add energy once

jamesmkrieger · Nov 20, 2024 · 692c82b · 692c82b
1 parent 67021b1
commit 692c82b
Showing 1 changed file with 3 additions and 2 deletions.
diff --git a/prody/proteins/interactions.py b/prody/proteins/interactions.py
@@ -3488,13 +3488,14 @@ def buildInteractionMatrixEnergy(self, **kwargs):
         resChIDs = list(atoms.select('name CA').getChids())
         resIDs_with_resChIDs = list(zip(resIDs, resChIDs))
 
-        for nr_i,i in enumerate(interactions):
+        for i in interactions:
             if i != []:
                 for ii in i: 
                     m1 = resIDs_with_resChIDs.index((int(ii[0][3:]),ii[2]))
                     m2 = resIDs_with_resChIDs.index((int(ii[3][3:]),ii[5]))
                     scoring = get_energy([ii[0][:3], ii[3][:3]], energy_list_type)
-                    InteractionsMap[m1][m2] = InteractionsMap[m2][m1] = InteractionsMap[m1][m2] + float(scoring) 
+                    if InteractionsMap[m1][m2] == 0:
+                        InteractionsMap[m1][m2] = InteractionsMap[m2][m1] = float(scoring)
 
         self._interactions_matrix_en = InteractionsMap