cifkit.preprocessors.supercell module

cifkit.preprocessors.supercell.find_symmetry_operations(block)

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

cifkit.preprocessors.supercell.get_supercell_points(block, supercell_size: int) → list[tuple[float, float, float, str]]

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]]

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]]]

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)

Shift the unit cell’s array of coordinates in the crystal frame to form the array containing the coordinates of the supercell.

# Method 1 - No sfhits # Method 2 - +-1 +-1 +-1 shifts (This rarely used) # Method 3 - +-2 +-2 +-2 shifts (5*5*5 of the unit cell)