#!/usr/bin/perl

#Perl script to sort DDM entries by size
#Input file format is MSI rstrnt file (such as the output
#from Randy Ketchem's ddmrstrnt perl script

#M. Nelson 4/7/98

#read through the rstrnt file, making a hash of DDM entries with the two
#residues involved combined to form the key
open (DDMFILE, $ARGV[0]) || die "Cannot open rstrnt file";
$x = 0;

while (<DDMFILE>){
	chomp;
	@curr_line = split;
	($junk1,$res1,$junk2) = split(/:/,$curr_line[0]);
	($junk1,$res2,$junk2) = split(/:/,$curr_line[1]);
	$res1 =~ s/_//;
	$res2 =~ s/_//;
	$hashkey = "$res1"."_"."$res2";
	$ddm_entries{"$hashkey"} = $curr_line[2];
}


#sort the ddm_entries by size
@sorted_ddm = sort { $ddm_entries{$a} <=> $ddm_entries{$b} } 
keys %ddm_entries;

#print out the DDM entries in the new order
foreach $a (@sorted_ddm){
	($res1, $res2) = split(/_/,$a);
	printf("%-6s  %-6s  %8.3f\n", $res1, $res2, $ddm_entries{$a});
	#print "$a, $ddm_entries{$a}\n";
}