#! /bin/sh
#*******************************************************************************
#                                                                              *
#                                   Viewmol                                    *
#                                                                              *
#                               W R I T E C A R                                *
#                                                                              *
#                 Copyright (c) Joerg-R. Hill, December 1998                   *
#                                                                              *
#*******************************************************************************
#
# $Id: writecar,v 1.1 1999/02/07 22:00:01 jrh Exp $
# $Log: writecar,v $
# Revision 1.1  1999/02/07 22:00:01  jrh
# Initial revision
#
#

case `uname -s` in
  IRIX*) AWK=nawk
	   ;;
  *)     AWK=awk
	   ;;
esac

cat | $AWK 'BEGIN {cell=0;}
            /^\$/ {readcoord=0; }
		      {if (readcoord == 1)
		 	 {
			   symbol=toupper($4) na;
			   printf("%-5s%15.9f%15.9f%15.9f XXX  ND     %-2s      %-2s  0.000\n", symbol, $1*0.52917706, $2*0.52917706, $3*0.52917706, tolower($4), $4);
			   na++;
			 }
		      }
      /^\$unitcell/ {a=$2*0.52917706;
                     b=$3*0.52917706;
                     c=$4*0.52917706;
                     alpha=$5;
                     beta=$6;
                     gamma=$7;
                     cell=1;
                    }
      /^\$coord/  {readcoord=1;
                   if (cell == 1)
                     printf("!BIOSYM archive 3\nPBC=ON\n\n!DATE     ");
                   else
                     printf("!BIOSYM archive 3\nPBC=OFF\n\n!DATE     ");
                   system("date");
                   if (cell == 1)
                     printf("PBC %10.6f %10.6f %10.6f %10.3f %10.3f %10.3f (P1)\n", a, b, c, alpha, beta, gamma);
                   na=1;
		      }
      /^\$bonds/  {readcoord=0;}
      END         {printf("end\nend\n");}' > $1
