Source code for ccu.structure.resizecell

"""This script resizes the c vector of all the .traj files in the current
working directory to the specified positive number (default is 10)"""

import pathlib

from ase.io import read
from numpy.linalg import norm




def run(structure: pathlib.Path, length: float):
    """Resize c-vector of structure and centres atoms in cell.

    Args:
        structure: A pathlib.Path instance leading to the structure whose cell
            is to be resized.
        length: A float specifying the new c-vector of the cell.
    """
    atoms = read(structure)
    c_vector = atoms.cell[2]
    c_scale = length / norm(c_vector)
    atoms.cell[2] = c_vector * c_scale
    atoms.center()
    atoms.write(structure)