package AtomSiteObject;
use Exporter;
use Common;
@ISA = qw(Exporter Common);

#公開したいサブルーチン
@EXPORT = qw();

use strict;
use Utils;

sub new
{
	my ($module) = @_;
	my $this = {};
	bless $this;
	$this->{'IsSelected'} = 1;
#	$this->{'Id'} = 0;
	return $this;
}

sub DESTROY
{
	my $this = shift;
}

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

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

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

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

sub SetPosition
{
	my ($this,$x,$y,$z) = @_;
#print "$x,$y,$z => ";
	$this->{x} = Sci::Round($x, 8);
	$this->{y} = Sci::Round($y, 8);
	$this->{z} = Sci::Round($z, 8);
#print "$this->{x},$this->{y},$this->{z}\n";
	return ($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);
#print "SetForce=", $this->{fx}, ", ", $this->{fy}, ", ",  $this->{fz}, "\n";
	return ($fx, $fy, $fz);
}

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

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

#print "SetVelocity: ($vx,$vy,$vz)<br>\n";
	$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 = $this->{vz};
#print "Velocity: ($vx, $vy, $vz)<br>\n";
	return ($vx, $vy, $vz);
}


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

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

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

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

sub SetCharge
{
	my ($this, $Charge) = @_;

	return $this->{Charge} = $Charge;
}

sub Charge
{
	my ($this) = @_;
	
	return $this->{Charge} if defined $this->{Charge};
	
	my $charge = $this->{'AtomName'};
#print("charge=$charge\n");

# Delete additional info in []
	$charge =~ s/\[.*?\]//g;

#print("  $charge\n");
	if($charge =~ /^[A-Za-z]+$/) {
#print("  $charge\n");
		$charge += 0.0;
	}
	elsif($charge =~ /(\-)(\d*)?/) {
		if($2 eq '') {
			$charge = -1.0;
		}
		else {
			$charge = -1.0 * $2;
		}
#print("  $charge\n");
	}
	else {
		$charge =~ s/^(\D*)(\d*)?([\+-]*)?/$3$2/;
#print("  $charge\n");
		$charge += 0.0;
	}
#print("  $charge\n");

	return $charge;
}

sub Round01
{
	my ($x) = @_;
	return 1.0 if(abs($x - 1.0) < 0.0002);
	return 0.0 if(abs($x) < 0.0002);
#	return 0.0 if(abs($x) < 0.001);
	return $x;
}

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

sub SetiAtomType
{
	my ($this, $i) = @_;
	return $this->{'iAtomType'} = $i;
}

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

sub SetIdAsymmetricAtomSite
{
	my ($this, $i) = @_;
	$this->{idSite} = $i - 1;
	return $this->{IdAsymmetricAtomSite} = $i;
}

sub SetIdSite
{
	my ($this, $i) = @_;
	return $this->{idSite} = $i - 1;
}

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

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

sub SetId
{
	my ($this,$id) = @_;
#print "SetId: $id<br>\n";
#	return $this->{'Id'} = $id;
	return $this->SetIdAsymmetricAtomSite($id);
}

sub Id
{
	my ($this) = @_;
#print "ReturnId: ", $this->{'Id'}, "<br>\n";
	return $this->IdAsymmetricAtomSite();
#	return $this->{'Id'};
}

sub SetMultiplicity
{
	my ($this,$mult) = @_;
	return $this->{'Multiplicity'} = $mult;
}

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

1;