Dire2cart.py

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File:Dire2cart.tgz

1. !/usr/bin/env python
2. -*- coding: utf-8 -*-
3. Convert direct coordinates to cartesian Writen By Qiang

import subprocess

subprocess.call('rm POSCAR_C -f', shell = True) file_read = open('POSCAR', 'r')

line = file_read.readlines() a1 = float(line[2].split()[0]) a2 = float(line[3].split()[0]) a3 = float(line[4].split()[0]) b1 = float(line[2].split()[1]) b2 = float(line[3].split()[1]) b3 = float(line[4].split()[1]) z1 = float(line[2].split()[2]) z2 = float(line[3].split()[2]) z3 = float(line[4].split()[2])

num_atoms = sum([int(x) for x in line[6].split()])

x_cartesian = [] y_cartesian = [] z_cartesian = [] tf = []

for i in range(9,num_atoms+9):

   x_cartesian.append(float(line[i].split()[0]) * a1 + float(line[i].split()[1]) * a2 + float(line[i].split()[2]) * a3)
   y_cartesian.append(float(line[i].split()[0]) * b1 + float(line[i].split()[1]) * b2 + float(line[i].split()[2]) * b3)
   z_cartesian.append(float(line[i].split()[0]) * z1 + float(line[i].split()[1]) * z2 + float(line[i].split()[2]) * z3)
   tf.append((line[i].split()[3]))
   

file_out = open('POSCAR_C', 'a')

for i in range(0,8):

   file_out.write(line[i].rstrip() + '\n')

file_out.write('Cartesian' + '\n')

for i in range(0,len(x_cartesian)):

   file_out.write("%+-3.10f   %+-3.10f   %+-3.10f   %s %s %s\n"  
   %(x_cartesian[i], y_cartesian[i], z_cartesian[i], tf[i], tf[i], tf[i]))

file_read.close() file_out.close()

print 'POSCAR with Cartesian Coordiations is named as POSCAR_C'