diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index d6cdcca108a..075996d60bf 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -959,6 +959,9 @@ def save_groups(self, path): f.write('reactantNum = {0}\n\n'.format(self.reactant_num)) if self.product_num is not None: f.write('productNum = {0}\n\n'.format(self.product_num)) + + if self.auto_generated is not None: + f.write('autoGenerated = {0}\n\n'.format(self.auto_generated)) # Write the recipe f.write('recipe(actions=[\n') @@ -3798,10 +3801,12 @@ def fix_labels_mol(mol, root_labels): if estimate_thermo: 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) 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) rxns[i].kinetics = r.data @@ -3877,7 +3882,9 @@ def fix_labels_mol(mol, root_labels): if estimate_thermo: for r in rrev.reactants: if r.thermo is None: - r.thermo = tdb.get_thermo_data(deepcopy(r)) + therm_spc = deepcopy(r) + therm_spc.generate_resonance_structures() + r.thermo = tdb.get_thermo_data(therm_spc) rev_rxns.append(rrev) @@ -3916,7 +3923,9 @@ def fix_labels_mol(mol, root_labels): if estimate_thermo: for r in rrev.reactants: if r.thermo is None: - r.thermo = tdb.get_thermo_data(deepcopy(r)) + therm_spc = deepcopy(r) + therm_spc.generate_resonance_structures() + r.thermo = tdb.get_thermo_data(therm_spc) rxns[i] = rrev if self.own_reverse and get_reverse: diff --git a/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py b/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py index d2e499e8a39..720f9d1443c 100644 --- a/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py +++ b/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py @@ -11,6 +11,8 @@ reversible = True +autoGenerated = False + recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*3'], diff --git a/scripts/generateTree.py b/scripts/generateTree.py index 34dd51ad552..fc9079cee50 100644 --- a/scripts/generateTree.py +++ b/scripts/generateTree.py @@ -73,7 +73,7 @@ def main(): path=dbdir, thermo_libraries=['Klippenstein_Glarborg2016', 'BurkeH2O2', 'thermo_DFT_CCSDTF12_BAC', 'DFT_QCI_thermo', 'primaryThermoLibrary', 'primaryNS', 'NitrogenCurran', 'NOx2018', 'FFCM1(-)', - 'SulfurLibrary', 'SulfurGlarborgH2S'], + 'SulfurLibrary', 'SulfurGlarborgH2S', 'SABIC_aromatics'], transport_libraries=[], reaction_libraries=[], seed_mechanisms=[],