merge dev into main

src/cryo_challenge/_map_to_map/map_to_map_distance.py

@@ -4,28 +4,6 @@
 from typing_extensions import override
 import mrcfile
 import numpy as np
-from torch.utils.data import Dataset
-
-
-class GT_Dataset(Dataset):
-    def __init__(self, npy_file):
-        self.npy_file = npy_file
-        self.data = np.load(npy_file, mmap_mode="r+")
-
-        self.shape = self.data.shape
-        self._dim = len(self.data.shape)
-
-    def dim(self):
-        return self._dim
-
-    def __len__(self):
-        return len(self.data)
-
-    def __getitem__(self, idx):
-        if torch.is_tensor(idx):
-            idx = idx.tolist()
-        sample = self.data[idx]
-        return torch.from_numpy(sample.copy())
 
 
 def normalize(maps, method):
@@ -108,6 +86,8 @@ def get_distance_matrix(self, maps1, maps2, global_store_of_running_results):
                 distance_matrix[idxs] = sub_distance_matrix
 
         else:
+            maps1 = maps1.reshape(len(maps1), -1)
+            maps2 = maps2.reshape(len(maps2), -1)
             distance_matrix = torch.vmap(
                 lambda maps1: torch.vmap(
                     lambda maps2: self.get_distance(maps1, maps2),

src/cryo_challenge/_map_to_map/map_to_map_pipeline.py

@@ -1,11 +1,9 @@
-import numpy as np
 import pandas as pd
 import pickle
 import torch
 
 from ..data._validation.output_validators import MapToMapResultsValidator
 from .._map_to_map.map_to_map_distance import (
-    GT_Dataset,
     FSCDistance,
     Correlation,
     L2DistanceNorm,
@@ -36,8 +34,6 @@ def run(config):
 
     do_low_memory_mode = config["analysis"]["low_memory"]["do"]
 
-    n_pix = config["data"]["n_pix"]
-
     submission = torch.load(config["data"]["submission"]["fname"])
     submission_volume_key = config["data"]["submission"]["volume_key"]
     submission_metadata_key = config["data"]["submission"]["metadata_key"]
@@ -55,12 +51,9 @@ def run(config):
     maps_user_flat = submission[submission_volume_key].reshape(
         len(submission["volumes"]), -1
     )
-    if do_low_memory_mode:
-        maps_gt_flat = GT_Dataset(config["data"]["ground_truth"]["volumes"])
-    else:
-        maps_gt_flat = torch.from_numpy(
-            np.load(config["data"]["ground_truth"]["volumes"])
-        ).reshape(-1, n_pix**3)
+    maps_gt_flat = torch.load(
+        config["data"]["ground_truth"]["volumes"], mmap=do_low_memory_mode
+    )
 
     computed_assets = {}
     for distance_label, map_to_map_distance in map_to_map_distances.items():

tests/config_files/test_config_map_to_map.yaml

@@ -7,7 +7,7 @@ data:
     metadata_key: populations
     label_key: id
   ground_truth:
-    volumes: tests/data/Ground_truth/test_maps_gt_flat_10.npy
+    volumes: tests/data/Ground_truth/test_maps_gt_flat_10.pt
     metadata: tests/data/Ground_truth/test_metadata_10.csv
   mask:
     do: true
@@ -19,8 +19,8 @@ analysis:
     - bioem
     - fsc
     - res
-  chunk_size_submission: 80
-  chunk_size_gt: 190
+  chunk_size_submission: 4
+  chunk_size_gt: 5
   low_memory:
     do: false
     chunk_size_low_memory: null

tests/config_files/test_config_map_to_map_low_memory_subbatch.yaml

@@ -7,7 +7,7 @@ data:
     metadata_key: populations
     label_key: id
   ground_truth:
-    volumes: tests/data/Ground_truth/test_maps_gt_flat_10.npy
+    volumes: tests/data/Ground_truth/test_maps_gt_flat_10.pt
     metadata: tests/data/Ground_truth/test_metadata_10.csv
   mask:
     do: true
@@ -19,12 +19,11 @@ analysis:
     - bioem
     - fsc
     - res
-  chunk_size_submission: 80
-  chunk_size_gt: 190
-  chunk_size_low_memory: 10
+  chunk_size_submission: 4
+  chunk_size_gt: 5
   low_memory:
     do: true
-    chunk_size_low_memory: 10
+    chunk_size_low_memory: 2
   normalize:
     do: true
     method: median_zscore

tests/config_files/test_config_map_to_map_low_memory_subbatch_nomask_nonormalize.yaml

@@ -7,7 +7,7 @@ data:
     metadata_key: populations
     label_key: id
   ground_truth:
-    volumes: tests/data/Ground_truth/test_maps_gt_flat_10.npy
+    volumes: tests/data/Ground_truth/test_maps_gt_flat_10.pt
     metadata: tests/data/Ground_truth/test_metadata_10.csv
   mask:
     do: false
@@ -19,12 +19,11 @@ analysis:
     - bioem
     - fsc
     - res
-  chunk_size_submission: 80
-  chunk_size_gt: 190
-  chunk_size_low_memory: 10
+  chunk_size_submission: 4
+  chunk_size_gt: 5
   low_memory:
     do: true
-    chunk_size_low_memory: 10
+    chunk_size_low_memory: 2
   normalize:
     do: false
     method: dummy-string

tests/config_files/test_config_map_to_map_nomask_nonormalize.yaml

@@ -7,7 +7,7 @@ data:
     metadata_key: populations
     label_key: id
   ground_truth:
-    volumes: tests/data/Ground_truth/test_maps_gt_flat_10.npy
+    volumes: tests/data/Ground_truth/test_maps_gt_flat_10.pt
     metadata: tests/data/Ground_truth/test_metadata_10.csv
   mask:
     do: false
@@ -19,8 +19,8 @@ analysis:
     - bioem
     - fsc
     - res
-  chunk_size_submission: 80
-  chunk_size_gt: 190
+  chunk_size_submission: 4
+  chunk_size_gt: 5
   low_memory:
     do: false
     chunk_size_low_memory: null