#!/usr/bin/perl

# This is a ripoff of rmc_to_atomeye from the rmc package, works on version 3 cfg files.
# Not totally sure if it is compatible with non-90degree cell angles. someone should test it!


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


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


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


print "\nDone reading in file $cfgFile \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;
$numTypes=0;
$totalAtomsInArray=0;
$foundVectors = 0;

foreach (@cfgIn) {
	chomp();

	if (/molecules \(of all types\)/) {
		$totalAtomsClaimed = trim($`);
		print "This file claims there are $totalAtomsClaimed total atoms\n";
	}

	if (/molecules of type/) {
		$numAtoms[$numTypes] = trim($`);
		print "$numAtoms[$numTypes] of type $numTypes\n";
		$numTypes++;
		
	}

	if (/Defining vectors are/) {
		$foundVectors = $i;		
	}

	if (($foundVectors > 0) && (($i == $foundVectors+1) || ($i == $foundVectors+2) || ($i == $foundVectors+3))) {
		$HLine = trim($_);
print "line is $Hline \n";
		@HValues = split(/\s+/,$HLine);
print "values are @HValues \n";
		for ($j=0; $j < 3; $j++) {
			push(@H0matrix, $HValues[$j]);
		}
print "matrix is @H0matrix\n";
	}

	if ((!/^   /) && ($i > 20) && (/\./)) {
		$atomLine = trim($_);
		@atomLineArray = split(/\s+/,$atomLine);
		for ($j=0; $j < 3; $j++) {
			$atomIn[$totalAtomsInArray][$j] = @atomLineArray[$j];
		}
		$totalAtomsInArray++;
	}
	$i++;

	
}

if ($totalAtomsClaimed ==  $totalAtomsInArray) {
	print "Total number of atoms is $totalAtomsInArray\n\n";
} else {
	print "Mismatch in number of atoms claimed versus found!!\n";
	exit;
}

$datFile = $cfgFile;
$datFile =~ s/\.cfg/\.dat/;
open (READTYPES, $datFile) || print "I don't see a RMC .dat file with atom type info...\n";
@datIn = <READTYPES>;
close (READTYPES);

foreach (@datIn) {
	chomp();

	if (/^ATOMS :: /) {
		$datAtomNames = trim($');
		@atomSymbol = split(/\s+/,$datAtomNames);
		$foundAtomNames = 1;
		print "Nice job! Found the atom types in $datFile : @atomSymbol \n";
		print "Do you want to use these names? ([enter] / n): ";
		$userInput = <STDIN>;
		chomp($userInput);
		if ($userInput eq "n") {
			$foundAtomNames = 0;
		}
	}
}
	

if ($foundAtomNames != 1) {
	for ($i = 0; $i<$numTypes; $i++) {
		print "\nEnter the symbol for atom type $i: ";

		$userInput = <STDIN>;
		chomp($userInput);
		if ($userInput ne "") {
			$atomSymbol[$i] = $userInput;
		} else {
			exit;
		}
	}
}

for ($i=0; $i<$totalAtomsInArray; $i++) {
	for ($j=0; $j<3; $j++) {
		$atomOut[$i][$j] = sprintf("%.8f",$atomIn[$i][$j]*0.5 + 0.5);
	}
}

for ($i=0; $i<9; $i++) {
		$H0matrix[$i] = $H0matrix[$i]*2;
}



push(@eyeOut, "Number of particles = $totalAtomsInArray");
push(@eyeOut, "A = 1.0 Angstrom (basic length-scale)");

push(@eyeOut, "H0(1,1) = $H0matrix[0] A");
push(@eyeOut, "H0(1,2) = $H0matrix[1] A");
push(@eyeOut, "H0(1,3) = $H0matrix[2] A");
push(@eyeOut, "H0(2,1) = $H0matrix[3] A");
push(@eyeOut, "H0(2,2) = $H0matrix[4] A");
push(@eyeOut, "H0(2,3) = $H0matrix[5] A");
push(@eyeOut, "H0(3,1) = $H0matrix[6] A");
push(@eyeOut, "H0(3,2) = $H0matrix[7] A");
push(@eyeOut, "H0(3,3) = $H0matrix[8] A");

push(@eyeOut, "eta(1,1) = 0");
push(@eyeOut, "eta(1,2) = 0");
push(@eyeOut, "eta(1,3) = 0");
push(@eyeOut, "eta(2,2) = 0");
push(@eyeOut, "eta(2,3) = 0");
push(@eyeOut, "eta(3,3) = 0");

$currentAtom=0;
for ($i = 0; $i<$numTypes; $i++) {
	for ($j=0; $j<$numAtoms[$i]; $j++) {
		push(@eyeOut, "  0.000 $atomSymbol[$i] $atomOut[$currentAtom][0] $atomOut[$currentAtom][1] $atomOut[$currentAtom][2] 0 0 0");
		$currentAtom++;
	}
}



$cfgFile =~ s/\.cfg/\_eye\.cfg/;
print "\nDone! Writing output to $cfgFile, examine with\n\natomeye $cfgFile\n\n";
open (WRITEXYZ, ">$cfgFile") || die("** Can't read file! ** \nScript use: perl ab_split.pl [output].cfg\n");


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


close (WRITEXYZ);


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


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