diff --git a/mofa/simulation/pacmof.py b/mofa/simulation/pacmof.py index b6cc58fa..a09b924d 100644 --- a/mofa/simulation/pacmof.py +++ b/mofa/simulation/pacmof.py @@ -34,9 +34,9 @@ def get_features_from_cif_serial(path_to_cif): """ def find_nearest2(i, atoms): distances = atoms.get_distances(i, slice(None), mic=True) + indices = np.where(distances < distances[2])[0] indices = indices[indices != i] # * Remove self distances = np.sort(distances) - indices = np.where(distances < distances[2])[0] return indices.tolist(), np.mean(distances[indices]) # * Small Z