#!/usr/bin/perl




#---------------------------------------------------------------------------------------------


$eyeFile = $ARGV[0];
@supercellEdge = (0, 0 ,0);
@cellsPerSupercell = (10, 10, 16);


open (READIT, $eyeFile) || die("** Can't read file! ** \nScript use: perl ab_split.pl [input].cfg\n");
@eyeIn = <READIT>;
close (READIT);


print "\nDone reading in file $eyeFile \n";

print "\nEnter the number of unit cells in each direction (default @cellsPerSupercell): ";

$userInput = <STDIN>;
chomp($userInput);
if ($userInput ne "") {
	@cellsPerSupercell = split(" ",$userInput);
}

if ($#cellsPerSupercell != 2) {exit;}


$i=0;
foreach (@eyeIn) {
	chomp();
	if (/Number of particles \=/) {
		$totalAtoms = trim($');
	}

	if (/H0\(1,1\) = /) {
		$supercellEdge[0] = trim($');		
	}
	
	if (/H0\(2,2\) = /) {
		$supercellEdge[1] = trim($');		
	}

	if (/H0\(3,3\) = /) {
		$supercellEdge[2] = trim($');		
	}

	if (!/^\w/) {
		push(@atomIn, $eyeIn[$i]);
	}

	$i++;
	
}

$i=0;
foreach (@supercellEdge) {
	chop; chop;
	print "Direction $i has $supercellEdge[$i] A supercell and $cellsPerSupercell[$i] unit cells of ";
	$unitCellEdge[$i] = $supercellEdge[$i]/$cellsPerSupercell[$i];
	print "$unitCellEdge[$i] A.\n";
	$i++;
}

print "I found $totalAtoms atoms. Folding into a single cell now...\n";

$i=0;
$j=0;
$k=0;
foreach (@atomIn) {
	my @atomLine = split(/\s+/, $atomIn[$i]);

	for ($j = 0; $j < 3; $j++) {
		$atomLine[3+$j] = sprintf("%.5f",(mod($atomLine[3+$j]*$cellsPerSupercell[$j],1)));
	}

	$atomOut[$i] = join(" ",@atomLine);
	$i++;
}

print "Done! Creating new eye file...\n";


$i=0;
foreach (@eyeIn) {

	if (/H0\(1,1\) = /) {
		push(@eyeOut,"H0(1,1) =  $unitCellEdge[0] A");
	} elsif (/H0\(2,2\) = /) {
		push(@eyeOut,"H0(2,2) =  $unitCellEdge[1] A");
	} elsif (/H0\(3,3\) = /) {
		push(@eyeOut,"H0(3,3) =  $unitCellEdge[2] A");
	} elsif (/basic/) {
		push(@eyeOut,"A = 1000 Angstrom (basic length-scale)");
	} elsif (!/^\w/) {
		push(@eyeOut, $atomOut[$i-17]); #note the cfg preamble should be 17 lines
	} else {
		push(@eyeOut, $eyeIn[$i]);
	}
	$i++;
	
}

$eyeFile =~ s/\.cfg/\_fold\.cfg/;
print "\nDone! Writing output to $eyeFile. Check it out with:\n\n atomeye $eyeFile \n\n";
print "Or clear out duplicates with:\n\n rmc-removeduplicates $eyeFile \n\n";
open (WRITEXYZ, ">$eyeFile") || die("** Can't read file! ** \nScript use: perl ab_split.pl [output].cfg\n");


print WRITEXYZ join("\n",@eyeOut);


close (WRITEXYZ);

print "All finished!\n\n";

sub mod { return $_[0] - int ($_[0] / $_[1]) * $_[1]; };


sub trim($)
{
	my $foo = shift;
	$foo =~ s/^\s+//;
	$foo =~ s/\s+$//;
	return $foo;
}