Merge pull request #132 from StollLab/macos_err

Fix bug using wrong index when altering chain_operators
StollLab · May 3, 2024 · e509fb5 · e509fb5
2 parents 8c265db + db1ba8a
commit e509fb5
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Showing 2 changed files with 11 additions and 2 deletions.
diff --git a/.github/workflows/PR_test.yml b/.github/workflows/PR_test.yml
@@ -4,6 +4,15 @@ on:
     branches:
     - "**"
 
+  workflow_dispatch:
+    inputs:
+      myCommit:
+        description: 'Commit SHA1'
+        required: true
+        default: 'undefined'
+        type: string
+
+
 jobs:
   tests:
     runs-on: ${{ matrix.os }}

diff --git a/src/chilife/MolSysIC.py b/src/chilife/MolSysIC.py
@@ -769,7 +769,7 @@ def apply_chain_operators(self, idx=None, from_list=False):
 
         cart_coords = self.protein.trajectory.coordinate_array
         if isinstance(self._chain_operators, list):
-            for i, op in zip(idx, self._chain_operators):
+            for i, op in zip(idx, self._chain_operators[idx]):
                 for start, stop in self._chain_segs:
                     current_mx, current_ori = chilife.ic_mx(*cart_coords[i, start:start+3])
                     mx = self.chain_operators[start]['mx']
@@ -778,7 +778,7 @@ def apply_chain_operators(self, idx=None, from_list=False):
                     cart_coords[i, start:stop] = (cart_coords[i, start:stop] - current_ori) @ m2m3 + ori
 
         elif from_list:
-            for i in range(len(cart_coords)):
+            for i in idx:
                 for start, stop in self._chain_segs:
                     current_mx, current_ori = chilife.ic_mx(*cart_coords[i, start:start+3])
                     mx = self.chain_operators[start]['mx']