naujas_crd.pl

#!/usr/bin/perl
#
# VR


if (@ARGV != 1) {
        print "usage\n";
}
#print $ARGV[0];
open (PDB, $ARGV[0]) or die ("Could not open $ARGV[0].\n");
open (INFO, 'hexanol_rec.crd') or die ("Could not open hexanol_rec.crd\n");

$count = 0;
foreach $line (<INFO>)  {
        $atomnr=$line if ($count == 1);
        if ($count > 1) {
            push @pradzia, substr($line, 0, 21);
            push @galas, substr($line, -22);
            #print "$pradzia-53.2370  -19.9980  -27.4870$galas\n";
        }
        $count++;
}
close(INFO);


foreach $pdbline (<PDB>) {
        if ($pdbline =~ /AT/) {
        push @x, substr($pdbline, 30, 8);
        push @y, substr($pdbline, 38, 8);
        push @z, substr($pdbline, 46, 8);
}
}
close(PDB);

print "*\n$atomnr";
$linenr = 0;
while ($linenr != $atomnr) {
        print "$pradzia[$linenr]$x[$linenr]0";
        print " $y[$linenr]0";
        print " $z[$linenr]0$galas[$linenr]";
        $linenr++;
}