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Add the following to determine_reactions_based_on_sa() in main:
# Get the top X entries from the SA.forobservable_label, sa_listinsa_dict_max.items():
sa_list_sorted=sorted(sa_list, key=lambdaitem: item['max_sa'], reverse=True)
foriinrange(min(self.t3['sensitivity']['top_SA_reactions'], len(sa_list_sorted))):
reaction=get_reaction_by_index(sa_list_sorted[i]['parameter'] -1, self.rmg_reactions)
ifself.reaction_requires_refinement(reaction=reaction):
num=f'{i+1}{get_ordinal_indicator(i+1)} 'ifielse''reason=f'(i {self.iteration}) the {num}most sensitive reaction for {observable_label}'key=self.add_reaction(reaction=reaction, reasons=reason)
ifkeyisnotNone:
reaction_keys.append(key)
ifreaction.kinetics.is_pressure_dependent() \
andreactionnotin [rxn_tup[0] forrxn_tupinpdep_rxns_to_explore] \
andself.t3['sensitivity']['pdep_SA_threshold'] isnotNone:
pdep_rxns_to_explore.append((reaction, i, observable_label))
# write determine_reactions_from_pdep_network()# get all low barrier rxns from a network, compute them if not from library# Todo: make sure rate coefficients are perturbed in Arkane PDep SA, consider these rxns herereaction_keys.extend(self.determine_reactions_from_pdep_network(pdep_rxns_to_explore=pdep_rxns_to_explore))
And implement the determine_reactions_from_pdep_network() function.
The text was updated successfully, but these errors were encountered:
Add the following to
determine_reactions_based_on_sa()
in main:And implement the
determine_reactions_from_pdep_network()
function.The text was updated successfully, but these errors were encountered: