cifkit.models.cif module

class cifkit.models.cif.Cif(file_path: str, is_formatted=False, logging_enabled=False)[source]

Bases: object

property CN_avg_by_best_methods

property CN_avg_by_min_dist_method

property CN_best_methods

property CN_bond_count_by_best_methods

property CN_bond_count_by_best_methods_sorted_by_mendeleev

property CN_bond_count_by_min_dist_method

property CN_bond_count_by_min_dist_method_sorted_by_mendeleev

property CN_bond_fractions_by_best_methods

property CN_bond_fractions_by_best_methods_sorted_by_mendeleev

property CN_bond_fractions_by_min_dist_method

property CN_bond_fractions_by_min_dist_method_sorted_by_mendeleev

property CN_connections_by_best_methods

property CN_connections_by_min_dist_method

property CN_max_by_best_methods

property CN_max_by_min_dist_method

property CN_max_gap_per_site

property CN_min_by_best_methods

property CN_min_by_min_dist_method

property CN_unique_values_by_best_methods

property CN_unique_values_by_min_dist_method

compute_connections(cutoff_radius=10.0) → None[source]

Compute onnection network, shortest distances, bond counts, and coordination numbers (CN). These prperties are lazily loaded to avoid unnecessary computation during the initialization and pre-processing step.

Parameters:: cutoff_radius (float, optional) – The distance threshold in Angstroms used to consider two atoms as connected, by default 10.0

property connections_flattened

get_polyhedron_labels_by_CN_best_methods(*args, **kwargs)[source]

get_polyhedron_labels_by_CN_min_dist_method(*args, **kwargs)[source]

plot_polyhedron(*args, **kwargs)[source]

property radius_sum

property radius_values

property shortest_bond_pair_distance

property shortest_distance

property shortest_site_pair_distance

cifkit.models.cif.ensure_connections(func)[source]: For accessing lazy properties and methods, compute connections.