diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index a3d4e4b630..7d88677a60 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -53,7 +53,7 @@ from rmgpy.data.kinetics.groups import KineticsGroups from rmgpy.data.kinetics.rules import KineticsRules from rmgpy.exceptions import ActionError, DatabaseError, InvalidActionError, KekulizationError, KineticsError, \ - ForbiddenStructureException, UndeterminableKineticsError + ForbiddenStructureException, UndeterminableKineticsError, AtomTypeError from rmgpy.kinetics import Arrhenius, SurfaceArrhenius, SurfaceArrheniusBEP, StickingCoefficient, \ StickingCoefficientBEP, ArrheniusBM from rmgpy.kinetics.uncertainties import RateUncertainty, rank_accuracy_map @@ -1168,6 +1168,9 @@ def add_rules_from_training(self, thermo_database=None, train_indices=None): For each reaction involving real reactants and products in the training set, add a rate rule for that reaction. """ + #added in by NK + print(self.label) + logging.info(self.label) if self.auto_generated: warnings.warn(f'add_rules_from_training should be only called for non-ATG families, ' f'but {self.label} is an ATG family. Skip this function call. ' @@ -1380,7 +1383,10 @@ def apply_recipe(self, reactant_structures, forward=True, unique=True, relabel_a If ``relabel_atoms`` is ``True``, product atom labels of reversible families will be reversed to assist in identifying forbidden structures. """ - + #added in by NK + print(reactant_structures) + logging.info(reactant_structures) + # There is some hardcoding of reaction families in this function, so # we need the label of the reaction family for this label = self.label.lower() @@ -1663,7 +1669,7 @@ def _generate_product_structures(self, reactant_structures, maps, forward, relab product_structures = self.apply_recipe(reactant_structures, forward=forward, relabel_atoms=relabel_atoms) if not product_structures: return None - except (InvalidActionError, KekulizationError): + except (InvalidActionError, KekulizationError, AtomTypeError): #added in by NK # If unable to apply the reaction recipe, then return no product structures return None except ActionError: