xdatbus.c02b_xyz_unwarp

Functions

xyz_unwrap(xyz_path, lattice)

Unwrap the coordinates in the xyz file. The unwrapped coordinates will be written to a new xyz file.

Module Contents

xdatbus.c02b_xyz_unwarp.xyz_unwrap(xyz_path, lattice)

Unwrap the coordinates in the xyz file. The unwrapped coordinates will be written to a new xyz file.

xyz_pathstr

Input path of the xyz file

latticelist

Lattice vectors of the system