#!/usr/bin/env python

'''

Script to convert XDATCAR to *.arc file to display in Material Studio.

'''

import numpy as np

from vaspy.atomco import XdatCar

from vaspy.functions import get_angle

xdatcar = XdatCar()

x, y, z = xdatcar.bases

# lattice info

# angles

alpha = get_angle(y, z)

beta = get_angle(x, z)

gamma = get_angle(x, y)

# length

lx = np.linalg.norm(x)

ly = np.linalg.norm(y)

lz = np.linalg.norm(z)

content = '!BIOSYM archive 3\nPBC=ON\n'

for step, data in xdatcar:

print("step = %s" % step)

content += ('%80.4f\n' % 0.0)

content += '!DATE Oct 29 11:16:38 2015\n'

content += 'PBC%10.4f%10.4f%10.4f%10.4f%10.4f%10.4f\n' %\

(lx, ly, lz, alpha, beta, gamma)

# data

data = xdatcar.dir2cart(xdatcar.bases, data)

atom_names = []

for n, atom in zip(xdatcar.atom_numbers, xdatcar.atom_types):

atom_names.extend([atom]*n)

for atom_name, coord in zip(atom_names, data):

coord = coord.tolist()

content += '%2s%16.9f%16.9f%16.9f%5s%2d%8s%8s%7.3f\n' %\

(atom_name, coord[0], coord[1], coord[2],

'XXXX', 1, 'xx', atom_name, 0.0)

content += 'end\nend\n'

with open('xdatcar.arc', 'w') as f:

f.write(content)