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Fix duplicate degeneracy multiplication and add training rules to kinetics families #803

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Fix duplicate degeneracy multiplication and add training rules to kinetics families #803

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3 changes: 2 additions & 1 deletion arc/scripts/rmg_kinetics.py
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Original file line number Diff line number Diff line change
Expand Up @@ -98,7 +98,6 @@ def determine_rmg_kinetics(rmgdb: RMGDatabase,
kinetics_list = family.get_kinetics(reaction=deg_rxn, template_labels=deg_rxn.template, degeneracy=deg_rxn.degeneracy)
for kinetics_detailes in kinetics_list:
kinetics = kinetics_detailes[0]
kinetics.change_rate(deg_rxn.degeneracy)
if hasattr(kinetics, 'to_arrhenius'):
kinetics = kinetics.to_arrhenius(dh_rxn298) # Convert ArrheniusEP to Arrhenius
kinetics.A.value_si = kinetics.A.value_si * (1e6 if A_units == "cm^3/(mol*s)" else 1)
Expand Down Expand Up @@ -268,6 +267,8 @@ def load_rmg_database() -> RMGDatabase:
reaction_libraries=kinetics_libraries,
kinetics_families='default',
kinetics_depositories=['training'])
for family in rmgdb.kinetics.families.values():
family.add_rules_from_training(rmgdb)
return rmgdb


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