DoDC.pl

#!/usr/bin/perl

use FindBin;
use lib $FindBin::Bin;
use strict ; 

#print @ARGV ;

my $rdc="nhn.tab"; 

my $total ;
my $i ;
my $outD ; 
my $pdbf ; 

my $pdb = $ARGV[0] ; 
my $total = $ARGV[1] ; 
$pdb =~ s/\.pdb// ; 

open(S,">$pdb.script") ; 
print(S "load pdb $pdb.pdb\n"); 
print(S "to xplor\n");
print(S "split $pdb\n");
print(S "quit\n");
close(S);
system("/opt/software/bin/pdbstat -s < $pdb.script > $pdb.script.out"); 
system("rm *Axis*");
my $id ;

my $Da_HN ; 
my $Q ; 
my $Rhomb ; 
my $RMS ; 
my $t1 ; 
my $t2 ; 

open(OU,">DC_Summary"); 
print(OU "  Da_HN   Rhomb    Q     RMS  \n"); 
print(OU " ======= ======  ====== ===== \n"); 
for ($i = 1; $i <= $total; $i++ ) { 
	if ( $i < 10 ) {
        	$id = "0$i" ; 
	} else {
        	$id = "$i" ; 
	}
	$pdbf = $pdb . "_" . $i . ".pdb" ; 
	$outD = $pdb . "_" . $id . "_" . $rdc . "_out" ; 
	system("/Users/tejerr/bin/DC -pdb $pdbf -inD $rdc -outD $outD") ; 
	open(F,"<$outD"); 
	while ( <F> ) {
		next if $_ !~ /DATA Q_FAC|DATA Da_HN|DATA Rhomb|DATA RMS/ ; 
		($t1,$t2,$RMS)   = split(' ',$_)  if ( $_ =~ /RMS/ ); 
		($t1,$t2,$Q)     = split(' ',$_)  if ( $_ =~ /Q_FACT/ ); 
		($t1,$t2,$Da_HN) = split(' ',$_)  if ( $_ =~ /Da_HN/ ); 
		($t1,$t2,$Rhomb) = split(' ',$_)  if ( $_ =~ /Rhomb/ ); 
	}
	print(OU " $Da_HN  $Rhomb  $Q  $RMS \n") ; 
	close($outD); 
}
exit ;