#!/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

if($#ARGV < 5 || $#ARGV > 6)
{
   $prgName = `basename $0`;
   chop($prgName);
   die <<EOHELP;

Removes lines from an ambigrab group (or noevio) that contain any H betas
or H gammas that are within the range of 1.5 -2.5 ppm.

Usage: $prgName -f [chem shift file] -m [atom name map] -t [felix|genxpk] [peak file] [> out]
EOHELP
}

require "getopt.pl";
&Getopt('fmt');
$csFile = $opt_f;
$aNameFile = $opt_m;
$type = $opt_t;

open(ANAMEFILE, $aNameFile) || die("Can't open $aNameFile: $!\n");
while(<ANAMEFILE>)
{
   next if(/^\s*#/);
   next if(/^\s*$/);

   ($resName, $oldName, $newName) = split;
   $aNameMap{"$resName $oldName"} = $newName;
}

&ReadFelixCS if($type eq "felix");
&ReadGenxpkCS if($type eq "genxpk");
exit;

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

   @words = split(' ');
   $print = 1;
   $print = 0;
   print "$_\n" if($print);
}

sub ReadFelixCS
{
   open(CSFILE, $csFile) || die("Can't open $csFile: $!\n");
   LINE: while(<CSFILE>)
   {
      next if(/^\s*#/);
      next if(/^\s*$/);
      next unless(/hncacb/ && /cnoe/ && /noehsqc/);
      while($nextLine = <CSFILE>)
      {
         next LINE unless($nextLine =~ /\d/);
         next if($nextLine =~ /null/);
         chomp $nextLine;
         @words = split(' ', $nextLine);
         ($garb, $res, $atomName) = split(/:/, $words[7]);
         ($resName, $resNum) = split(/_/, $res);
         $resName = substr($resName, 0, 3);
#print "$atomName\n" unless($aNameMap{"$resName $atomName"});
         $atomName = $aNameMap{"$resName $atomName"};
#         die("Program failure. Duplicate found:\n$nextLine\n")
#               if($csHash{"$resNum $resName $atomName"});
         $csHash{"$resNum $resName $atomName"} = $words[3];
#print "$resNum $resName $atomName: $words[3]\n";
      }
   }
   close(CSFILE);
}

sub ReadGenxpkCS
{
   open(CSFILE, $csFile) || die("Can't open $csFile: $!\n");
   while(<CSFILE>)
   {
	   next if(/^\s*#/);
   	next if(/^\s*$/);

      ($resNum, $resName, $atomName, $cs) = split(' ');
      $resName = substr($resName, 0, 3);
      $atomName = $aNameMap{"$resName $atomName"};
#      die("Program failure. Duplicate found:\n$nextLine\n")
#            if($csHash{"$resNum $resName $atomName"});
      $csHash{"$resNum, $resName, $atomName"} = $cs;
#print "$resNum $resName $atomName: $cs\n";
   }
   close(CSFILE);
}