#!/bin/sh
#
# Author: Gregory L. Warren 04/08/98
#
# copyright Yale University
#
# Sort out restraints for a loop region.
# The sorting is required for NOE data in loop multi-conformer refinement. 
# Data must exist in a specific format for this awk script to work
#
# THERE MUST BE A BLANK LINE SEPARATING ASSIGN STATEMENTS
# assign ( resid 28 and name hb2) ( resid 18 and name hb1) 4.2 2.4 0.8
#
# assign ( resid 28 and name hb2) ( resid 18 and name hb1) 4.2 2.4 0.8
#
# NOT
# assign ( resid 28 and name hb2) ( resid 18 and name hb1) 4.2 2.4 0.8
# assign ( resid 28 and name hb2) ( resid 18 and name hb1) 4.2 2.4 0.8
#
# assignment statements can be on multiple lines
# ASSIgn ((segid "    " and resid 22   and name HA  ))
#        ((segid "    " and resid 22   and name HG21)
#      OR (segid "    " and resid 22   and name HG22)
#      OR (segid "    " and resid 22   and name HG23))
#        3.3679    0.7746    0.7746 { previous:     3.4232    0.7873   0.7873 }



if [ $# -eq 0 ]
then
    echo "Enter the restraint file name: "
    read fname
fi

awk '
BEGIN  { cnt = 0; test = 0; test2 = 0; j = 10000; k = 10000;
       printf "Enter non-loop output name: "
       getline onlp <"-"
       printf "Enter loop output name: "
       getline olp <"-"
       printf "Enter the loop low residue number: "
       getline lownum <"-"
       lownum = lownum - 1;
       printf "Enter the loop high residue number: "
       getline highnum <"-"
       highnum = highnum + 1;
       }

       {
        for (i=1; i <= NF; i++ ) {
           if ( $i ~ /[rR][eE][sS][iI]+/ ) {
              if ( test2 == 0) {
                 j = i + 1;
                 test2++; }
              else {
                 k = i + 1; }
           }
        }
             

        if ( j != 10000 || k != 10000 ) {
           if ( j != 10000 ) {
	      if ( $j > lownum && $j < highnum ) {

	           cnt++;
	           test++;
	           test2=0;
	           store[cnt] = $0; }
	      else if ( k != 10000) {
	         if ( $k > lownum && $k < highnum ) {
	            cnt++;
	            test++;
	            store[cnt] = $0; } 
	         else {
	            cnt++;
                    store[cnt] = $0; } }
              else {
	            cnt++;
	            test2=0;
                    store[cnt] = $0; } }
           }
        else {
	        cnt++;
                store[cnt] = $0; } 


	if ( $1 ~ /^$/ ) {

		if ( test > 0 ) {
		for (i = 1; i <= cnt; i++ ) 
			{ print store[i] >>olp; }
		cnt = 0; 
		test = 0;
		test2 = 0; 
		j = 10000;
		k = 10000; }

		else { 
		for (i = 1; i <= cnt; i++ ) 
			{ print store[i] >>onlp; }
		cnt = 0; 
		test = 0; 
		test2 = 0; 
		j = 10000;
		k = 10000; }

		}

       }
' $fname