Chimie Théorique » QMX

from ase.atoms import Atoms

def write_ascii(fileobj, images):

    if isinstance(fileobj, str):

        fileobj = open(fileobj, 'w')

    if not isinstance(images, (list, tuple)):

        images = [images]

        fileobj.write('atoms = ')

    else:

        fileobj.write('images = [')

    symbols = images[0].get_chemical_symbols()

    natoms = len(symbols)

    for atoms in images:

        fileobj.write('%d\n\n' % natoms)

        for s, (x, y, z) in zip(symbols, atoms.get_positions()):

            fileobj.write('%-2s %22.15f %22.15f %22.15f\n' % (s, x, y, z))