marker

ReactionMechanismGenerator · Dec 7, 2024 · ae816fc · ae816fc
1 parent 08133ac
commit ae816fc
Showing 1 changed file with 4 additions and 2 deletions.
diff --git 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)