#!/usr/bin/perl
# Write a single output file with
# Bond_length Delocalization_range EDR
# from each calculation here
use strict;

my $ELowSoFar = undef; # The lowest energy found so far
my $FileLowSoFar = ''; # The file containing the lowest energy so far
my %FILE2SCF; # $FILE2SCF{"FILENAME"} = Energy 
foreach my $file (<*log>){ # Loop over all of the files
        my $E=`grep "SCF Done" $file|awk "{print \\\$5}"`; chomp($E);# Find the energy in this file
        # Check if the energy in this file is LOWER than the lowest energy so far
        if (!defined $ELowSoFar || $ELowSoFar>$E){
	  # If it is, then it is the NEW lowest energy so far
	  $ELowSoFar = $E;
	  # and the file containing is the new FileLowSoFar
	  $FileLowSoFar = $file;
        };
	# store the energy of the file for later use
	$FILE2SCF{$file} = $E;
        print "File $file has energy $E and the lowest energy so far is $ELowSoFar\n";
}
print "The lowest total energy was $ELowSoFar\n";
print "This was in file $FileLowSoFar\n"; 

# Now calculate Delocalization_range for each files
my $minimalvalue = $FILE2SCF{$FileLowSoFar};
for my $file (sort keys %FILE2SCF){
  my $currentvalue = $FILE2SCF{$file};
  print "$file: Energy Delocalization Range=". ($currentvalue-$minimalvalue)."\n";
}