cif

Reads a .cif file into an MDMC molecule, optionally ignoring symmetry data. Adapted from https://wiki.fysik.dtu.dk/ase/_modules/ase/io/cif.html#read_cif.

class MDMC.readers.configurations.cif.CIFReader(file_name: str)

Reads a .cif file into a list of MDMC Atoms.

parse(**settings: dict) → None

Parse a .cif file into a list of MDMC Atoms, optionally ignoring symmetry data.

Parameters:

settings –

ignore_symmetry: bool, default True

Whether to read or ignore symmetry data.