#!/bin/sh
#
# Author: Gregory L. Warren 04/08/98
#
# copyright Yale University
#
# Sort out non-NOE restraints for a loop region.
# The sorting is required for loop multi-conformer refinement. 
# Data must exist in a specific format for this awk script to work
# use the single conformer tables for ensemble.inp
# 
# This script assumes segid's exist in the assignment table
#
# 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 C1 and resid 22   and name HA  ))
#        ((segid C1 and resid 22   and name HG21)
#      OR (segid C1 and resid 22   and name HG22)
#      OR (segid C1 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; test3 = 0; resj = 10000;  
         resk = 10000; segj = 10000; segk = 10000; suff = ".tbl";
       printf "Enter the number of conformers: "
       getline nconf <"-"
       printf "Enter non-loop output prefix: "
       getline onlp <"-"
       printf "Enter loop output prefix: "
       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 <= nconf; i++ ) {
          nloop[i] = onlp sprintf("%s",i) suff;
          loop[i] = olp sprintf("%s",i) suff;
          }
       }

{
        for (i=1; i <= NF; i++ ) {
           if ( $i ~ /[rR][eE][sS][iI]+/ ) {
              if ( test2 == 0) {
                 resj = i + 1;
                 test2++; }
              else {
                 resk = i + 1; }
           }
           if ( $i ~ /[sS][eE][gG][iI]+/ ) {
              if ( test3 == 0) {
                 segj = i + 1;
                 test3++; }
              else {
                 segk = i + 1; }
           }
        }

        if ( resj != 10000 ) {
	   if ( $resj > lownum && $resj < highnum ) {
	      cnt++;
	      test++;
	      test2=0;
	      test3=0;
	      if ( resk == 10000) {
	         for (i=1; i <= nconf; i++ ) {
	            if ( segj != 10000 ) $segj = "C" sprintf("%s",i);
	            store[i,cnt] = $0; }
	         resj = 10000;
	         resk = 10000;
	         segj = 10000;
	      }
	      else {
	         if ( $resk > lownum && $resk < highnum ) { 
	            for (i=1; i <= nconf; i++ ) {
	               if ( segj != 10000 ) $segj = "C" sprintf("%s",i);
	               if ( segk != 10000 ) $segk = "C" sprintf("%s",i);
	               store[i,cnt] = $0; }
	         }
	         else {
	            for (i=1; i <= nconf; i++ ) {
	               if ( segj != 10000 ) $segj = "C" sprintf("%s",i);
	               if ( segk != 10000 ) $segk = "C0";
	               store[i,cnt] = $0; }
	         }
	         resj = 10000;
	         resk = 10000;
	         segj = 10000;
	         segk = 10000;
	      }
	   }
	   else if ( resk != 10000) {
	      if ( $resk > lownum && $resk < highnum ) {
	         cnt++;
	         test++;
	         test2=0;
	         test3=0;
	         for (i=1; i <= nconf; i++ ) {
	            if ( segj != 10000 ) $segj = "C0";
	            if ( segk != 10000 ) $segk = "C" sprintf("%s",i);
	            store[i,cnt] = $0; }
	         resj = 10000;
	         resk = 10000;
	         segj = 10000;
	         segk = 10000;
	      }
	      else {
	         cnt++;
	         test2=0;
	         test3=0;
	         for (i=1; i <= nconf; i++ ) {
	            if ( segj != 10000 ) $segj = "C0";
	            if ( segk != 10000 ) $segk = "C0";
	            store[i,cnt] = $0; }
	         resj = 10000;
	         resk = 10000;
	         segj = 10000;
	         segk = 10000;
	      }
	   }
           else {
	         cnt++;
	         test2=0;
	         test3=0;
	         for (i=1; i <= nconf; i++ ) {
	            if ( segj != 10000 ) $segj = "C0";
	            store[i,cnt] = $0; }
	         resj = 10000;
	         resk = 10000;
	         segj = 10000;
	         }
        }
        else {
	      cnt++;
	      test3=0;
	      for (i=1; i <= nconf; i++ ) {
	         store[i,cnt] = $0; }
	}


	if ( $1 ~ /^$/ ) {
	   if ( test > 0 ) {
	      for (i = 1; i <= nconf; i++ ) {
	         for (k = 1; k <= i; k++ ) {
	            for (j = 1; j <= cnt; j++ ) {
	               print store[k,j] >>loop[i];
	            }
	         }
	      }
	      cnt = 0; 
	      test = 0;
	   }
	   else { 
	      for (i = 1; i <= nconf; i++ ) {
	         for (j = 1; j <= cnt; j++ ) {
	            print store[i,j] >>nloop[i];
	         }
	      } 
	      cnt = 0; 
	      test = 0; 
	   }
        }

}
' $fname