cifkit.preprocessors.supercell module

cifkit.preprocessors.supercell.find_symmetry_operations(block)[source]

cifkit.preprocessors.supercell.flatten_original_coordinates(all_coords: list[tuple[float, float, float, str]])[source]

cifkit.preprocessors.supercell.get_supercell_points(block, supercell_generation_method) → list[tuple[float, float, float, str]][source]: Return supercell points.

cifkit.preprocessors.supercell.get_unitcell_coords_after_sym_operations_per_label(block: Block, atom_site_fracs: tuple[float, float, float], atom_site_label: str) → list[tuple[float, float, float, str]][source]: Generate a list of coordinates for each atom site after applying symmetry operations.

cifkit.preprocessors.supercell.get_unitcell_coords_for_all_labels(block: Block) → list[list[tuple[float, float, float, str]]][source]: Compute the new coordinates after applying symmetry operations to the initial coordinates.

cifkit.preprocessors.supercell.shift_and_append_points(points, atom_site_label: str, supercell_generation_method: int)[source]: Shift and duplicate points to create a supercell.