.setAttribute(
                 'download',
-                `result.zip`,
+                `result-${today.toISOString()}.zip`,
             );
 
             document.body.appendChild(link);

From 36f2e6ce2fdffc50a11fae881f946e3b641c7912 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 4 Jan 2024 12:05:50 +0100
Subject: [PATCH 148/154] Upgrade docking module

---
 executor-docking/Dockerfile       | 7 +++++--
 executor-docking/requirements.txt | 1 +
 2 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/executor-docking/Dockerfile b/executor-docking/Dockerfile
index 6c1611be..be6f10ec 100644
--- a/executor-docking/Dockerfile
+++ b/executor-docking/Dockerfile
@@ -2,7 +2,7 @@
 # executor-docking
 #
 
-FROM ubuntu:23.10
+FROM ubuntu:23.10 AS base
 
 # to prevent apt-get install from asking questions
 ARG DEBIAN_FRONTEND=noninteractive
@@ -83,9 +83,12 @@ ENV PYTHONPATH="/opt/mgltools_x86_64Linux2_1.5.7/MGLToolsPckgs/:${PYTHONPATH}"
 # a trick to work around a bug in MolKit MMCIF parser (MolKit/__init__.py calls MMCIFParser with an argument modelsAs=True, which is not supported by the parser)
 RUN sed -i 's/^        parser = MMCIFParser(filename, modelsAs=modelsAs)$/        parser = MMCIFParser(filename)/' /opt/mgltools_x86_64Linux2_1.5.7/MGLToolsPckgs/MolKit/__init__.py
 
+# stage 2 - install docking scripts
+FROM base AS final
+
 # install dodo (docking in docker)
 # https://github.com/kiarka7/DODO
-RUN wget -q https://raw.githubusercontent.com/luk27official/DODO/6de235fda620daafb64964c1efd556f5653b7fd8/run_docking.py -O /opt/executor-docking/run_docking.py
+RUN wget -q https://raw.githubusercontent.com/kiarka7/DODO/1a9001a2996325f78a656c14fcf1503b8bfc0674/run_docking.py -O /opt/executor-docking/run_docking.py
 
 COPY --chown=user:user ./executor-docking/requirements.txt ./
 RUN pip3 install -r requirements.txt
diff --git a/executor-docking/requirements.txt b/executor-docking/requirements.txt
index 688fd88e..f7487bed 100644
--- a/executor-docking/requirements.txt
+++ b/executor-docking/requirements.txt
@@ -1,3 +1,4 @@
 requests==2.31.0
 eventlet==0.33.3
 celery==5.3.4
+biopython==1.82

From 7c4bfaa2117a7d537b2f3000d98ab0209f256504 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 4 Jan 2024 12:57:33 +0100
Subject: [PATCH 149/154] Fix Gateway Dockerfile

---
 gateway/Dockerfile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/gateway/Dockerfile b/gateway/Dockerfile
index 2597d864..a7f0236b 100644
--- a/gateway/Dockerfile
+++ b/gateway/Dockerfile
@@ -43,7 +43,7 @@ FROM nginx:1.25.2
 
 RUN rm /etc/nginx/conf.d/default.conf
 
-COPY --from=frontend /opt/frontend/dist /opt/prankweb-frontend
+COPY --from=build /opt/frontend/dist /opt/prankweb-frontend
 COPY --from=htpasswd /opt/htpasswd/.htpasswd /etc/apache2/.htpasswd
 
 COPY ./gateway/nginx/gateway.conf /etc/nginx/conf.d/

From 57c1b4bcf48bf7abb38ed60a43de42c920c23c56 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Thu, 4 Jan 2024 13:22:11 +0100
Subject: [PATCH 150/154] Disable Celery logging

---
 executor-docking/celery_docking.py | 37 ++++++++++++++++--------------
 1 file changed, 20 insertions(+), 17 deletions(-)

diff --git a/executor-docking/celery_docking.py b/executor-docking/celery_docking.py
index c6f4617a..8f75c4b8 100644
--- a/executor-docking/celery_docking.py
+++ b/executor-docking/celery_docking.py
@@ -6,25 +6,28 @@
 prankweb = celery.Celery("prankweb")
 
 if "CELERY_BROKER_URL" in os.environ:
-    prankweb.conf.update({
-        "broker_url": os.environ["CELERY_BROKER_URL"],
-        "broker_connection_retry_on_startup": True,
-    })
+    prankweb.conf.update(
+        {
+            "broker_url": os.environ["CELERY_BROKER_URL"],
+            "broker_connection_retry_on_startup": True,
+        }
+    )
 elif "CELERY_BROKER_PATH" in os.environ:
     folder = os.environ["CELERY_BROKER_PATH"]
-    prankweb.conf.update({
-        "broker_url": "filesystem://",
-        "broker_transport_options": {
-            "data_folder_in": folder + "/queue/",
-            "data_folder_out": folder + "/queue/",
-            "data_folder_processed": folder + "/processed/"
-        },
-        "broker_connection_retry_on_startup": True,
-    })
-
-# TODO: uncomment this later
+    prankweb.conf.update(
+        {
+            "broker_url": "filesystem://",
+            "broker_transport_options": {
+                "data_folder_in": folder + "/queue/",
+                "data_folder_out": folder + "/queue/",
+                "data_folder_processed": folder + "/processed/",
+            },
+            "broker_connection_retry_on_startup": True,
+        }
+    )
+
+
 # when uncommented, this will disable logging for Celery (including prints to stdout)
-"""
 @celery.signals.setup_logging.connect
 def setup_celery_logging(**kwargs):
     # We do nothing here to disable logging.
@@ -33,7 +36,7 @@ def setup_celery_logging(**kwargs):
 
 # https://github.com/celery/celery/issues/2509
 prankweb.log.setup()
-"""
+
 
 @prankweb.task(name="docking")
 def celery_run_docking(directory: str, taskId):

From 8fe2b0c766f082b5e2dd8cd525f22d96a715139c Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sun, 7 Jan 2024 20:01:45 +0100
Subject: [PATCH 151/154] Handle zero pockets

---
 frontend/client/viewer/components/data-table.tsx |  3 +++
 frontend/client/viewer/components/no-pockets.tsx | 13 +++++++++++++
 frontend/client/viewer/components/tasks-tab.tsx  |  3 +++
 3 files changed, 19 insertions(+)
 create mode 100644 frontend/client/viewer/components/no-pockets.tsx

diff --git a/frontend/client/viewer/components/data-table.tsx b/frontend/client/viewer/components/data-table.tsx
index 6969b05f..29212ffc 100644
--- a/frontend/client/viewer/components/data-table.tsx
+++ b/frontend/client/viewer/components/data-table.tsx
@@ -19,6 +19,7 @@ import DataTableRow from './data-table-row';
 import { getComparator, Order } from './tools';
 import { PocketData } from '../../custom-types';
 import { PredictionInfo } from "../../prankweb-api";
+import NoPockets from "./no-pockets";
 
 interface HeadCell {
     id: keyof PocketData | null;
@@ -201,6 +202,8 @@ export default function EnhancedTable(props: {
         });
     }
 
+    if (props.pockets.length === 0) return <NoPockets />;
+
     return (
         <Box sx={{ width: '100%' }}>
             <Paper sx={{ width: '100%' }}>
diff --git a/frontend/client/viewer/components/no-pockets.tsx b/frontend/client/viewer/components/no-pockets.tsx
new file mode 100644
index 00000000..b7c3ba89
--- /dev/null
+++ b/frontend/client/viewer/components/no-pockets.tsx
@@ -0,0 +1,13 @@
+import { Typography } from "@mui/material";
+import React from "react";
+
+export default function NoPockets() {
+    return (
+        <Typography
+            sx={{ flex: '1 1 100%', pl: { sm: 2 }, pr: { xs: 1, sm: 1 }, pt: 2 }}
+            variant="h6"
+        >
+            No pockets found.
+        </Typography>
+    );
+}
\ No newline at end of file
diff --git a/frontend/client/viewer/components/tasks-tab.tsx b/frontend/client/viewer/components/tasks-tab.tsx
index 1ecc52bc..1ba9a05e 100644
--- a/frontend/client/viewer/components/tasks-tab.tsx
+++ b/frontend/client/viewer/components/tasks-tab.tsx
@@ -13,6 +13,7 @@ import { computeDockingTaskOnBackend } from "../../tasks/server-docking-task";
 import { PluginUIContext } from "molstar/lib/mol-plugin-ui/context";
 import { computePocketVolume } from "../../tasks/client-atoms-volume";
 import { TasksTable } from "./tasks-table";
+import NoPockets from "./no-pockets";
 
 enum TaskType {
     Client,
@@ -118,6 +119,8 @@ export default function TasksTab(props: { pockets: PocketData[], predictionInfo:
         setForceUpdate(prevState => prevState + 1);
     };
 
+    if (props.pockets.length === 0) return <NoPockets />;
+
     return (
         <div>
             <Paper>

From f7bf1137ab76b6a7177d3466c339a792be428a18 Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 13 Jan 2024 15:33:28 +0100
Subject: [PATCH 152/154] Update about & help pages

---
 frontend/client/about/about.html             | 318 +++++++++----------
 frontend/client/help/help.html               |  60 +++-
 frontend/public/assets/images/help-00-v3.png | Bin 0 -> 307796 bytes
 frontend/public/assets/images/help-00.png    | Bin 307796 -> 618252 bytes
 4 files changed, 196 insertions(+), 182 deletions(-)
 create mode 100644 frontend/public/assets/images/help-00-v3.png

diff --git a/frontend/client/about/about.html b/frontend/client/about/about.html
index c40f4c16..811be45a 100644
--- a/frontend/client/about/about.html
+++ b/frontend/client/about/about.html
@@ -1,187 +1,175 @@
 <!DOCTYPE html>
 <html lang="en">
+
 <head>
-@require("../partials/head.html")
+  @require("../partials/head.html")
 </head>
+
 <body>
-@require("../partials/navigation.html")
-<div class="container">
+  @require("../partials/navigation.html")
+  <div class="container">
 
-  <h1 id="about">About</h1>
-  <p>
-    Proteins are fundamental building blocks of all living organisms. They
-    perform their function by binding to other molecules. This project deals
-    with interactions between proteins and small molecules (so called
-    ligands) because most of the currently used drugs are small molecules.
-    While there are several tools that can predict these interactions, they
-    are almost none for their visualization. Thus, we built a new
-    visualization website by combining several protein visualizers together.
-    Since evolutionary homology correlates with binding sites, our web
-    interface also displays homology for comparison. We developed several
-    ways how to calculate homology, and used it to improve detection of
-    protein-ligand binding sites. Here we present PrankWeb, a modern web
-    application for structure and sequence visualization of a protein and
-    its protein-ligand binding sites as well as evolutionary homology. We
-    hope that it will provide a quick and convenient way for scientists to
-    analyze proteins.
-  </p>
+    <h1 id="about">About</h1>
+    <p>
+      Proteins are fundamental building blocks of all living organisms. They
+      perform their function by binding to other molecules. This project deals
+      with interactions between proteins and small molecules (so called
+      ligands) because most of the currently used drugs are small molecules.
+      While there are several tools that can predict these interactions, there
+      are almost none for their visualization. Thus, we have built a new
+      visualization website by combining several protein visualizers together.
+      Since evolutionary homology correlates with binding sites, our web
+      interface also displays homology for comparison. We developed several
+      ways how to calculate homology, and used it to improve detection of
+      protein-ligand binding sites. Here we present PrankWeb, a modern web
+      application for structure and sequence visualization of a protein and
+      its protein-ligand binding sites as well as evolutionary homology. We
+      hope that it will provide a quick and convenient way for scientists to
+      analyze proteins.
+    </p>
 
-  <h2 id="p2rank">Underlying method</h2>
-  <p>
-    PrankWeb is web interface based on
-    <a
-      href="https://github.com/cusbg/p2rank-framework"
-      target="_blank"
-    >
-      P2Rank standalone method
-    </a>.
-    For batch-processing, it is recommended to download
-    <a
-      href="https://github.com/rdk/p2rank"
-      target="_blank"
-    >
-      standalone version
-    </a>
-    of P2Rank and run experiments locally.
-  </p>
+    <h2 id="p2rank">Underlying method</h2>
+    <p>
+      PrankWeb is web interface based on
+      <a href="https://github.com/cusbg/p2rank-framework" target="_blank">P2Rank standalone method</a>.
+      For batch-processing, it is recommended to download
+      <a href="https://github.com/rdk/p2rank" target="_blank">standalone version</a>
+      of P2Rank and run experiments locally.
+    </p>
 
-  <h2 id="datasets">Training Datasets</h2>
-  <p>
-    PrankWeb classification models have been trained and validated on
-    <a href="https://github.com/rdk/p2rank-datasets" target="_blank">
-      publicly available datasets
-    </a>.
-  </p>
+    <h2 id="datasets">Training Datasets</h2>
+    <p>
+      PrankWeb classification models have been trained and validated on
+      <a href="https://github.com/rdk/p2rank-datasets" target="_blank">publicly available datasets</a>.
+    </p>
 
-  <h2 id="precomputed-predictions">Precomputed predictions</h2>
-  <p>
-    We have computed the ligand-binding sites predictions for two components of the AlphaFold DB, the “model organism proteomes” and “Swiss-Prot”, as well as PDB.
-    For each database, AlphaFold DB and PDB, we computed the prediction with and without conservations.
-    What is available for download is the content of the <em>predictions</em> directory created as described at wiki page
-    <a href="https://github.com/cusbg/p2rank-framework/wiki/Large-scale-Predictions">Large scale Predictions</a>.
-  </p>
-  <ul>
-    <li>
-      <a href="https://prankweb.cz/www/prankweb/PDBe-p2rank-2.4-conservation-hmm.tar.gz">
-        PDB with conservation
-      </a> (183051 predicated structures)
-    </li>
-    <li>
-      <a href="https://prankweb.cz/www/prankweb/PDBe-p2rank-2.4.tar.gz">
-        PDB
-      </a> (183051 predicated structures)
-    </li>
-    <li>
-      <a href="https://prankweb.cz/www/prankweb/AlphaFold-p2rank-2.4-conservation-hmm.tar.gz">
-        AlphaFold with conservation
-      </a> (365198 predicated structures)
-    </li>
-    <li>
-      <a href="https://prankweb.cz/www/prankweb/AlphaFold-p2rank-2.4.tar.gz">
-        AlphaFold
-      </a> (365198 predicated structures)
-    </li>
-  </ul>
+    <h2 id="precomputed-predictions">Precomputed predictions</h2>
+    <p>
+      We have computed the ligand-binding sites predictions for two components of the AlphaFold DB, the “model organism
+      proteomes” and “Swiss-Prot”, as well as PDB.
+      For each database, AlphaFold DB and PDB, we computed the prediction with and without conservations.
+      What is available for download is the content of the <em>predictions</em> directory created as described at wiki
+      page
+      <a href="https://github.com/cusbg/p2rank-framework/wiki/Large-scale-Predictions">Large scale Predictions</a>.
+    </p>
+    <ul>
+      <li>
+        <a href="https://prankweb.cz/www/prankweb/PDBe-p2rank-2.4-conservation-hmm.tar.gz">PDB with conservation</a>
+        (183051 predicated structures)
+      </li>
+      <li>
+        <a href="https://prankweb.cz/www/prankweb/PDBe-p2rank-2.4.tar.gz">PDB</a> (183051 predicated structures)
+      </li>
+      <li>
+        <a href="https://prankweb.cz/www/prankweb/AlphaFold-p2rank-2.4-conservation-hmm.tar.gz">AlphaFold with
+          conservation</a> (365198 predicated structures)
+      </li>
+      <li>
+        <a href="https://prankweb.cz/www/prankweb/AlphaFold-p2rank-2.4.tar.gz">AlphaFold</a> (365198 predicated
+        structures)
+      </li>
+    </ul>
 
-  <h2 id="citing"> Citing </h2>
-  <p> If you use P2Rank online service, please cite:
-  <ul>
-    <li>Dávid Jakubec, Petr Škoda, Radoslav Krivák, Marian Novotný
-      and David Hoksza.
-      <a href="https://doi.org/10.1093/nar/gkac389">PrankWeb 3: accelerated 
-        ligand-binding site predictions for experimental and modelled protein structures</a>.
-      Nucleic Acids Research. May 2022
-    </li>
-    <li>Lukáš Jendele and Radoslav Krivák and Petr Škoda and Marian Novotný
-      and David Hoksza.
-      <a href="https://doi.org/10.1093/nar/gkz424">PrankWeb: a web server
-        for ligand binding site prediction and visualization</a>.
-      Nucleic Acids Research. May 2019
-    </li>
-    <li>Radoslav Krivák and David Hoksza.
-      <a href="https://doi.org/10.1186/s13321-018-0285-8">P2Rank: machine
-        learning based tool for rapid and accurate prediction of ligand
-        binding sites from protein structure</a>.
-      Journal of Cheminformatics. Aug 2018
-    </li>
-  </ul>
+    <h2 id="citing"> Citing </h2>
+    <p> If you use P2Rank online service, please cite:
+    <ul>
+      <li>Dávid Jakubec, Petr Škoda, Radoslav Krivák, Marian Novotný
+        and David Hoksza.
+        <a href="https://doi.org/10.1093/nar/gkac389">PrankWeb 3: accelerated
+          ligand-binding site predictions for experimental and modelled protein structures</a>.
+        Nucleic Acids Research. May 2022
+      </li>
+      <li>Lukáš Jendele and Radoslav Krivák and Petr Škoda and Marian Novotný
+        and David Hoksza.
+        <a href="https://doi.org/10.1093/nar/gkz424">PrankWeb: a web server
+          for ligand binding site prediction and visualization</a>.
+        Nucleic Acids Research. May 2019
+      </li>
+      <li>Radoslav Krivák and David Hoksza.
+        <a href="https://doi.org/10.1186/s13321-018-0285-8">P2Rank: machine
+          learning based tool for rapid and accurate prediction of ligand
+          binding sites from protein structure</a>.
+        Journal of Cheminformatics. Aug 2018
+      </li>
+    </ul>
 
-  <h2 id="authors">Authors</h2>
-  <div class="row">
-    <div class="col-md-4 col-sm-6 col-xs-12 profile" id="contact-person">
-      <div class="img-box">
-        <img src="./assets/images/author-hoksza.jpg">
+    <h2 id="authors">Authors</h2>
+    <div class="row">
+      <div class="col-md-4 col-sm-6 col-xs-12 profile" id="contact-person">
+        <div class="img-box">
+          <img src="./assets/images/author-hoksza.jpg">
+        </div>
+        <h3>
+          David Hoksza <br />
+          (contact&nbsp;person)
+        </h3>
+        <p>Faculty of Mathematics and Physics, Charles&nbsp;University</p>
+        <p>
+          <img src="./assets/images/mail.png" style="height: 1em;" />
+          david.hoksza&nbsp;(at)&nbsp;matfyz.cuni.cz.
+        </p>
       </div>
-      <h3>
-        David Hoksza <br/>
-        (contact&nbsp;person)
-      </h3>
-      <p>Faculty of Mathematics and Physics, Charles&nbsp;University</p>      
-      <p>
-        <img src="./assets/images/mail.png" style="height: 1em;"/>
-        david.hoksza&nbsp;(at)&nbsp;matfyz.cuni.cz.
-      </p>
-    </div>
-    <div class="col-md-4 col-sm-6 col-xs-12 profile">
-      <div class="img-box">
-        <img src="./assets/images/author-jendele.jpg">
+      <div class="col-md-4 col-sm-6 col-xs-12 profile">
+        <div class="img-box">
+          <img src="./assets/images/author-jendele.jpg">
+        </div>
+        <h3>Lukas Jendele</h3>
+        <p>Faculty of Mathematics and Physics, Charles&nbsp;University</p>
+        <p>Department of Computer Science, ETH Zurich</p>
+        <p>
+          <img src="./assets/images/mail.png" style="height: 1em;" />
+          lukas.jendele&nbsp;(at)&nbsp;gmail.com
+        </p>
       </div>
-      <h3>Lukas Jendele</h3>
-      <p>Faculty of Mathematics and Physics, Charles&nbsp;University</p>
-      <p>Department of Computer Science, ETH Zurich</p>
-      <p>
-        <img src="./assets/images/mail.png" style="height: 1em;"/>
-        lukas.jendele&nbsp;(at)&nbsp;gmail.com
-      </p>
-    </div>
-    <div class="col-md-4 col-sm-6 col-xs-12 profile">
-      <div class="img-box">
-        <img src="./assets/images/author-krivak.jpg">
+      <div class="col-md-4 col-sm-6 col-xs-12 profile">
+        <div class="img-box">
+          <img src="./assets/images/author-krivak.jpg">
+        </div>
+        <h3>Radoslav Krivák</h3>
+        <p>Faculty of Mathematics and Physics, Charles&nbsp;University</p>
+        <p>
+          <img src="./assets/images/mail.png" style="height: 1em;" />
+          rkrivak&nbsp;(at)&nbsp;gmail.com
+        </p>
       </div>
-      <h3>Radoslav Krivák</h3>
-      <p>Faculty of Mathematics and Physics, Charles&nbsp;University</p>
-      <p>
-        <img src="./assets/images/mail.png" style="height: 1em;"/>
-        rkrivak&nbsp;(at)&nbsp;gmail.com
-      </p>
-    </div>
-    <div class="col-md-4 col-sm-6 col-xs-12 profile">
-      <div class="img-box">
-        <img src="./assets/images/author-novotny.jpg">
+      <div class="col-md-4 col-sm-6 col-xs-12 profile">
+        <div class="img-box">
+          <img src="./assets/images/author-novotny.jpg">
+        </div>
+        <h3>Marian Novotný</h3>
+        <p>Faculty of Science, Charles&nbsp;University</p>
+        <p>
+          <img src="./assets/images/mail.png" style="height: 1em;" />
+          marian.novotny&nbsp;(at)&nbsp;natur.cuni.cz
+        </p>
       </div>
-      <h3>Marian Novotný</h3>
-      <p>Faculty of Science, Charles&nbsp;University</p>
-      <p>
-        <img src="./assets/images/mail.png" style="height: 1em;"/>
-        marian.novotny&nbsp;(at)&nbsp;natur.cuni.cz
-      </p>
-    </div>
-    <div class="col-md-4 col-sm-6 col-xs-12 profile">
-      <div class="img-box">
-        <img src="./assets/images/author-skoda.jpg">
+      <div class="col-md-4 col-sm-6 col-xs-12 profile">
+        <div class="img-box">
+          <img src="./assets/images/author-skoda.jpg">
+        </div>
+        <h3>Petr Škoda</h3>
+        <p>Faculty of Mathematics and Physics, Charles&nbsp;University</p>
+        <p>
+          <img src="./assets/images/mail.png" style="height: 1em;" />
+          petr.skoda&nbsp;(at)&nbsp;matfyz.cuni.cz
+        </p>
       </div>
-      <h3>Petr Škoda</h3>
-      <p>Faculty of Mathematics and Physics, Charles&nbsp;University</p>
-      <p>
-        <img src="./assets/images/mail.png" style="height: 1em;"/>
-        petr.skoda&nbsp;(at)&nbsp;matfyz.cuni.cz
-      </p>
-    </div>
-    <div class="col-md-4 col-sm-6 col-xs-12 profile">
-      <div class="img-box">
-        <img src="./assets/images/author-polak.jpg">
+      <div class="col-md-4 col-sm-6 col-xs-12 profile">
+        <div class="img-box">
+          <img src="./assets/images/author-polak.jpg">
+        </div>
+        <h3>Lukáš Polák</h3>
+        <p>Faculty of Mathematics and Physics, Charles&nbsp;University</p>
+        <p>
+          <img src="./assets/images/mail.png" style="height: 1em;" />
+          admin&nbsp;(at)&nbsp;lukaspolak.cz
+        </p>
       </div>
-      <h3>Lukáš Polák</h3>
-      <p>Faculty of Mathematics and Physics, Charles&nbsp;University</p>
-      <p>
-        <img src="./assets/images/mail.png" style="height: 1em;"/>
-        admin&nbsp;(at)&nbsp;lukaspolak.cz
-      </p>
     </div>
-  </div>
 
-  @require("../partials/footer.html")
+    @require("../partials/footer.html")
 
-</div>
+  </div>
 </body>
+
 </html>
\ No newline at end of file
diff --git a/frontend/client/help/help.html b/frontend/client/help/help.html
index a5ec7bb5..80cf066b 100644
--- a/frontend/client/help/help.html
+++ b/frontend/client/help/help.html
@@ -51,7 +51,8 @@ <h4>Visualization</h4>
       The user also may create tasks for each of the pockets. The tasks may be created directly from the tasks tab.
     </p>
 
-    <hr>
+    <hr style="height: 1em; border: 0; box-shadow: inset 0 12px 12px -12px rgba(0, 0, 0, 0.5);">
+
     <h2 id="detailed-description">Detailed description</h2>
     <h3 id="specify-what-protein-to-analyze">
       Specify what structure to analyze
@@ -73,7 +74,7 @@ <h3 id="specify-what-protein-to-analyze">
         Provided Uniprot ID PrankWeb can download structure from
         <a href="https://alphafold.ebi.ac.uk/" target="_blank" rel="nofollow noopener noreferrer">AlphaFold Protein
           Structure Database</a>.
-        For this option the structure visualisation may be colored using residue-level confidence scores.
+        For this option the structure visualization may be colored using residue-level confidence scores.
       </li>
     </ul>
 
@@ -105,7 +106,7 @@ <h3 id="conservation">Conservation</h3>
     <h3 id="visualization">Visualization</h3>
     <p>
       Once the protein visualization is loaded, three main panels appear: sequence visualization, structural
-      visualization and the pocket panel.
+      visualization and the tabs panel.
     </p>
     <img src="./assets/images/help-00.png" style="width: 100%" class="img-responsive center-block" />
     <h4 id="structural-visualization-1">Structural visualization</h4>
@@ -115,10 +116,10 @@ <h4 id="structural-visualization-1">Structural visualization</h4>
     <ul>
       <li>
         By default, the protein surface is displayed, and individual pocket areas are highlighted with different colors.
-        Ligands (if available) are displayed with yellow.
+        Ligands (if available) are displayed in the ball and stick representation.
       </li>
       <li>
-        The user may change the coloring of the protein in the tool box on the right side.
+        The user may change the coloring of the protein in the tool box on the bottom, under the visualization.
       </li>
       <li>
         If a conservation score is available, the protein atoms may be colored with shades of gray according to the
@@ -131,8 +132,16 @@ <h4 id="structural-visualization-1">Structural visualization</h4>
         The colors are defined by <a href="https://alphafold.ebi.ac.uk/">AlphaFold</a> (blue depicts more confidence).
       </li>
       <li>
-        To switch between the views of the protein, use <b>Protein visualisation</b> and <b>Pockets visualisation</b>
-        selections at top of the pocket panel on the right.
+        To switch between the views of the protein, use <b>Protein visualization</b> and <b>Pockets visualization</b>
+        selections in the visualization tool box.
+      </li>
+      <li>
+        The user may reset the camera by clicking the <b>Reset 3D camera</b> button.
+      </li>
+      <li>
+        If the visualised structure is predicted, then the tool box also contains a toggle button.
+        Using the button user can toggle between visualization of a whole structure and confidently predicted regions
+        (confidence score &gt; 70).
       </li>
     </ul>
 
@@ -185,6 +194,10 @@ <h4 id="sequence-visualization-1">Sequence visualization</h4>
       <li>
         If available, conservation and AlphaFold scores are portrayed using a bar chart.
       </li>
+      <li>
+        The user may toggle the 1D sequence viewer by clicking the <b>Show/Hide 1D viewer</b> button below the 3D
+        viewer.
+      </li>
     </ul>
     <p>
       As one hovers over the sequence with mouse, the residues are highlighted in the 3D visualization.
@@ -193,19 +206,32 @@ <h4 id="sequence-visualization-1">Sequence visualization</h4>
       You can use your mouse to zoom in, or zoom to the selected residue by clicking the responsible area.
     </p>
 
-    <h4 id="pocket-panel">Pocket panel</h4>
+    <h4 id="tabs-panel">Tabs panel</h4>
+    <p>
+      The right panel contains several tabs with three main functionalities: pocket list, structure information and task
+      management panel. First, let's describe the pocket list.
+    </p>
+    <p>
+      The pocket list is a sortable table containing all details about the individual pockets. Each pocket has its own
+      row in the table. Each row contains the pocket name, rank, <a href="#probability-score">probability
+        score</a>, number of pockets, average conservation score (if available) and average AlphaFold score (if
+      available).
+      The table can be sorted by clicking on the column names. It is also possible to show/hide
+      individual pockets by clicking on the eye icon and also to focus on the pocket by clicking on the magnifying glass
+      icon. The pocket may also be expanded by clicking on the caret icon. This expanded view shows additional
+      information about the pocket, and also shows all computed tasks for the pocket (and allows to compute a new one).
+    </p>
     <p>
-      The right panel contains several control buttons and a list of predicted pockets.
-      Use the control buttons to download PrankWeb report, or switch between the structural views.
-      In the pocket list, pocket name, rank, <a href="#probability-score">probability score</a>, size, average
-      conservation score (if available) and average AlphaFold score (if available) is displayed for each pocket.
-      Each pocket also contains several buttons related to visibility of the pockets in the visualizations.
-      The user might show the dialog with additional information as well.
+      The structure information tab contains information about the protein structure. It shows the prediction name,
+      structure ID, database, creation time and used P2Rank version, if available. The user may also download the
+      prediction data here.
     </p>
     <p>
-      If the visualised structure is predicted, then this panel also contains a warning and a toggle button.
-      Using the button user can toggle between visualisation of a whole structure and confidently predicted regions
-      (confidence score &gt; 70).
+      The task management panel allows the user to create and view tasks for the pockets. The user may create a new task
+      by specifying the task type, name and parameters (e.g. for docking task, the user may specify the ligand to dock
+      in SMILES format).
+      Then, the task status is displayed in the table. The user may also view the results of the task by clicking on the
+      pocket details in the expanded view (see the pocket list).
     </p>
 
     <h3 id="probability-score">Probability score calculation</h3>
diff --git a/frontend/public/assets/images/help-00-v3.png b/frontend/public/assets/images/help-00-v3.png
new file mode 100644
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From 114925fbde6aeeebf65f1b38fa565e3ba4d4c0ef Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Sat, 13 Jan 2024 15:48:02 +0100
Subject: [PATCH 153/154] Info tab small tweaks

---
 frontend/client/viewer/components/prediction-info-tab.tsx | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/frontend/client/viewer/components/prediction-info-tab.tsx b/frontend/client/viewer/components/prediction-info-tab.tsx
index ed965926..c31d62c8 100644
--- a/frontend/client/viewer/components/prediction-info-tab.tsx
+++ b/frontend/client/viewer/components/prediction-info-tab.tsx
@@ -40,8 +40,8 @@ export default function PredictionInfoTab(props: { predictionInfo: PredictionInf
             value: pInfo.database
         },
         {
-            name: "Created at",
-            value: pInfo.created
+            name: "Created at (YYYY-MM-DD, UTC)",
+            value: pInfo.created.replace("T", " ").replace("Z", "")
         },
         {
             name: "Structure provided by the user",
@@ -58,7 +58,7 @@ export default function PredictionInfoTab(props: { predictionInfo: PredictionInf
         {
             name: "",
             value: (
-                <Button variant="outlined" color="primary" className="visualization-toolbox-button">
+                <Button variant="contained" color="primary" className="visualization-toolbox-button">
                     <a href={downloadUrl} download={downloadAs} className="visualization-toolbox-option-link">
                         Download prediction data
                     </a>

From 1f8e765d493ce13b110b6a40992520f8d4f5dabd Mon Sep 17 00:00:00 2001
From: Lukas Polak <admin@lukaspolak.cz>
Date: Tue, 23 Jan 2024 11:56:04 +0100
Subject: [PATCH 154/154] Update OpenAPI docs for docking

---
 documentation/prankweb.open-api.yaml | 101 +++++++++++++++++++++++++--
 1 file changed, 95 insertions(+), 6 deletions(-)

diff --git a/documentation/prankweb.open-api.yaml b/documentation/prankweb.open-api.yaml
index 0278f5cd..10411608 100644
--- a/documentation/prankweb.open-api.yaml
+++ b/documentation/prankweb.open-api.yaml
@@ -1,14 +1,14 @@
-openapi: 3.0.0
+openapi: 3.0.2
 
 info:
   title: Prankweb API
-  version: 1.0.0
+  version: 1.0.1
 
 servers:
-  - url: https://prankweb.cz/api/v2/predictions/
+  - url: https://prankweb.cz/api/v2/
 
 paths:
-  /{database}/{task}/:
+  /predictions/{database}/{task}/:
     get:
       parameters:
         - in: path
@@ -28,7 +28,7 @@ paths:
             application/json:
               schema:
                 $ref: '#/components/schemas/Task'
-  /{database}/{task}/log:
+  /predictions/{database}/{task}/log:
     get:
       parameters:
         - in: path
@@ -48,7 +48,7 @@ paths:
             text/plain:
               schema:
                 type: string
-  /{database}/{task}/public/prediction.json:
+  /predictions/{database}/{task}/public/prediction.json:
     get:
       parameters:
         - in: path
@@ -68,6 +68,53 @@ paths:
             application/json:
               schema:
                 $ref: '#/components/schemas/Prediction'
+  /docking/{database}/{task}/tasks:
+    get:
+      parameters:
+        - in: path
+          name: database
+          required: true
+          schema:
+            $ref: '#/components/schemas/DatabaseId'
+        - in: path
+          name: task
+          required: true
+          schema:
+            $ref: '#/components/schemas/TaskId'
+      responses:
+        '200':
+          description: Success
+          content:
+            application/json:
+              schema:
+                $ref: '#/components/schemas/DockingTaskList'
+  /docking/{database}/{task}/public/result.json:
+    post:
+      parameters:
+        - in: path
+          name: database
+          required: true
+          schema:
+            $ref: '#/components/schemas/DatabaseId'
+        - in: path
+          name: task
+          required: true
+          schema:
+            $ref: '#/components/schemas/TaskId'
+      requestBody:
+        description: The request needs to contain the hash and the pocket number.
+        required: true
+        content:
+          application/json:
+            schema:
+              $ref: '#/components/schemas/DockingRequest'
+      responses:
+        '200':
+          description: Success
+          content:
+            application/json:
+              schema:
+                $ref: '#/components/schemas/DockingResponse'
 
 components:
   schemas:
@@ -148,3 +195,45 @@ components:
                     type: number
                   end:
                     type: number
+    DockingTaskList:
+      type: object
+      properties:
+        identifier:
+          type: string
+        tasks:
+          type: array
+          items:
+            type: object
+            properties:
+              id:
+                type: string
+              created:
+                type: string
+                format: date-time
+              lastChange:
+                type: string
+                format: date-time
+              status:
+                type: string
+                enum: ['queued', 'running', 'failed', 'successful']
+              initialData:
+                type: object
+                properties:
+                  hash:
+                    type: string
+                  pocket:
+                    type: string
+    DockingRequest:
+      type: object
+      properties:
+        hash:
+          type: string
+        pocket:
+          type: number
+    DockingResponse:
+      type: array
+      items:
+        type: object
+        properties:
+          url:
+            type: string
\ No newline at end of file