package AtomSiteObject @ISA = qw() sub new my ($module) = @_; 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,$z) = @_; return ($x,$y,$z); sub Position my ($this,$IsReduce01) = @_; return ($this->{x}, $this->{y}, $this->{z}); sub SetForce my ($this,$fx,$fy,$fz) = @_; return ($fx, $fy, $fz); sub Force my ($this) = @_; return ($this->{fx}, $this->{fy}, $this->{fz}); sub SetVelocity my ($this,$vx,$vy,$vz) = @_; return ($vx, $vy, $vz); sub Velocity my ($this) = @_; return ($vx, $vy, $vz); sub SetOccupancy my ($this,$occ) = @_; return $this->{'Occupancy'} = $occ; sub Label my ($this) = @_; return $this->{'Label'}; sub AtomNameOnly my ($this, $DelPar) = @_; return $name; sub AtomName my ($this) = @_; return $this->{'AtomName'}; sub Charge my ($this) = @_; return $charge; sub Round01 my ($x) = @_; return 1.0 if(abs($x - 1.0) < 0.0002); return 0.0 if(abs($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) = @_; return $this->{'IdAsymmetricAtomSite'} = $i; sub IdAsymmetricAtomSite my ($this) = @_; return $this->{'IdAsymmetricAtomSite'}; sub SetId my ($this,$id) = @_; return $this->{'Id'} = $id; return $this->SetIdAsymmetricAtomSite($id); sub Id my ($this) = @_; return $this->IdAsymmetricAtomSite(); return $this->{'Id'}; sub SetMultiplicity my ($this,$mult) = @_; return $this->{'Multiplicity'} = $mult; sub Multiplicity my ($this) = @_; return $this->{'Multiplicity'};