From 31dd02aa4f465a592b5b050cf55d149850ceaa67 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Sun, 8 Jan 2023 22:55:19 -0800 Subject: [PATCH] allow training reaction notebook to handle reactions without gas phase kinetics --- ipython/kinetics_library_to_training_tools.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/ipython/kinetics_library_to_training_tools.py b/ipython/kinetics_library_to_training_tools.py index 286b0bd32f..1d2865f242 100644 --- a/ipython/kinetics_library_to_training_tools.py +++ b/ipython/kinetics_library_to_training_tools.py @@ -185,8 +185,9 @@ def process_reactions(database, libraries, families, compare_kinetics=True, show units = 'cm^3/(mol*s)' elif len(lib_rxn.reactants) == 3: units = 'cm^6/(mol^2*s)' - A = lib_rxn.kinetics.A - lib_rxn.kinetics.A = ScalarQuantity(value=A.value_si*A.get_conversion_factor_from_si_to_cm_mol_s(),units=units,uncertainty_type=A.uncertainty_type,uncertainty=A.uncertainty_si*A.get_conversion_factor_from_si_to_cm_mol_s()) + if hasattr(lib_rxn.kinetics,'A'): + A = lib_rxn.kinetics.A + lib_rxn.kinetics.A = ScalarQuantity(value=A.value_si*A.get_conversion_factor_from_si_to_cm_mol_s(),units=units,uncertainty_type=A.uncertainty_type,uncertainty=A.uncertainty_si*A.get_conversion_factor_from_si_to_cm_mol_s()) if fam_rxn.family in reaction_dict: reaction_dict[fam_rxn.family].append(lib_rxn) @@ -436,4 +437,3 @@ def manual_selection(master_dict, multiple_dict, database): print('================================================================================') print('Manual selection of reactions completed.') print('================================================================================') -