#!/usr/bin/perl
# c13no_unfold
#
#
# syntax: peak_duplicate_dimer input_file > output_file

# loop through input_file line by line
while (<>){

# split line into fields, store in array of $fld variables
    @fld = split;        #delimits by whitespace

	#print  "$fld[10] $fld[11]   \n";   
 
# identify and print header lines without change
		if(/#/){
			print "$_";
			next;
			}

		if($fld[0] > 0){
			#print "$fld[0] \n";
			$peak_num = $fld[0] + 10000;
			#print "$peak_num \n"; 
			}

# select peaks based on combination of 13C and 1H shift
		if($fld[10] < 2500 && $fld[10] > 0 && $fld[11] > 2500 && $fld[11] > 0){
			#print  "$fld[10] $fld[11] $fld[12]  \n";   
			$atom_number1 = $fld[10] + 3000;
			$atom_number2 = $fld[11] - 3000;
			$atom_number3 = $fld[12] + 3000;
			#print "$atom_number1 $atom_number2 $atom_number3\n";
			}
			elsif($fld[10] < 2500 && $fld[10] > 0 && $fld[11] < 2500 && $fld[11] > 0){
			$atom_number1 = $fld[10] + 3000;
                        $atom_number2 = $fld[11] + 3000;
                        $atom_number3 = $fld[12] + 3000;
                        #print "$atom_number1 $atom_number2 $atom_number3\n";
			}
			elsif($fld[10] < 2500 && $fld[10] > 0 && $fld[11] ==  0){
			$atom_number1 = $fld[10] + 3000;
                        $atom_number2 = $fld[11];
                        $atom_number3 = $fld[12] + 3000;
                        #print "$atom_number1 $atom_number2 $atom_number3\n";
			}
			else{
			$atom_number1 = $fld[10];
                        $atom_number2 = $fld[11];
                        $atom_number3 = $fld[12];
                        #print "$atom_number1 $atom_number2 $atom_number3\n";
			}
		
# write out each peak with correct 13C shift
		$~ = "PEAKS";
  		write;
	}

#define format for output
format PEAKS =
@>>>> @##.### @##.### @##.### @ @         @>>>>>>>>>  @>>>>>>> @   @ @>>> @>>> @>>> 0
$peak_num, $fld[1], $fld[2], $fld[3], $fld[4], $fld[5], $fld[6], $fld[7], $fld[8], $fld[9], $atom_number1, $atom_number2, $atom_number3
.