cifkit.preprocessors.environment module

cifkit.preprocessors.environment.get_most_connected_point_per_site(label: str, dist_dict: dict, dist_set: set)[source]: Identify the reference point with the highest number of connections within the 50 shortest distances from a set of distances.

cifkit.preprocessors.environment.get_nearest_dists_per_site(filtered_unitcell_points, supercell_points, cutoff_radius: float, lengths, angles_rad)[source]

cifkit.preprocessors.environment.get_site_connections(parsed_data: list[str], unitcell_points, supercell_points, cutoff_radius: float) → dict[source]: Compute all pair distances per site label.

cifkit.preprocessors.environment.remove_duplicate_connections(connections)[source]: Remove duplicate connections based on the last set of coordinates.