f!conformer

f!
ReactionMechanismGenerator · Aug 21, 2024 · 5887449 · 5887449
1 parent b31fff0
commit 5887449
Showing 1 changed file with 4 additions and 18 deletions.
diff --git a/arc/species/conformers.py b/arc/species/conformers.py
@@ -519,16 +519,9 @@ def conformers_combinations_by_lowest_conformer(label, mol, base_xyz, multiple_t
             newest_conformers_dict[tor] = list()  # Keys are torsions for plotting.
             for xyz, energy, dihedral in zip(xyzs, energies, sampling_points):
                 exists = False
-                dmat1, fl_distance1 = None, None
                 for conf in new_conformers + newest_conformer_list:
-                    conf['dmat'] = conf.get('dmat')
-                    conf['fl_distance'] = conf.get('fl_distance')
-                    fl_distance1, fl_distance2, dmat1, dmat2 = converter.compare_confs_fl(xyz,conf['xyz'],
-                                                                                          dmat2=conf['dmat'],
-                                                                                          fl_distance2=conf['fl_distance'])
-                    conf['fl_distance'] = fl_distance2 if conf['fl_distance'] is None else conf['fl_distance']
-                    conf['dmat'] = dmat2 if conf['dmat'] is None else conf['dmat']
-                    if dmat1 is None:
+                    fl_distance1, dmat1, conf, simliar = converter.compare_confs_fl(xyz,conf)
+                    if not simliar:
                         break
                     if converter.compare_confs(xyz, conf['xyz'],
                                                     skip_conversion=True,
@@ -1133,15 +1126,8 @@ def get_lowest_confs(label: str,
             break
         if index>0:
             for lowest_conf in lowest_confs:
-                lowest_conf['dmat'] = lowest_conf.get('dmat')
-                lowest_conf['fl_distance'] = lowest_conf.get('fl_distance')
-                fl_distance1, fl_distance2, dmat1, dmat2 = converter.compare_confs_fl(conformer_list[index]['xyz'],
-                                                                                       lowest_conf['xyz'],
-                                                                                       dmat2=lowest_conf['dmat'],
-                                                                                       fl_distance2=lowest_conf['fl_distance'])
-                lowest_conf['fl_distance'] = fl_distance2 if lowest_conf['fl_distance'] is None else lowest_conf['fl_distance']
-                lowest_conf['dmat'] = dmat2 if lowest_conf['dmat'] is None else lowest_conf['dmat']
-                if dmat1 is None:
+                _, dmat1, lowest_conf, simliar = converter.compare_confs_fl(conformer_list[index]['xyz'],lowest_conf)
+                if not simliar:
                     lowest_confs.append(conformer_list[index])
                     break
                 if converter.compare_confs(conformer_list[index]['xyz'], lowest_conf['xyz'],