#!/usr/bin/perl -w
#
# convert xyz file into schakal files
#
# (c) 2007 Robin Haunschild
#
# Lizenz: GNU/GPLV2
#

if (! $ARGV[0]) {
   print "Error: No input file was given.\n";
   print "For help use -h\n";
   exit 1;
}

if ($ARGV[0] eq "-h" || $ARGV[0] eq "-H") {
   print "Help:\n\n";
   $PRGNAME = `basename $0`;
   chomp($PRGNAME);
   print "$PRGNAME can convert xyz files into schakal dat files. \n";
   print "Example of input file:\n\n";
   print ",-------------------------------------------------\n";
   print "8                                               \n";
   print "C4H4-Tetraeder                                  \n";
   print " C      0.5212340      0.5212340      0.5212340 \n";
   print " C     -0.5212340     -0.5212340      0.5212340 \n";
   print " C     -0.5212340      0.5212340     -0.5212340 \n";
   print " C      0.5212340     -0.5212340     -0.5212340 \n";
   print " H      1.1379400      1.1379400      1.1379400 \n";
   print " H     -1.1379400      1.1379400     -1.1379400 \n";
   print " H     -1.1379400     -1.1379400      1.1379400 \n";
   print " H      1.1379400     -1.1379400     -1.1379400 \n";
   print "`-------------------------------------------------\n";
   exit 0;
}

open INFILE, "$ARGV[0]" || die "Can't open file $ARGV[0]!!! EOP - End Of Program!!!\n";

# Read in the xyz file
$i = 0;
while ($xyzfile[$i] = <INFILE> ) {
   $i++;
}

$atomquant = $xyzfile[0];
$comment = $xyzfile[1];

print "TITL $comment";
print "CELL 1 1 1 90 90 90 \n";

for($i=2; $i<$atomquant+2; $i++) {
   ($atom, $x, $y, $z) = split(" ", $xyzfile[$i]);
#   print "ATOM $atom $x $y $z \n";
   printf "ATOM $atom %14.10f    %14.10f    %14.10f \n", $x, $y, $z;
}
print "END\n";