From ae816fc502493bd58b5950243be884c6b00a80fa Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sun, 8 Dec 2024 00:17:52 +0200 Subject: [PATCH] marker --- arc/mapping/engine_test.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/arc/mapping/engine_test.py b/arc/mapping/engine_test.py index c7f3d2adc0..4eb63a2a79 100644 --- a/arc/mapping/engine_test.py +++ b/arc/mapping/engine_test.py @@ -531,8 +531,10 @@ def test_cut_species_based_on_atom_indices(self): rxn_1_test = ARCReaction(r_species=[self.r_1, self.r_2], p_species=[self.p_1, self.p_2]) reactants, products = copy_species_list_for_mapping(rxn_1_test.r_species), copy_species_list_for_mapping(rxn_1_test.p_species) label_species_atoms(reactants), label_species_atoms(products) - - r_bdes, p_bdes = find_all_bdes(rxn_1_test, self.r_label_dict_rxn_1, True), find_all_bdes(rxn_1_test, self.p_label_dict_rxn_1, False) + product_dicts = get_reaction_family_products(rxn_1_test) + + r_bdes = find_all_bdes(rxn=rxn_1_test, label_dict=self.r_label_dict_rxn_1, is_reactants=True) # todo: got here, see how to replace the dict, maybe with s2s mapping? + p_bdes = find_all_bdes(rxn=rxn_1_test, label_dict=self.p_label_dict_rxn_1, is_reactants=False) r_cuts = cut_species_based_on_atom_indices(reactants, r_bdes) p_cuts = cut_species_based_on_atom_indices(products, p_bdes)