#!/usr/bin/python

######################################

#

# Script which calculate average

# efective potential basing on the

# v_eff.dat file

#

######################################

import sys

import numpy as np

from ase.io.aims import read_aims_output

from ase.io.xyz import write_xyz

from optparse import OptionParser

parser = OptionParser()

parser.add_option("-g", "--get", action="store", type="string", default="positions", help="Type of data we want to get")

parser.add_option("-p", "--period", action="store", type="int", help="period", nargs=3)

(options, args) = parser.parse_args()

# count number of command line arguments

num = len(sys.argv)

if(num < 2):

parser.print_help()

else:

output = read_aims_output(sys.argv[num-1], slice(0,None,1))

n = len(output)

if(n > 0):

i=0

for step in output:

i += 1

if(options.get == "positions"):

comm = "step no. " + str(i) + " TOTEN = " + str(step.get_total_energy())

p=options.period

if(p != None):

step = step*(p[0], p[1], p[2])

write_xyz(sys.stdout,[step],comment=comm)

# print step.