fix

zadorlab · Aug 26, 2024 · 513eb1e · 513eb1e
1 parent dee6791
commit 513eb1e
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/pysidt/regularization.py b/pysidt/regularization.py
@@ -52,7 +52,7 @@ def simple_regularization(node, Rx, Rbonds, Run, Rsite, Rmorph, test=True):
                         def isomorph_sort_key(d):
                             v = 0
                             for k,v in d.items():
-                                if node.group.index(v) == child.group.index(k):
+                                if node.group.atoms.index(v) == child.group.atoms.index(k):
                                     v += 1
                             return -v
                         child_map.append({v:k for k,v in sorted(isos,key=isomorph_sort_key)[0].items()})
@@ -63,7 +63,7 @@ def isomorph_sort_key(d):
                 def isomorph_sort_key(d):
                     v = 0
                     for k,v in d.items():
-                        if node.group.index(v) == child.group.index(k):
+                        if node.group.atoms.index(v) == child.group.atoms.index(k):
                             v += 1
                     return -v
                 child_map.append({v:k for k,v in sorted(isos,key=isomorph_sort_key)[0].items()})