#===============================================
# DVXa
#===============================================
package DVXa;
use Exporter;
@ISA = qw(Exporter);

#公開したいサブルーチン
@EXPORT = qw();

use strict;

use JFile;
use Deps;

#===============================================
# パス（読み込みDB）
# Web関係変数
# CGI の仮想パス
# プログラム名
#===============================================
my $WebRootDir      = "d:\\MyWebs";
my $CGIPath         = Deps::MakePath($WebRootDir, "cgi-bin",   1);
my $ProgramDir      = "d:\\Programs";
my $DVXaDir         = Deps::MakePath($ProgramDir, "DVXa97",   1);
my $NonRelDir       = Deps::MakePath($DVXaDir, "exec",   1);
my $NonRelPath      = Deps::MakePath($NonRelDir, "nonrel", 0);

#===============================================
# 静的メンバー関数
#===============================================
sub ModifyIonOccupancy
{
	my ($pOrbitals, $charge) = @_;
	return $pOrbitals if($charge == 0);
	my $nOrbitals = @$pOrbitals;
	if($charge < 0) {
		for(my $j = 0 ; $j < $nOrbitals ; $j++) {
			my $pOrb = $pOrbitals->[$j];
			my $n  = $pOrb->{'n'};
			my $l  = $pOrb->{'l'};
			my $Ne = $pOrb->{'Ne'};
#print "charge=$charge  n=$n l=$l Ne=$Ne<br>\n";
			my $dNe = 0;
			if($l == 0 and $Ne < 2) {
				$dNe = 2 - $Ne;
			}
			elsif($l == 1 and $Ne < 6) {
				$dNe = 6 - $Ne;
			}
			elsif($l == 2 and $Ne < 10) {
				$dNe = 10 - $Ne;
			}
			elsif($l == 3 and $Ne < 14) {
				$dNe = 14 - $Ne;
			}
			if(abs($charge) >= $dNe) {
				$pOrb->{'Ne'} += $dNe;
				$charge += $dNe;
			}
			else {
				$pOrb->{'Ne'} += $charge;
				$charge = 0.0;
			}
			return $pOrb if($charge == 0);
		}
	}
	else {
		for(my $j = $nOrbitals-1 ; $j >= 0 ; $j--) {
			my $pOrb = $pOrbitals->[$j];
			my $n = $pOrb->{'n'};
			my $l = $pOrb->{'l'};
			my $Ne = $pOrb->{'Ne'};
#print "charge=$charge  n=$n l=$l Ne=$Ne<br>\n";
			next if($Ne == 0.0);
			if($charge >= $Ne) {
				$charge -= $Ne;
				$pOrb->{'Ne'} = 0.0;
			}
			else {
				$pOrb->{'Ne'} -= $charge;
				$charge = 0.0;
			}
			return $pOrb if($charge == 0);
		}
	}
}

#===============================================
# 変数取得関数
#===============================================
sub NonRelDir {
	my $this = shift;
	return $this->{'NonRelDir'} if($this->{'NonRelDir'});
	return $this->{'NonRelDir'} = $NonRelDir;
}
sub SetNonRelDir { 
	my($this, $d) = @_; 
	$this->{'NonRelDir'} = $d;
	$this->SetNonRelFile();
	return $d;
}
sub SetNonRelFile {
	my ($this) = @_;
	my $file = "nonrel";
	$this->{'NonRelFile'} = $file;
	$NonRelDir = $this->NonRelDir();
	$this->{'NonRelPath'} 
		= $NonRelPath = Deps::MakePath($NonRelDir, $file, 0);
	return $this->{'NonRelPath'};
}
sub NonRelPath
{
	my ($this) = @_;
	return $this->{'NonRelPath'};
}
sub FileType    { return shift->{'FileType'}; }
sub FileName    { return shift->{'FileName'}; }
sub SetFileName { my ($this,$f)=@_; return $this->{'FileName'} = $f; }
sub SetSampleName
{
	my ($this, $name) = @_;
	return $this->{'SampleName'} = $name;
}

sub SampleName
{
	my ($this) = @_;
	return $this->{'SampleName'};
}

sub ClearAll    { my $this=shift; undef $this->{'DataArray'}; }
sub DataArray   { return shift->{'DataArray'}; }
sub SetDataArray
{ 
	my ($this, $DataArray) = @_;
	return $this->{'DataArray'} = $DataArray;
}

#===============================================
# コンストラクタ、デストラクタ
#===============================================
BEGIN {
}

sub new
{
	my ($module) = @_;
	my $this = {};
	bless $this;
	return $this;
}

sub DESTROY
{
	my $this = shift;
}

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

sub CheckFileType
{
	my ($path) = @_;
	my ($drive, $dir, $filename, $ext, $lastdir, $filebody)
		= Deps::SplitFilePath($path);
#print "Path: $path\n";
	if($filename =~ /^[a-zA-Z]07$/) {
		my $infile = new JFile;
		my $ret = $infile->Open($path, "r");
		return undef unless($ret);
		my $IsGPGL = 1;
		for(my $i = 0 ; $i < 10 ; $i++) {
			my $line = $infile->ReadLine();
			last unless(defined $line);
			Utils::DelSpace($line);
			next if($line =~ /^[DHMQSPJLBIX]/);
			$IsGPGL = 0;
			last;
		}
		$infile->Close();
		return "DVXa GPGL File" if($IsGPGL);
	}

	if($ext =~ /^F05$/i) {
		return "DVXa Input File";
	}
	elsif($ext =~ /^F01$/i) {
		return "DVXa raw Input File";
	}
	elsif($ext =~ /^F03$/i) {
		return "DVXa Madelung potential File";
	}
	return undef;
}

sub Read
{
	my ($this, $filename) = @_;
	$this->ClearAll();
	my $FileType = $this->{'FileType'} = DVXa::CheckFileType($filename);
	$this->SetFileName($filename);

	if($FileType eq "DVXa GPGL File") {
		return 1;
	}
	return undef
}

sub ReadOrbitals
{
	my ($this, $atomname) = @_;
	my $HartreeToeV = Sci::HartreeToeV();
print "HartreeToeV: $HartreeToeV<br>\n";
	my $NonRelPath = $this->NonRelPath();
#print "NonRelPath: $NonRelPath<br>\n";
	my $in = new JFile($NonRelPath, "r");
	if(!$in) {
#print "Can not read [$NonRelPath]<br>\n";
		return undef;
	}

	my $nOrbitals = 0;
	my $AtomicNumber = 0;
	my @Orbitals;
	while(!$in->eof()) {
		my $line = $in->ReadLine();
#print "line: $line<br>\n";
		my ($head) = ($line =~ /^\s*(\w+)\W/);
#print "head: $head<br>\n";
		if(uc $head eq uc $atomname) {
#print "head: $head<br>\n";
			$line = $in->ReadLine();
			my ($nn, $nMesh, $no) 
				= ($line =~ /^\s*(\d+)\s+(\d+)\s+(\d+)/);
			$nOrbitals = $no;
#print "nOrbitals: $nOrbitals<br>\n";
			$line = $in->ReadLine();
#print "line: $line<br>\n";
			($AtomicNumber) = ($line =~ /^\s*(\w+)\W/);
#print "AtomicNumber: $AtomicNumber<br>\n";
			for(my $i = 0 ; $i < $nOrbitals ; $i++) {
				$line = $in->ReadLine();
				my ($n, $l, $m, $energy, $Ne)
					= Utils::Split("\\s+", $line);
#print "nlm e ne=$n $l $m, $energy, $Ne<br>\n";
				my %o;
				$o{'n'}      = $n;
				$o{'l'}      = $l;
				$o{'Energy'} = $energy * $HartreeToeV; #eV
				$o{'Ne'}     = $Ne;
				push(@Orbitals, \%o);
			}
			last;
		}
	}

	$in->Close();
	return ($nOrbitals, $AtomicNumber, @Orbitals);
}

1;