Increase degeneracy if reaction template is the same but out of order.

ReactionMechanismGenerator · Jan 5, 2015 · 6519be4 · 6519be4
1 parent 799abad
commit 6519be4
Showing 1 changed file with 1 addition and 4 deletions.
diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py
@@ -1477,7 +1477,7 @@ def __generateReactions(self, reactants, products=None, forward=True, failsSpeci
                 # If we found a match, remove it from the list
                 # Also increment the reaction path degeneracy of the remaining reaction
                 if match:
-                    if reaction0.template == reaction.template:
+                    if set(reaction0.template) == set(reaction.template):
                         # template must match, otherwise we may have found an alternate transition state
                         reaction0.degeneracy += 1
                         rxnList.remove(reaction)
@@ -1497,9 +1497,6 @@ def __generateReactions(self, reactants, products=None, forward=True, failsSpeci
         # what it should be, so divide those by two
         if sameReactants or self.label.lower().startswith('r_recombination'):
             for rxn in rxnList:
-                print rxn
-                print rxn.template
-                print rxn.degeneracy
                 assert(rxn.degeneracy % 2 == 0)
                 rxn.degeneracy /= 2