#!/usr/bin/perl

# Randal R. Ketchem, Ph.D.                619.784.9879 (voice1)
# Department of Molecular Biology, MB-9   619.784.8754 (voice2)
# The Scripps Research Institute          619.784.9985 (FAX)
# 10550 N. Torrey Pines Road              ketchemr@scripps.edu (email)
# La Jolla, CA 92037-1027                 http://www.scripps.edu/~ketchemr

#Melanie Nelson: modified so that medium range is NOEs between i and
#i+2 to i+4, long range is NOEs between i and i+5 or greater

if($#ARGV < 1 || $#ARGV > 2)
{
   $prgName = `basename $0`;
   chop($prgName);
   die <<EOHELP;

Sorts ambig output into intraresidue (i,i), sequential (i,i+1), long range,
and intermolecular. Provides a restraint count by section in the header.
This is a modified version in which medium range NOEs are between i
and i+4 or less, long range NOEs are between i and I+5 or greater.

Usage: $prgName -r [last monomer residue number] [peak file] [> out]
EOHELP
}

require "getopt.pl";
&Getopt('r');
$lastRes = $opt_r;

$| = 1;

while(<>)
{
   print if(/^\s*#/);
   next if(/^\s*#/);
   next if(/^\s*$/);
   chomp;

   @words = split(' ');
   $rNum1 = $words[0]; $rName1 = $words[1]; $aName1 = $words[2];
   $rNum2 = $words[3]; $rName2 = $words[4]; $aName2 = $words[5];

   if($rNum1 == $rNum2) { push(@intrares, $_); }
   elsif(($rNum1 <= $lastRes && $rNum2 > $lastRes)
      || ($rNum2 <= $lastRes && $rNum1 > $lastRes)) { push(@intermol, $_); }
   elsif(abs($rNum1 - $rNum2) == 1) { push(@sequential, $_); }
   elsif(abs($rNum1 - $rNum2) <= 4) { push(@medium, $_); }
   else { push(@long, $_); }
}

printf("# %4d intra residue\n", scalar(@intrares));
printf("# %4d sequential\n", scalar(@sequential));
printf("# %4d medium range\n", scalar(@medium));
printf("# %4d long range\n", scalar(@long));
printf("# %4d intermolecular\n", scalar(@intermol));

open(SORTOUT, "|sort +0 -1n +3 -4n") || die("Can't open sorted out.\n: $!");
print SORTOUT "# intra residue\n";
foreach (@intrares) { print SORTOUT "$_\n"; }
close(SORTOUT);

open(SORTOUT, "|sort +0 -1n +3 -4n") || die("Can't open sorted out.\n: $!");
print SORTOUT "# sequential\n";
foreach (@sequential) { print SORTOUT "$_\n"; }
close(SORTOUT);

open(SORTOUT, "|sort +0 -1n +3 -4n") || die("Can't open sorted out.\n: $!");
print SORTOUT "# medium range\n";
foreach (@medium) { print SORTOUT "$_\n"; }
close(SORTOUT);

open(SORTOUT, "|sort +0 -1n +3 -4n") || die("Can't open sorted out.\n: $!");
print SORTOUT "# long range\n";
foreach (@long) { print SORTOUT "$_\n"; }
close(SORTOUT);

open(SORTOUT, "|sort +0 -1n +3 -4n") || die("Can't open sorted out.\n: $!");
print SORTOUT "# intermolecular\n";
foreach (@intermol) { print SORTOUT "$_\n"; }
close(SORTOUT);