package Atom;
use Crystal::AtomType;
@ISA = qw(AtomType);

#公開したいサブルーチン
@EXPORT = qw();

use strict;

BEGIN {
}

#============================================================
#　コンストラクタ、デストラクタ
#============================================================
sub new
{
	my ($module, $AtomName) = @_;
	my $this = {};
	bless $this;
	$this->SetAtomName($AtomName) if(defined $AtomName);
	return $this;
}

sub DESTROY
{
	my $this = shift;
}

#============================================================
#　変数取得関数など
#============================================================
sub SetLabel
{
	my ($this, $Label) = @_;
	return $this->{Label} = $Label;
}

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

sub SetAtomName
{
	my ($this, $IonName) = @_;
	return if(!defined $IonName);

	($this->{AtomicNumber}, $this->{AtomNameOnly}, $this->{Charge}) = AtomType::GetAtomInformation($IonName);
	$this->{nElectron} = $this->{AtomicNumber} - $this->{Charge};
	return $this->{AtomName} = $IonName;
}

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

sub AtomNameOnly
{
	my ($this, $DelPar) = @_;
	my $name = $this->{AtomName};
	$name =~ s/^([^\d+-]*)([\d+-\.]*)/$1/;
	$name =~ s/\{[^\{\}]*\}//g if($DelPar);
	return $name;
}

sub Charge
{
	my ($this) = @_;
	my $charge = $this->{AtomName};
	$this->{Charge} =~ s/^(\D*)(\d*)?([\+-]*)?/$2$3/;
	return $this->{Charge};
}

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

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

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

sub SetPosition
{
	my ($this,$x,$y,$z) = @_;
	$this->{x} = Sci::Round($x, 8);
	$this->{y} = Sci::Round($y, 8);
	$this->{z} = Sci::Round($z, 8);
	return ($x,$y,$z);
}

sub Position
{
	my ($this,$IsReduce01) = @_;

	if($IsReduce01) {
		my $x = &Round01($this->{'x'});
		my $y = &Round01($this->{'y'});
		my $z = &Round01($this->{'z'});
		return (Utils::Reduce01($x), 
			Utils::Reduce01($y), 
			Utils::Reduce01($z) );
	}
	return ($this->{x}, $this->{y}, $this->{z});
}

sub SetForce
{
	my ($this,$fx,$fy,$fz) = @_;
	$this->{fx} = Sci::Round($fx, 8);
	$this->{fy} = Sci::Round($fy, 8);
	$this->{fz} = Sci::Round($fz, 8);
	return ($fx, $fy, $fz);
}

sub Force
{
	my ($this) = @_;
	return ($this->{fx}, $this->{fy}, $this->{fz});
}

sub SetVelocity
{
	my ($this,$vx,$vy,$vz) = @_;

	$this->{vx} = $vx;
	$this->{vy} = $vy;
	$this->{vz} = $vz;
	return ($vx, $vy, $vz);
}

sub Velocity
{
	my ($this) = @_;
	my $vx = $this->{vx};
	my $vy = $this->{vy};
	my $vz = $this->{vz};
	return ($vx, $vy, $vz);
}

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

sub SetOccupancy
{
	my ($this,$occ) = @_;
	$occ = 1.0 if(!defined $occ);
	return $this->{'Occupancy'} = $occ;
}

#============================================================
#　継承クラスで定義しなおす関数
#============================================================
sub Round01
{
	my ($x) = @_;
	return 1.0 if(abs($x - 1.0) < 0.0002);
	return 0.0 if(abs($x) < 0.001);
	return $x;
}
1;