#!/usr/bin/env python

import sys, commands, os
import random

MolDat = open('DynamicsINPUTS/InitialConditions.dat').readlines()

InitialSurfaceDat = [[]]
for i in range(1, 51):
	InitialSurfaceDat.append(open('DynamicsINPUTS/AIMDSurf{0:02d}AuCarAndVel_3x3_4L_MSRPBE-170K.dat'.format( i ), 'r').readlines())

for i in range(xFIRSTJOBx, xLASTJOBx + 1):
	if not os.path.exists('{0:06d}'.format( i ) ):
		os.makedirs('{0:06d}'.format( i ) )
	POSCAR = open('{0:06d}/POSCAR'.format( i ), 'w')

	NSurface = random.randint( 1, 50 )
	tSurface = random.randint( 1001, 1999 )
	POSCAR.write('HCl + Au(111) - HD-NNP - MS.RPBE - 3x3-4L 170 K - #surf {0:d} #timestep {1:d}\n'.format( NSurface, tSurface ) )
	POSCAR.write("   1.00000000000000\n")
	POSCAR.write("     8.6930937287162351    0.0000000000000000    0.0000000000000000\n")
	POSCAR.write("     4.3465468643581175    7.5284400065474486    0.0000000000000000\n")
	POSCAR.write("     0.0000000000000000    0.0000000000000000   22.2281052000000017\n")
	POSCAR.write("Au H  Cl\n")
	POSCAR.write("36 1  1\n")
	POSCAR.write("Selective dynamics\n")
	POSCAR.write("Cartesian\n")

	for j in range(1,28):
		POSCAR.write(InitialSurfaceDat[NSurface][(tSurface-2)*73 + j][0:-1])
		POSCAR.write(" T T T\n")
	for j in range(28,37):
		POSCAR.write(InitialSurfaceDat[NSurface][(tSurface-2)*73 + j][0:-1])
		POSCAR.write(" F F F\n")
	POSCAR.write(MolDat[(i-1)*4 + 1])
	POSCAR.write(MolDat[(i-1)*4 + 2])

	POSCAR.write('\n')

	for j in range(37,73):
		POSCAR.write(InitialSurfaceDat[NSurface][(tSurface-2)*73 + j])
	POSCAR.write(MolDat[(i-1)*4 + 3])
	POSCAR.write(MolDat[(i-1)*4 + 4])