#!/usr/local/bin/python

#Author: Jeff Houze
#Converts vasp's CONTCAR file into a cartesian coord file.

whatfile = "CONTCAR" #raw_input("File to convert: ")
datain = file(whatfile, 'r')
whatfile = "POSCAR.new" #raw_input("File to write: ")
dataout = file(whatfile, 'w')

dataout.write(datain.readline())         #POSCAR comment line, just rewriting to output file

tmp = datain.readline()
dataout.write(tmp)
scale=float(tmp)   	   #assuming ONE value

tmp = datain.readline()
dataout.write(tmp)
(a1, a2, a3) = tmp.split()   #read in unit cell vectors,

tmp = datain.readline()
dataout.write(tmp)
(b1, b2, b3) = tmp.split()   #but there are strings

tmp = datain.readline()
dataout.write(tmp)
(c1, c2, c3) = tmp.split()

a1=float(a1); a2=float(a2); a3=float(a3);  #Now I have numbers.
b1=float(b1); b2=float(b2); b3=float(b3);
c1=float(c1); c2=float(c2); c3=float(c3);

tmp = datain.readline()
dataout.write(tmp)
atoms = tmp.split()	   #List containing how many of each.

tmp = datain.readline()		#tmp need to figure out if this is...
					#Selective dynamics, or not.
tmp2 = tmp.split()
if (tmp2[0][0] == 'S'):
    dataout.write(tmp)
    datain.readline()
    dataout.write("Cartesian\n")
else:
    dataout.write("Cartesian\n")

sum=0
for i in range(len(atoms)):
    sum += int(atoms[i])

for i in range(sum):	#loop over different posistions
    tmp = datain.readline().split()
    a=float(tmp[0]); b=float(tmp[1]); c=float(tmp[2]);
#    d=tmp[3]; e=tmp[4]; f=tmp[5];

    x = scale * (a1*a + b1*b + c1*c)
    y = scale * (a2*a + b2*b + c2*c)
    z = scale * (a3*a + b3*b + c3*c)
        
#    S="  %12.8f  %12.8f  %12.8f  %s %s %s \n" % (float(x), float(y), float(z),d,e,f)
    S="  %16.12f  %16.12f  %16.12f \n" % (float(x), float(y), float(z))
    dataout.write(S)

datain.close()
dataout.close()