package MOLDA;
use Exporter;
@ISA = qw(Exporter);

#公開したいサブルーチン
@EXPORT = qw();

use strict;
use File::Basename;

use Utils;
use GraphData;
use Sci::Science;
use Sci::MolecularOrbital;
use MyTk::GraphFrameArray;

use Crystal::Molecule;
use Crystal::AtomType;
use Crystal::AtomSite;
use Crystal::XCrySDen;
use Crystal::CIF;

#============================================================
#　変数等取得、再定義関数
#============================================================
sub ClearAll      { my $this=shift; undef $this->{'FileType'}; undef $this->{'DataArray'}; }
sub FileType      { return shift->{'FileType'}; }
sub FileName      { return shift->{'FileName'}; }
sub SetFileName   { my ($this,$f)=@_; return $this->{'FileName'} = $f; }
#sub DataArray     { return shift->{'DataArray'}; }
#sub SetDataArray  { my ($this, $da) = @_; return $this->{'DataArray'} = $da; }
sub SetSampleName { my ($this,$n)=@_; return $this->{'SampleName'} = $n; }
sub SampleName    { return shift->{'SampleName'}; }

#============================================================
#　継承クラスで定義しなおす関数
#============================================================
sub CheckFileType
{
	my ($path) = @_;
#print "Gaussian::CheckFileType\n";
	my ($drive, $dir, $filename, $ext, $lastdir, $filebody) = Deps::SplitFilePath($path);
	if($filename =~ /\.mld$/i) {
		return "MOLDA input file";
	}
	return undef;
}

sub Read
{
	my ($this, $filename) = @_;
	$this->ClearAll();
	my $FileType = $this->{FileType} = MOPAC::CheckFileType($filename);
	$this->SetFileName($filename);
#print "aFileType: $FileType\n";
	if($FileType =~ /^MOPAC.*Output/i) {
		my $MO = $this->ReadMLDFile($filename);
		return $MO;
	}
}

#============================================================
#　コンストラクタ、デストラクタ
#============================================================
sub new
{
	my ($module) = @_;
	my $this = {};
	bless $this;
	return $this;
}

sub DESTROY { my $this = shift; }

#============================================================
#　ファイル読み込み関数
#============================================================
#============================================================
sub SaveMldFileFromMolecule
{
	my ($this, $path, $mol, $IsPrint) = @_;

	my $out = new JFile;
	$out->Open($path, "w") or return undef;

print "Molecule: ", $mol->Title(), "\n" if($IsPrint);
	$out->print("\"", $mol->Title(), "\"\n");
	$out->print($mol->nZMatrix(), "\n");

	my $nSite = $mol->nAtomSite();
	for(my $i = 0 ; $i < $nSite ; $i++) {
		my $site = $mol->GetCAtomSite($i);
		my $atomname = $site->AtomNameOnly();
		my ($AtmNum, $name, $charge) = AtomType::GetAtomInformation($atomname);
		my ($x, $y, $z) = $site->Position();
		$out->printf("%g,%g,%g,%d\n", $x, $y, $z, $AtmNum);
printf("%g,%g,%g,%d\n", $x, $y, $z, $AtmNum) if($IsPrint);
	}
	$out->printf("%d\n", $mol->nZMatrix()-1);
	for(my $i = 1 ; $i < $mol->nZMatrix() ; $i++) {
		my $Z = $mol->ZMatrix($i);
		$out->printf("%d,%d,%d\n", $Z->{iAtom2}, $i+1, 1);
	}

	$out->Close();
	return 1;
}

sub ReadMldFile
{
	my ($this, $path, $TranslateToCenter, $IsPrint) = @_;

	my $mol = new Molecule;

	my $in  = new JFile;
	if(!$in->Open($path,  "r")) {
		return undef;
	}

	my $line = $in->ReadLine(1);
	Utils::DelQuote($line);
	$mol->SetTitle($line);
print "Title: $line\n" if($IsPrint);

	my $nAtoms = $in->ReadLine(1);
	my %iAtom;
	for(my $i = 0 ; $i < $nAtoms ; $i++) {
		my $line = $in->ReadLine(1);
		last if($line eq '');
		my ($x, $y, $z, $atomnum) = Utils::Split("\\s*,\\s*", $line);
		my $atomname = AtomType::GetAtomName($atomnum);
		$iAtom{$atomname}++;
		my $label = $atomname . $iAtom{$atomname};
		$mol->AddAtomSite($label, $atomname, $x, $y, $z, 1.0);
print "$label: $atomname ($x, $y, $z)\n" if($IsPrint);
	}
	$in->Close();

	return $mol;
}

#============================================================
#　一般関数
#============================================================

1;