add_rules_from_training: adding metal entry attribute

passing through metal training entry attribute during reverse rate thermo calculations
ReactionMechanismGenerator · Sep 10, 2020 · 44f02cb · 44f02cb
1 parent 128f140
commit 44f02cb
Showing 1 changed file with 3 additions and 2 deletions.
diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py
@@ -1219,11 +1219,11 @@ def add_rules_from_training(self, thermo_database=None, train_indices=None):
                 # Clear atom labels to avoid effects on thermo generation, ok because this is a deepcopy
                 reactant.molecule[0].clear_labeled_atoms()
                 reactant.generate_resonance_structures()
-                reactant.thermo = thermo_database.get_thermo_data(reactant, training_set=True)
+                reactant.thermo = thermo_database.get_thermo_data(reactant, training_set=True, metal=entry.metal)
             for product in item.products:
                 product.molecule[0].clear_labeled_atoms()
                 product.generate_resonance_structures()
-                product.thermo = thermo_database.get_thermo_data(product, training_set=True)
+                product.thermo = thermo_database.get_thermo_data(product, training_set=True, metal=entry.metal)
             # Now that we have the thermo, we can get the reverse k(T)
             item.kinetics = data
             data = item.generate_reverse_rate_coefficient()
@@ -1258,6 +1258,7 @@ def add_rules_from_training(self, thermo_database=None, train_indices=None):
                 reference=entry.reference,
                 short_desc="Rate rule generated from training reaction {0}. ".format(entry.index) + entry.short_desc,
                 long_desc="Rate rule generated from training reaction {0}. ".format(entry.index) + entry.long_desc,
+                metal=entry.metal
             )
             new_entry.data.comment = "From training reaction {1} used for {0}".format(';'.join([g.label for g in template]), entry.index)