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allow training reaction notebook to handle reactions without gas phas…
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…e kinetics
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mjohnson541 committed Jan 10, 2023
1 parent 951e327 commit 31dd02a
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions ipython/kinetics_library_to_training_tools.py
Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down Expand Up @@ -436,4 +437,3 @@ def manual_selection(master_dict, multiple_dict, database):
print('================================================================================')
print('Manual selection of reactions completed.')
print('================================================================================')

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