#!/usr/bin/perl

#Perl script to take CSI info (exported from Felix) and the results of getratio
#and make a plain text tabular file, for import into a word processing or
#spreadsheet program

#Melanie Nelson
#4/20/99

#command line: maketable CSI_file getratio_file

if ($#ARGV != 1){
   $prg_name = $0;
   $prg_name = `basename $prg_name`;
   chomp ($prg_name);
   die<<EODIE;
This script takes a file with CSI data (generated by Felix) and the ouput
file from the getratio script as input. Its output is a plain text tabular format
file with both types of data for import into a word processor or spreadsheet

CSI format:

Monomer Structure
Spec1   Class
calb9 Name
:LYS_1
:SER_2
:PRO_3 Helix_H1
:GLU_4 Helix_H1

NOTE: the program will ignore all lines not beginning witha colon (:)

getratio output format:

J-couplings from getratio. tau = 0.01305 sec
J-couplings are corrected by a factor of 1.1
----------------------------------------------
residue   atoms   J-coupling
----------------------------------------------
SER 2   HA:HN   4.95505236028587
GLU 4   HA:HN   4.20098945257998
GLU 5   HA:HN   5.51743695105361

NOTE: the program will begin reading data after encountering the second line with 
dashes

Usage: $prg_name CSI_file getratio_file
EODIE
}

#first read in CSI file
open (CSIFILE, $ARGV[0]) || die
	"Could not open CSI file, $ARGV[0]\n";

while (<CSIFILE>){
	chomp;
	next unless /^\:/;
	@csi_line = split;
	($resname, $resnum) = split(/_/,$csi_line[0]);
	if ($csi_line[1] =~ /Helix/){
		$csi_value{$resnum} = "helix";
	} elsif ($csi_line[1] =~ /Sheet/){
		$csi_value{$resnum} = "sheet";
	} else { $csi_value{$resnum} = "none" }
	$resname =~ s/\://;
	$resname{$resnum} = $resname;
}

close (CSIFILE);

#now read in J-coupling data
open (JFILE, $ARGV[1]) || die
	"Could not open J-coupling file $ARGV[1]\n";

#when the second line of dashes is encoutner, $start == 2, so start reading in
#data
$start = 0;
while (<JFILE>){
	if ($_ =~ /---------/) { $start++ }
	if ($start == 2){
		@jline = split;
		$jcoup{$jline[1]}{$jline[2]} = $jline[3];
		if ($jline[2] =~ /HA1/){
			$twoflag{$jline[1]} = 1;
		}
	}
}	

close (JFILE);

#now print out the info, in correct numerical order of residues

#first, sort the keys of the csi_value hash, to get correct order
sub numerically { $a <=> $b }
@reslist = sort numerically (keys %csi_value);

#now print out header
print "resnum	residue	CSI	J-coupling\n";

foreach $r (@reslist){
	if ($twoflag{$r} == 1){
		printf("%4d	%3s	%5s	%5.3f; %5.3f\n",
			$r,$resname{$r},$csi_value{$r},$jcoup{$r}{"HA1:HN"},$jcoup{$r}{"HA2:HN"});
	} else {
		printf("%4d	%3s	%5s	%5.3f\n",$r,$resname{$r},$csi_value{$r},$jcoup{$r}{"HA:HN"});
	}
}