#===============================================
# TkAtom
#===============================================
package TkAtom;
use clib::TkFittingCommon;
@ISA = qw(TkFittingCommon);

use strict;

use Utils;
use IniFile;
use CSV;
use MultiColumnData;
use Tk;
use MyTk::GraphFrameArray;

use Sci qw($pi $kB $R $NA $c $e $e0 $u0 $me $mp $mn $h $hbar);
use Crystal::AtomType;

my @Orbitals = qw(1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 5f 6s 6p 6d 6f);

#============================================================
#　変数等取得関数
#============================================================

#============================================================
#　コンストラクタ、デストラクタ
#============================================================
#呼び出されることはない
sub new
{
	my ($module, $app) = @_;
	my $this = {};
	bless $this;

	return $this;
}

sub DESTROY
{
	my $this = shift;
	$this->SUPER::DESTROY(@_);
}

#============================================================
#　継承クラスで定義しなおす関数
#============================================================
sub InsertToolBar
{
	my ($this, $frame) = @_;
}

sub CreateLeftFrame
{
	my ($this, $ConfigSide, @args) = @_;
#	return $this->SUPER::CreateLeftFrame();
	return undef;
}

sub CreateSelectFilePane
{
	my ($this) = @_;
#	return $this->SUPER::CreateSelectFilePane();
	return undef;
}

sub CreateFileContentPane
{
	return undef;
}

sub CreateWidgets
{
	my ($this, $DoSuperOnly) = @_;
	$DoSuperOnly = 0 if(!defined $DoSuperOnly);

	my $App     = $this->App();
	my $args    = $App->Args();
	my $mw      = $this->mw();
	my $Program = "Atom2007";

	my $ini = $this->{ini}      = new IniFile;
	$this->{DataFile} = new MultiColumnData;

	$this->{IonName}             = 'H';
	$this->{CoordinationNumber}  = 6;
	$this->{AtomicNumber}        = 0;
	$this->{AtomJName}           = '';
	$this->{AtomName}            = '';
	$this->{AtomMass}            = 0;
	$this->{IonCharge}           = 0;
	$this->{AtomicRadius}        = 0;
	$this->{IonRadius1}          = 0;
	$this->{IonRadius2}          = 0;
	$this->{IonizationPotential} = 0;
	$this->{ElectronAffinity}    = 0;

	$this->SUPER::CreateWidgets();
	return if($DoSuperOnly);

	$mw->SetTitle("$Program / TkPlot");
	$this->App()->SetProgram("$Program / TkPlot");

#===================================================
# ペインを作製
#===================================================
	my $EntryWidth =  12;

	my $Frame = $mw->MyFrame()->pack(-anchor => 'nw');
	$this->{IonNameEntry}      = $this->MakeLabelEntry($Frame, "Ion",          "Ion:",  \$this->{IonName},      "%s", $EntryWidth,   "", 0, 0, "normal");
	$this->{AtomicNumberEntry} = $this->MakeLabelEntry($Frame, "AtomicNumber",  "An:",  \$this->{AtomicNumber}, "%d", $EntryWidth,   "", 0, 1, "normal");
	$this->{CoordinationNumberEntry}
					   = $this->MakeLabelEntry($Frame, "CoordinationNumber", "Cn:",  \$this->{CoordinationNumber}, "%d", $EntryWidth,   "", 0, 2, "normal");

#	$this->{AtomJNameEntry}    = $this->MakeLabelEntry($Frame, "AtomJName",   "JName:", \$this->{AtomJName},    "%s", $EntryWidth,   "", 1, 0, "normal");
#	$this->{AtomJNameEntry}->configure(-font => ["MS UI Cothic", 12, "normal"]);
#	$this->{AtomJNameEntry}->configure(-font => ["Terminal", 12, "normal"]);
	$this->{AtomNameEntry}     = $this->MakeLabelEntry($Frame, "AtomName",    "Atom:",  \$this->{AtomName},     "%s", $EntryWidth,   "", 1, 0, "normal");
	$this->{AtomMassEntry}     = $this->MakeLabelEntry($Frame, "AtomMass",       "M:",  \$this->{AtomMass},     "%f", $EntryWidth,   "", 1, 1, "normal");
	$this->{IonChargeEntry}    = $this->MakeLabelEntry($Frame, "IonCharge",      "Z:",  \$this->{IonCharge},    "%s", $EntryWidth,   "", 1, 2, "normal");

	$this->{AtomicRadiusEntry} = $this->MakeLabelEntry($Frame, "AtomicRadius", "R(atom):", \$this->{AtomicRadius}, "%f", $EntryWidth, "nm", 2, 0, "normal");
	$this->{IonRadius1Entry}   = $this->MakeLabelEntry($Frame, "IonRadius",     "R(ion):", \$this->{IonRadius1},  "%f", $EntryWidth, "nm", 2, 1, "normal");
	$this->{IonRadius2Entry}   = $this->MakeLabelEntry($Frame, "IonRadius",     "R(ion):", \$this->{IonRadius2},  "%s", $EntryWidth, "pm", 2, 2, "normal");

	$this->{IonizationPotentialEntry}
							   = $this->MakeLabelEntry($Frame, "IonizationPotential", "I:", \$this->{IonizationPotential}, "%f", $EntryWidth, "eV", 3, 0, "normal");
	$this->{ElectronAffinityEntry}
							   = $this->MakeLabelEntry($Frame, "ElectronAffinity",    "A:", \$this->{ElectronAffinity},    "%f", $EntryWidth, "eV", 3, 1, "normal");

	$Frame = $mw->MyFrame()->pack(-anchor => 'nw');
	my $nc = 10;
	for(my $i = 0 ; $i < @Orbitals ; $i++) {
		my $line = int($i / $nc);
		my $ci   = $i % $nc;
		my $Frame = $this->MakeLabelEntry($Frame, "Orbital$Orbitals[$i]", "$Orbitals[$i]:", 
						$ini->pVariable("Orbital$Orbitals[$i]", 0), "%s", 3, "", $line, $ci);
		$this->{"Orbital$Orbitals[$i]Entry"} = $Frame->{Entry};
	}

	$this->UpdateParameters();

	$Frame = $mw->MyFrame()->pack(-anchor => 'nw', -fill => 'x');
	$this->{CalSTOButton} = $Frame->MyButton(
			-text => '&STO',
			-takefocus => 1,
			-command => sub { $this->ButtonPressed('RButtonDown', 'CalSTO'); },
		)->pack(-side => 'left');

#ツールバーのOpenボタンをファイル読み込みにバインドする
	$mw->{OpenButton}->configure(
			-command  => sub { $this->ChooseFile($this->{SampleCSVEntry}); },
		) if($mw->{OpenButton});
}

sub Initialize
{
	my ($this, $InitializeParameterFile, $InitializeData) = @_;

	$this->{DataFile} = new MultiColumnData;
	if($InitializeParameterFile) {
		$this->{ini}->{SampleCSVFile}    = '';
	}
	if($InitializeData) {
		$this->{pCalX}  = undef;
		$this->{pCalY1} = undef;
		$this->{pCalY2} = undef;
	}
}

sub UpdateParameters
{
	my ($this) = @_;

	if($this->{IonNameEntry}) {
		my $IonName = $this->{IonName};
		if(!$IonName) {
			$this->{IonName} = AtomType::GetAtomName($this->{AtomicNumber});
		}
		my $CN      = $this->{CoordinationNumberEntry};
		my ($AtomicNumber, $AtomName, $IonCharge) = AtomType::GetAtomInformation($IonName);
		$IonCharge = AtomType::ChargeToVal($IonCharge);
		my $IonRadius = AtomType::GetCationRadius($AtomName, $IonCharge, 0);
		my ($filepath, $AtomJName, $AtomEName, $AtomicMass, $FoundYear, $AtomicRadius,
			$MeltingPoint, $BoilingPoint, $Density, $HeatCapacity, $IonizationPotential, $ElectronAffinity)
					= AtomType::GetIonInfFromPeriodicTable2($AtomicNumber);
		my @radius = AtomType::GetIonRadius2($AtomName, $IonCharge, $this->{CoordinationNumber});
		my ($AtmNum, $JName, $EName, $NameOrigin) = AtomType::GetIonInfFromPeriodicTable1($AtomName);
		my ($pShellName, $pn) = AtomType::GetElectronicConfiguraton($AtomicNumber - $IonCharge);
		if(defined $pn) {
			my $nArray = @$pn;
			for(my $i = 0 ; $i < $nArray ; $i++) {
				my $name = $pShellName->[$i];
				my $n    = $pn->[$i];
#print "name=$name, ", $this->{"Orbital${name}Entry"}, "\n";
				$n = 0 if(!defined $n or $n eq '');
				$this->{"Orbital${name}Entry"}->SetText($n) if($this->{"Orbital${name}Entry"});
			}
		}

		$this->{AtomicNumber}        = $AtomicNumber;
		$this->{AtomJName}           = $AtomJName;
		$this->{AtomName}            = $AtomName;
		$this->{IonCharge}           = $IonCharge;
		$this->{AtomMass}            = $AtomicMass;
		$this->{IonizationPotential} = $IonizationPotential;
		$this->{IonizationPotential} = 0.0 if(!defined $this->{IonizationPotential} or $this->{IonizationPotential} eq '');
		$this->{ElectronAffinity}    = $ElectronAffinity;
		$this->{ElectronAffinity} = 0.0 if(!defined $this->{ElectronAffinity} or $this->{ElectronAffinity} eq '');
		$this->{IonRadius1}          = $IonRadius;
		$this->{IonRadius1} = 0.0 if(!defined $this->{IonRadius1} or $this->{IonRadius1} eq '');
		my $s = '';
		for(my $i = 0 ; $i < @radius ; $i++) {
			$s .= "$radius[$i], ";
		}
		$this->{IonRadius2}          = $s;
		$this->{AtomicRadius}        = $AtomicRadius;
		$this->{AtomicRadius} = 0.0 if(!defined $this->{AtomicRadius} or $this->{AtomicRadius} eq '');
	}

	if($this->{pEntryArray}) {
		for(my $i = 0 ; $i < @{$this->{pEntryArray}} ; $i++) {
			$this->{pEntryArray}->[$i]->Update();
		}
	}
}

sub EntryFocusedIn {
	my ($this, $obj, $event, $type) = @_;
#print "obj=$obj this=$this event=$event type: $type\n";

	$this->{PrevEntry} = $obj->GetText();
}

sub EntryFocusedOut {
	my ($this, $obj, $event, $type) = @_;
#print "obj=$obj this=$this event=$event type: $type\n";

	my $newentry = $obj->GetText();
	return if(defined $newentry and defined $this->{PrevEntry} and $newentry eq $this->{PrevEntry});

	if($event eq 'FocusOut') {
		if($type eq 'AtomicNumber') {
			$this->{IonName} = AtomType::GetAtomName($this->{AtomicNumber});
		}
		if($type eq 'AtomMass') {
			for(my $i = 1 ; $i < 120 ; $i++) {
				my ($filepath, $AtomJName, $AtomEName,
					$AtomicMass, $FoundYear, $AtomicRadius,
					$MeltingPoint, $BoilingPoint, $Density,
					$HeatCapacity, $IonizationPotential, $ElectronAffinity) = AtomType::GetIonInfFromPeriodicTable2($i);
#print "i=$i  M=$AtomicMass ($this->{AtomMass})\n";
				last if(!$AtomicMass);
				if($AtomicMass > $this->{AtomMass} - 0.5) {
					$this->{IonName} = AtomType::GetAtomName($i);
					last;
				}
			}
		}
	}
	$this->UpdateParameters();
}

sub SelChangeListBox
{
	my ($this, $type, $lb) = @_;
#print "this:$this  lb=$lb\n";
	my $s = $lb->GetText();
	if($type eq 'X' or $type eq 'Y1') {
	}
	$this->AssignGraphData();
	$this->Draw();
}

sub ButtonPressed
{
	my ($this, $event, $type) = @_;
	my $App = $this->App();
#print "this=$this\n";
	if($type eq 'CalSTO') {
		$this->CalSTO();
	}
	elsif($type eq 'SaveParam') {
		$this->SaveParameterFile($this->{ini}->{ParameterFile});
		return;
	}
	elsif($type eq 'EditParam') {
		my $Editor  = $this->App()->{EditorPath};
		my $File = $this->{ini}->{ParameterFile};
		my $command = "$Editor $File";
		system($command);
		return;
	}
	elsif($type eq 'EditSampleCSV') {
		my $Editor  = $this->App()->{EditorPath};
		my $File = $this->{ini}->{SampleCSVFile};
		my $command = "$Editor $File";
		system($command);
		return;
	}
	elsif($type eq 'EditSubstrateCSV') {
		my $Editor  = $this->App()->{EditorPath};
		my $File = $this->{ini}->{SubstrateCSVFile};
		my $command = "$Editor $File";
		system($command);
		return;
	}
}

#===================================================
# データ処理
#===================================================

sub CalSTO
{
	my ($this, $ResetViewRange) = @_;
	$ResetViewRange = 1 if(!defined $ResetViewRange);

	my $App     = $this->App();
	my $IonName = $this->{IonName};
	my ($AtomicNumber, $AtomName, $Charge) = AtomType::GetAtomInformation($IonName);
	$Charge = AtomType::ChargeToVal($Charge);

$App->print("\nCalculate STO parameters\n");
$App->print("  Ion Name     : $IonName\n");
$App->print("  Atom Name    : $AtomName\n");
$App->print("  Charge       : $Charge\n");
$App->print("  Atomic Number: $AtomicNumber\n");

	my %n;
	for(my $i = 0 ; $i < @Orbitals ; $i++) {
		$n{$Orbitals[$i]} = $this->{"Orbital$Orbitals[$i]Entry"}->GetText();
	}
	my @ne = ($n{'1s'},                            $n{'2s'}+$n{'2p'},                  $n{'3s'}+$n{'3p'}+$n{'3d'}, 
			  $n{'4s'}+$n{'4p'}+$n{'4d'}+$n{'4f'}, $n{'5s'}+$n{'5p'}+$n{'5d'}+$n{'5f'});
	my $MaxN = 0.0;
	for(my $i = 0 ; $i < @ne ; $i++) {
		if($ne[$i] > 0.0) {
			$MaxN = $i+1;
		}
	}
	my $MaxNm1 = $MaxN - 1;
	my @nStar = (undef, 1, 2, 3, 3.7, 4.0, 4.2);
	my $nStar = $nStar[$MaxN];
$App->print("  Max n: $MaxN\n");
$App->print("  n*   : $nStar\n");

	my $Is_d = 0;
	if($n{"${MaxNm1}d"} > 0.0 and $n{"${MaxNm1}s"} == 0.0) {
		$Is_d = 1;
	}
$App->print("  for d electron?: $Is_d\n");

#(i)  z*=z-sとする。ここでzは核電荷、sは遮蔽定数
#(ii) 電子を(1s)(2s,2p)(3s,3p)(3d)･････という群にわける。
	my @nGroup = ($n{'1s'},          $n{'2s'}+$n{'2p'}, $n{'3s'}+$n{'3p'}, $n{'3d'}, $n{'4s'}+$n{'4p'}, $n{'4d'}+$n{'4f'}, 
				  $n{'5s'}+$n{'5p'}, $n{'5d'}+$n{'5f'});
	my @GroupId = qw(1s 2sp 3sp 3d 4sp 4df 5sp 5df);
	my $nMax = 0;
	for(my $i = 0 ; $i < @nGroup ; $i++) {
		if($nGroup[$i] > 0.0) {
			$nMax = $i;
		}
	}
$App->print("  n(max) for groups: $nMax [$GroupId[$nMax]]\n");

	my $s = 0.0;
#(iii) 考えている電子より主量子数nの大きい電子からのsへの寄与はゼロとする。
#(iv)  考えている電子の属する群の他の電子からはそれぞれ0.35とする。ただし、1s群の場合は0.30とする。
	my $k = 0.35;
	if($nMax == 0) { # 1s群
		$k = 0.30;
	}
	my $ne0 = 0;
	$ne0 = $nGroup[$nMax] - 1.0 if($nGroup[$nMax] >= 1.0);
	$s += $ne0 * $k;
$App->print("    Add contribution of the nMax shell : $s [ne=$ne0, k=$k]\n");

#(v) 考えている電子がsまたはp電子なら、それよりnの一つ小さい電子からは0.85ずつ
#ただし、d電子ならば、それより内側の電子からの寄与はすべて1.00とする。
	if($nMax >= 1 and $nGroup[$nMax-1] > 1.0) {
		if($nMax == 3 or $nMax == 5 or $nMax == 7) { # d群
			$k   = 1.0;
		}
		else {
			$k = 0.85;
		}
		if($MaxNm1 == 1) {
			$ne0 = $n{'1s'};
		}
		elsif($MaxNm1 == 2) {
			$ne0 = $n{'2s'} + $n{'2p'};
		}
		elsif($MaxNm1 == 3) {
			$ne0 = $n{'3s'} + $n{'3p'} + $n{'3d'};
		}
		elsif($MaxNm1 == 4) {
			$ne0 = $n{'4s'} + $n{'4p'} + $n{'4d'};
		}
		elsif($MaxNm1 == 5) {
			$ne0 = $n{'5s'} + $n{'6p'} + $n{'6d'};
		}
		elsif($MaxNm1 == 6) {
			$ne0 = $n{'6s'} + $n{'6p'} + $n{'6d'};
		}
		$s += $ne0 * $k;
	}
$App->print("    Add contribution of the inner shell: $s [ne=$ne0, k=$k]\n");

#もっと内側の電子からは1.00ずつ寄与する。ただし、d電子ならば、それより内側の電子からの寄与はすべて1.00とする。
	$k = 1.0;
	$ne0 = 0.0;
	foreach my $orb (@Orbitals) {
		my ($nn) = ($orb =~ /(\d+)/);
		next if($nn >= $MaxNm1);
		$ne0 += $n{$orb};
	}
	$s += $ne0 * $k;
$App->print("    Add contribution of the cores      : $s [ne=$ne0, k=$k]\n");

	my $zStar = $AtomicNumber - $s;
$App->print("Z    : $AtomicNumber\n");
$App->print("Z*   : $zStar\n");
	
	my $Rmax = $nStar*$nStar / $zStar * Sci::a0() * 1.0e10;
$App->print("Rmax : $Rmax (A)\n");

#	$this->{CalX}  = \@x;
#	$this->{CalY1} = \@y;
#	$this->AssignGraphData(0);
#	$this->Draw();
}

sub CreateGraphFrame
{
	my ($this, $canvas, $TargetData) = @_;
	$canvas = $this->Canvas();
	my $App = $this->App();
	my $font = $App->{'GraphFrameFont'};
	my @font = split(/,/, $font) if($font);
	my $w = $canvas->width();
	my $h = $canvas->height();

	my $GraphFrameArray = $this->{'GraphFrameArray'} = new GraphFrameArray($this->mw());

	$GraphFrameArray->SetCanvasSize($w, $h);

	$GraphFrameArray->AddGraphFrame();
	my $GraphFrame0  = $GraphFrameArray->GetGraphFrame(0);
	my $FramePosStr0 = $App->{"GraphFrame0Position"};
	$GraphFrame0->SetPositionByStr($FramePosStr0);

	my $XScale0      = $GraphFrame0->GetXScale(0);
	my $YScale0      = $GraphFrame0->GetYScale(0);
	$XScale0->SetScaleStringVisible(1);
	$XScale0->SetCaptionVisible(1);

	$GraphFrame0->SetViewRange(0, 0, 1, 1);
}

sub AssignGraphData
{
	my ($this, $ResetViewRange) = @_;
	$ResetViewRange = 1 if(!defined $ResetViewRange);

	my $GraphFrameArray = $this->GetGraphFrameArray();
	my @GraphFrame;
	$GraphFrame[0]  = $GraphFrameArray->GetGraphFrame(0);
	$GraphFrame[0]->ClearAllData();

	my $XLabel  = $this->{"ChooseXListBox"}->GetText();
	my $Y1Label = $this->{"ChooseY1ListBox"}->GetText();
	$GraphFrame[0]->SetXCaption($XLabel);
	$GraphFrame[0]->SetYCaption("$Y1Label");

	my $pX    = $this->{DataFile}->GetXData($XLabel)  if($XLabel);
	my $pY1   = $this->{DataFile}->GetYData($Y1Label) if($Y1Label);
	my $nData = $this->{DataFile}->nData();
	if($pX) {
		$GraphFrame[0]->AddGraphData($pX, $pY1,
				2, "black", "", 6, "red", 0, "red", "XAutoSkip", "Energy", "${Y1Label}") if($pY1);
	}

	my $iTarget = $this->{iTargetGraphFrame};
	my $pCalX  = $this->{CalX};
	my $pCalY1 = $this->{CalY1};
	if($pCalX) {
		$GraphFrame[$iTarget]->AddGraphData($pCalX, $pCalY1,
				0, "black", "circle", 3, "", 1, "black", "XAutoSkip", "Energy", "${Y1Label}(cal)") if($pCalY1);
		if($iTarget >= 1) {
			$GraphFrame[$iTarget]->SetXCaption($XLabel);
			$GraphFrame[$iTarget]->SetYCaption("${Y1Label}(cal)");
		}
	}

	$GraphFrame[0]->SetYScalePlotType('x');
	if($ResetViewRange) {
		$GraphFrame[0]->CalMinMax();
		$GraphFrame[0]->AdjustViewRange(0.05, 0.05, 0.05, 0.05);
	}
}

1;