#!/usr/bin/perl

#perl script to take exported spin systems from Felix (Felix97) and
#convert them to the GAENXPK four column format
#user must supply the column number from which to take the
#assignments-- which experiment is in which column will depend on
#the order in which experiments were added to the project. To
#determine the correct column, use the "Report Spin System" command
#in the Assign menu pulldown. The order of columns in this report is
#the same as the order of columns in the exported spin systems file

#Melanie Nelson
#3/26/99

if ($#ARGV != 1) {
	$prg_name = $0;
	$prg_name = `basename $prg_name`;
	chomp ($prg_name);
	die<<EODIE;
This script converts a file comtaining spin systems exported from
Felix97 (exported using the "Export Spin Systems" command in the "File"
pulldown menu) into the 4 column format used by GENXPK.

Input spin systems format:
PATTERN pa1
1:LYS_1:HA  4.538  4.538 4.538 4.538 4.538 4.538 4.538 4.538 4.538 H
1:LYS_1:HB1  1.832  1.832 1.832 1.832 1.832 1.832 1.832 1.832 1.832 H

The number of columns is not important.

4 column GENXPK format:
  1 LYS HA         4.538
  1 LYS HB1        1.832
  1 LYS HB2        1.68 

Usage: $prg_name inputfile input_column [>outputfile]

input_column = the number of the column from which the assignments
should be read. Columns are numbered from "1" from the left: i.e.,
the column with the residue name and atom name is column 0, the
first column of assignments is column 1, etc. Use the "Report Spin
System command is the "Assign" pulldown menu to determine the
correct column. The order of columns in this report is the same as
the order in the exported spin systems file.
EODIE
}


$colnum = $ARGV[1]; 

open (PATFILE, $ARGV[0]) || die "Could not open $ARGV[0]!\n";
while (<PATFILE>){
	chomp;
	next if /PATTERN/;
	@line = split;
	($junk, $res, $atom) = split (/:/, $line[0]);
	($resname, $resnum) = split (/_/, $res);
	$assign = $line[$colnum];

#fix naming of atoms
	if ($atom eq "N"){ $atom = "NN" }

	printf "%4d %3s %4s        %7.3f\n", $resnum, $resname, $atom, $assign;
}