cifkit.occupancy.mixing module

cifkit.occupancy.mixing.compute_coord_occupancy_sum(site_labels: list[str], atom_site_info: dict) → dict[tuple[str, str, str], float][source]: Compute sum of occupancy per each coordinate.

cifkit.occupancy.mixing.frac_coordinates(atom_site_info: dict, label: str) → tuple[str, str, str][source]: Return a tuple of fractional coordinates.

cifkit.occupancy.mixing.get_mixing_type_per_pair_dict(site_labels: list[str], label_pairs: list[str], atom_site_info: dict)[source]: Return a dictionary, alphabetically sorted pair.

cifkit.occupancy.mixing.get_site_mixing_type(site_labels: list[str], atom_site_info: dict) → str[source]: Get file-level atomic site mixing info.