trying to pass training reaction metal attributes into thermo calcula…

…tions
ReactionMechanismGenerator · Sep 9, 2020 · 34aa030 · 34aa030
1 parent 162305d
commit 34aa030
Showing 1 changed file with 16 additions and 4 deletions.
diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py
@@ -3829,12 +3829,18 @@ def fix_labels_mol(mol, root_labels):
                 for j, react in enumerate(r.item.reactants):
                     if rxns[i].reactants[j].thermo is None:
                         react.generate_resonance_structures()
-                        rxns[i].reactants[j].thermo = tdb.get_thermo_data(react)
+                        if r.metal:
+                            rxns[i].reactants[j].thermo = tdb.get_thermo_data(react, metal=r.metal)
+                        else:
+                            rxns[i].reactants[j].thermo = tdb.get_thermo_data(react)
 
                 for j, react in enumerate(r.item.products):
                     if rxns[i].products[j].thermo is None:
                         react.generate_resonance_structures()
-                        rxns[i].products[j].thermo = tdb.get_thermo_data(react)
+                        if r.metal:
+                            rxns[i].products[j].thermo = tdb.get_thermo_data(react, metal=r.metal)
+                        else:
+                            rxns[i].products[j].thermo = tdb.get_thermo_data(react)
 
             rxns[i].kinetics = r.data
             rxns[i].rank = r.rank
@@ -3911,7 +3917,10 @@ def fix_labels_mol(mol, root_labels):
                             if r.thermo is None:
                                 therm_spc = deepcopy(r)
                                 therm_spc.generate_resonance_structures()
-                                r.thermo = tdb.get_thermo_data(therm_spc)
+                                if r.metal:
+                                    r.thermo = tdb.get_thermo_data(therm_spc, metal=r.metal)
+                                else:
+                                    r.thermo = tdb.get_thermo_data(therm_spc)
 
                     rev_rxns.append(rrev)
 
@@ -3952,7 +3961,10 @@ def fix_labels_mol(mol, root_labels):
                         if r.thermo is None:
                             therm_spc = deepcopy(r)
                             therm_spc.generate_resonance_structures()
-                            r.thermo = tdb.get_thermo_data(therm_spc)
+                            if r.metal:
+                                r.thermo = tdb.get_thermo_data(therm_spc, metal=r.metal)
+                            else:
+                                r.thermo = tdb.get_thermo_data(therm_spc)
                 rxns[i] = rrev
 
         if self.own_reverse and get_reverse: