Optimize conformer comparison algorithm

arc/species/conformers.py

@@ -519,15 +519,23 @@ 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
-                if any([converter.compare_confs(xyz, conf['xyz']) for conf in new_conformers + newest_conformer_list]):
-                    exists = True
+                dmat1, fl_distance1 = None, None
+                for conf in new_conformers + newest_conformer_list:
+                    fl_distance1, dmat1, conf, similar = converter.compare_confs_fl(xyz,conf)
+                    if not similar:
+                        break
+                    if converter.compare_confs(xyz, conf['xyz'], skip_conversion=True, dmat1=dmat1, dmat2=conf['dmat']):
+                        exists = True
+                        break
                 if xyz is not None and energy is not None:
                     conformer = {'index': len_conformers + len(new_conformers) + len(newest_conformer_list),
                                  'xyz': xyz,
                                  'FF energy': round(energy, 3),
                                  'source': f'Changing dihedrals on most stable conformer, iteration {i}',
                                  'torsion': tor,
-                                 'dihedral': round(dihedral, 2)}
+                                 'dihedral': round(dihedral, 2),
+                                 'dmat': dmat1,
+                                 'fl_distance': fl_distance1}
                     newest_conformers_dict[tor].append(conformer)
                     if not exists:
                         newest_conformer_list.append(conformer)
@@ -541,7 +549,9 @@ def conformers_combinations_by_lowest_conformer(label, mol, base_xyz, multiple_t
                          'FF energy': None,
                          'source': f'Changing dihedrals on most stable conformer, iteration {i}, but FF energy is None',
                          'torsion': tor,
-                         'dihedral': round(dihedral, 2)})
+                         'dihedral': round(dihedral, 2),
+                         'dmat': dmat1,
+                         'fl_distance': fl_distance1})
         new_conformers.extend(newest_conformer_list)
         if not newest_conformer_list:
             newest_conformer_list = [lowest_conf_i]
@@ -1113,9 +1123,15 @@ def get_lowest_confs(label: str,
     for index in range(len(conformer_list)):
         if (e is not None and conformer_list[index][energy] > min_e + e) or (n is not None and len(lowest_confs) >= n):
             break
-        if index > 0 and not any([converter.compare_confs(lowest_conf['xyz'], conformer_list[index]['xyz'])
-                                  for lowest_conf in lowest_confs]):
-            lowest_confs.append(conformer_list[index])
+        if index > 0:
+            for lowest_conf in lowest_confs:
+                _, dmat1, lowest_conf, similar = converter.compare_confs_fl(conformer_list[index]['xyz'],lowest_conf)
+                if not similar or not converter.compare_confs(conformer_list[index]['xyz'], lowest_conf['xyz'],
+                                                              skip_conversion=True,
+                                                              dmat1=dmat1,dmat2=lowest_conf['dmat']):
+                    lowest_confs.append(conformer_list[index]) if lowest_conf==lowest_confs[-1] else None
+                else:
+                    break
     return lowest_confs
 
 

arc/species/converter.py

@@ -2011,11 +2011,51 @@ def compare_zmats(z1, z2, r_tol=0.01, a_tol=2, d_tol=2, verbose=False, symmetric
                           symmetric_torsions=symmetric_torsions)
 
 
+def compare_confs_fl(xyz1: dict,
+                     conf2: dict,
+                     rtol: float = 0.01,
+                     ) -> Tuple[float, Optional[np.ndarray], dict, bool]:
+    """
+    Compare two Cartesian coordinates representing conformers using first and last atom distances. If the distances are the same,
+    the distance matrices are computed and returned.
+
+    The relative difference (``rtol`` * fl_distance1) is compared against the absolute difference abs(fl_distance1 - fl_distance2).
+
+    Args:
+        xyz1 (dict): Conformer 1.
+        conf2 (dict): Conformer 2.
+        rtol (float): The relative tolerance parameter (see Notes).
+
+    Returns:
+        Tuple containing distances and matrices:
+        - (fl_distance1, dmat1, conf2, similar): The first and last atom distance of conformer 1, its distance matrix,
+                                                 conformer 2, and whether the two conformers have almost equal atom distances.
+    """
+    similar = False
+    conf2['fl_distance'] = conf2.get('fl_distance')
+    conf2['dmat'] = conf2.get('dmat')
+    xyz1, xyz2 = check_xyz_dict(xyz1), check_xyz_dict(conf2['xyz'])
+    dmat1 = None
+    fl_distance1 = np.linalg.norm(np.array(xyz1['coords'][0]) - np.array(xyz1['coords'][-1]))
+    if conf2['fl_distance'] is None:
+        conf2['fl_distance'] = np.linalg.norm(np.array(xyz2['coords'][0]) - np.array(xyz2['coords'][-1]))
+    if not np.isclose(fl_distance1, conf2['fl_distance'], rtol=rtol):
+        return fl_distance1, dmat1, conf2, similar
+    similar = True
+    dmat1 = xyz_to_dmat(xyz1)
+    if conf2['dmat'] is None:
+        conf2['dmat'] = xyz_to_dmat(xyz2)
+    return fl_distance1, dmat1, conf2, similar
+
+
 def compare_confs(xyz1: dict,
                   xyz2: dict,
                   rtol: float = 0.01,
                   atol: float = 0.1,
                   rmsd_score: bool = False,
+                  skip_conversion: bool = False,
+                  dmat1: Optional[np.ndarray] = None,
+                  dmat2: Optional[np.ndarray] = None,
                   ) -> Union[float, bool]:
     """
     Compare two Cartesian coordinates representing conformers using distance matrices.
@@ -2029,15 +2069,19 @@ def compare_confs(xyz1: dict,
         rtol (float): The relative tolerance parameter (see Notes).
         atol (float): The absolute tolerance parameter (see Notes).
         rmsd_score (bool): Whether to output a root-mean-square deviation score of the two distance matrices.
+        skip_conversion (bool): Whether to skip converting xyz to distance matrices.
+        dmat1 (np.ndarray, optional): The distance matrix of conformer 1.
+        dmat2 (np.ndarray, optional): The distance matrix of conformer 2.
 
     Returns:
         Union[float, bool]:
             - If ``rmsd_score`` is ``False`` (default): Whether the two conformers have almost equal atom distances.
               ``True`` if they do.
             - If ``rmsd_score`` is ``True``: The RMSD score of two distance matrices.
     """
-    xyz1, xyz2 = check_xyz_dict(xyz1), check_xyz_dict(xyz2)
-    dmat1, dmat2 = xyz_to_dmat(xyz1), xyz_to_dmat(xyz2)
+    if not skip_conversion:
+        xyz1, xyz2 = check_xyz_dict(xyz1), check_xyz_dict(xyz2)
+        dmat1, dmat2 = xyz_to_dmat(xyz1), xyz_to_dmat(xyz2)
     if rmsd_score:
         # Distance matrix is symmetric, only need the upper triangular part to compute rmsd.
         rmsd = calc_rmsd(np.triu(dmat1), np.triu(dmat2))