package MoleculeObject
@ISA = qw()

sub Title
return shift->{Title};

sub SetTitle
sub SetTitle        { my ($this,$t)=
return $this->{Title} = $t;

sub SampleName
return shift->{SampleName};

sub SetSampleName
sub SetSampleName   { my ($this,$s)=
return $this->{SampleName} = $s;

sub SetMoleculeName
sub SetMoleculeName { my ($this,$name) = 
return $this->{MoleculeName} = $name;

sub MoleculeName
sub MoleculeName    { my ($this) = 
return $this->{MoleculeName};

sub SetCalculationCondition
sub SetCalculationCondition { my ($this,$c)=
return $this->{SetCalculationCondition} = $c;

sub CalculationCondition
sub CalculationCondition    { my ($this)=
return $this->{SetCalculationCondition};

sub nAtomSite
return shift->{nAtomSite};

sub SetnAtomSite
sub SetnAtomSite      { my ($this,$n)=
return $this->{nAtomSite} = $n;

sub nAtomType
return shift->{nAtomType};

sub SetnAtomType
sub SetnAtomType      { my ($this,$n)=
return $this->{nAtomType} = $n;

sub nZMatrix
return shift->{nZMatrix};

sub SetnZMatrix
sub SetnZMatrix       { my ($this,$n)=
return $this->{nZMatrix} = $n;

sub pZMatrixList
return shift->{RefZMatrixList};

sub ZMatrix
sub ZMatrix           { my ($this,$i)=
return $this->{RefZMatrixList}->[$i];

sub SetnAtomType
sub SetnAtomType { my ($this,$n) = 
return $this->{nAtomType} = $n;

sub nAtomType
sub nAtomType    { my ($this) = 
return $this->{nAtomType};

sub SetCAtomTypeList
my ($this, @atomlist) = @_;
return $this->{RefAtomTypeList} = \@atomlist;

sub GetCAtomTypeList
my ($this) = @_;
return () if($RefAtomList eq '');
return @$RefAtomList;

sub GetCAtomType
my ($this,$i) = @_;
return 0;
return $atomtype;

sub SetCAtomSiteList
my ($this, @atomlist) = @_;
return $this->{RefAtomSiteList} = \@atomlist;

sub GetCAtomSiteList
my ($this) = @_;
return () if($RefAtomList eq '');
return @$RefAtomList;

sub GetCAtomSite
my ($this,$i) = @_;
return 0;
return $atomsite;

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

sub DESTROY
my $this = shift;

sub Initialize
my ($this) = @_;
return $this;

sub TranslateToCenter
my ($this) = @_;

sub CalculateCenterPosition
my ($this) = @_;
return ($xc / $nSite, $yc / $nSite, $zc / $nSite);

sub AddZMatrix
my ($this, $atom, $R, $Angle1, $Angle2, $iAtom2, $iAtom3, $iAtom4, 
		$idR, $idAngle1, $idAangle2) = @_;
return $this->{nZMatrix}++;

sub ZMatrixToXYZ
my ($this, $TranslateToCenter, $IsPrint) = @_;

sub FindNearestEquivalentFractionCoordinate
my ($this, $x2, $x) = @_;
return $xret;

sub FractionalToCartesian
my ($this, $x,$y,$z) = @_;
return ($xc,$yc,$zc);

sub FindAtomTypeByName
my ($this, $atomname) = @_;
return $type if(uc $name eq uc $atomname);
return undef;

sub AddAtomType
my ($this, $atomname, $CheckRegistered) = @_;
return;
return $this->{nAtomType};

sub AddAtomSite
my ($this, $label, $atomname, $x, $y, $z, $occ, $fx, $fy, $fz) = @_;
return $this->{nAtomSite} if($atomname eq '');
return $this->{nAtomSite};

sub GetInterAtomicDistance
my ($this, $x0, $y0, $z0, $x1, $y1, $z1) = @_;
return sqrt($r2);

sub GetInterAtomicAngle
my ($this, $x0, $y0, $z0, $x1, $y1, $z1,
		   $x2, $y2, $z2) = @_;
return 0.0 if($dis01 == 0.0);
return 0.0 if($dis02 == 0.0);
return $angle;

sub FindiAtomType
my ($this, $atomname) = @_;
return $i+1 if($atomname eq uc $name);
return -1;

sub FillAtomTypeData
my ($this) = @_;

sub AtomicScatteringFactor
my ($this, $s) = @_;
return $this->asf($s);

sub asfElectron
my ($this, $iAtomType, $s) = @_;
return $val;

sub ReadASF
my ($this, $Source) = @_;

sub asf
my ($this, $iAtomType, $s, $Source) = @_;
return $b;
return $asf;