#!/usr/bin/python

# This script converts a CHARMm crd file to a PDB file. (This has been done 
# several times before - hopefully this is more successful :-)
#
# EPF 27-03-2000
#

import sys,struct,os

if len(sys.argv) < 2:
  print "usage: crd2pdb crd-file > pdb-file"
  os._exit(0)

crdfile = sys.argv[1]


f=open(crdfile) 


print 'REMARK   Converted from '+crdfile

buffer = f.readline()
while buffer[0:1] == "*":
  buffer = f.readline()  
 
numofatoms = float(buffer)

j = 0;
while buffer != "":
  buffer = f.readline()
  if buffer != "":
    atomnr   = int(buffer[0:5]) 
    resnr    = int(buffer[5:10]) 
    residue  = buffer[11:15] 
    atom     = buffer[16:20] 
    x	     = float(buffer[20:30]) 
    y	     = float(buffer[30:40]) 
    z	     = float(buffer[40:50]) 
    segment  = buffer[51:55]
    reschain = buffer[56:63]	   
    bfactor  = float(buffer[63:70])  

    if reschain[0:1].isalpha():
      chain = reschain[0:1]
    else:
      chain = " "

    if resnr<10000:
      atomdata =(atomnr,atom,residue,chain,resnr,x,y,z,0.0,bfactor) 
      pdbline = 'ATOM  %5i  %3s%4s%c%4i    %8.3f%8.3f%8.3f%6.2f%6.2f' % atomdata 
    else:
      atomdata =(atomnr,atom,residue,resnr,x,y,z,0.0,bfactor) 
      pdbline = 'ATOM  %5i  %3s%4s%5i    %8.3f%8.3f%8.3f%6.2f%6.2f' % atomdata 

    print pdbline

    j += 1


print "REMARK There are "+str(j)+" atoms in this file"
if j != numofatoms:
   print "REMARK Actual number of atoms does not match the number given in crd file ("+str(numofatoms)+")"