diff --git a/pyxtal/__init__.py b/pyxtal/__init__.py index 700baf3f..b5eab507 100644 --- a/pyxtal/__init__.py +++ b/pyxtal/__init__.py @@ -3652,7 +3652,7 @@ def get_tabular_representations(self, N_max=30, N_wp=8, normalize=False, perturb self.get_xtal_string()) for sites_id in ids: rep = self.get_tabular_representation( - sites_id, normalize, N_wp, perturb, eps=eps) + sites_id, normalize, N_wp, perturb, eps=eps, standardize=False) reps.append(rep) return reps @@ -3665,6 +3665,7 @@ def get_tabular_representation( max_abc=50.0, max_angle=np.pi, eps=0.05, + standardize=True, ): """ Convert the xtal to a 1D reprsentation organized as @@ -3715,8 +3716,10 @@ def get_tabular_representation( rep[count] /= len(self.group) xyz = site.coords[id] # position xyz -= np.floor(xyz) - free_xyzs = site.wp.get_free_xyzs(xyz, perturb=perturb, eps=0.05) - xyz = site.wp.get_position_from_free_xyzs(free_xyzs) + if standardize: + free_xyzs = site.wp.get_free_xyzs( + xyz, perturb=perturb, eps=eps) + xyz = site.wp.get_position_from_free_xyzs(free_xyzs) rep[count + 1: count + 4] = xyz count += 4 return rep @@ -3892,5 +3895,3 @@ def from_prototype(self, prototype): ['Cs', 'Cl']) else: raise ValueError("Cannot support the input prototype", prototype) - -