Convert A factor to cm mol s unit

ReactionMechanismGenerator · Dec 30, 2020 · 27472b8 · 27472b8
1 parent 5b7d665
commit 27472b8
Showing 1 changed file with 9 additions and 0 deletions.
diff --git a/ipython/kinetics_library_to_training_tools.py b/ipython/kinetics_library_to_training_tools.py
@@ -178,6 +178,15 @@ def process_reactions(database, libraries, families, compare_kinetics=True, show
                     lib_rxn.reactants = fam_rxn.products
                     lib_rxn.products = fam_rxn.reactants
 
+                if len(lib_rxn.reactants) == 1:
+                    units = '1/s'
+                elif len(lib_rxn.reactants) == 2:
+                    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 fam_rxn.family in reaction_dict:
                     reaction_dict[fam_rxn.family].append(lib_rxn)
                 else: