#!/usr/bin/perl
# c13no_unfold
#
#
# syntax: dimer_peak_reset 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;
		}


# select peaks based on combination of 13C and 1H shift
		if($fld[10] > 593 && $fld[11] < 565){
			#print  "$fld[10] $fld[11]   \n";   
			$atom_number = $fld[11] - $fld[11];
			#print "$atom_number\n";
			}
			elsif($fld[10] < 565 && $fld[11] > 593){
			#print  "$fld[10] $fld[11]   \n";   
			$atom_number = $fld[11] - $fld[11];
			#print "$atom_number\n";
			}	
			else{
			$atom_number = $fld[11];
			#print "$atom_number\n";
		}
		
		
# write out each peak with correct 13C shift
		$~ = "PEAKS";
  		write;
	}

#define format for output
format PEAKS =
@>>> @##.### @##.### @##.### @ @         @>>>>>>>>>  @>>>>>>> @   @ @>>> @>>> @>>> 0
$fld[0], $fld[1], $fld[2], $fld[3], $fld[4], $fld[5], $fld[6], $fld[7], $fld[8], $fld[9], $fld[10], $atom_number, $fld[12]
.