cifkit.coordination.composition module

cifkit.coordination.composition.compute_avg_CN(connections: dict[str, int]) → float[source]: Calculate the average coordination number across all sites.

cifkit.coordination.composition.count_connections_per_site(connections: dict) → dict[str, int][source]: Calculate the coordination number for each atom site.

cifkit.coordination.composition.get_bond_counts(elements: list[str], connections: dict[str, list], sorted_by_mendeleev=False) → dict[str, dict[tuple[str, str], int]][source]: Return a dictionary containing bond pairs and counts per label site.

cifkit.coordination.composition.get_bond_fractions(bond_pair_data: dict) → dict[tuple[str, str], float][source]: Calculate the fraction of each bond type across all labels.

cifkit.coordination.composition.get_unique_CN_values(connections: dict) → set[int][source]: Return unique coordination numbers from all sites.