package CrystalObject
@ISA = qw()

sub RoundSymmetricPosition
my ($x) = @_;
return  1.0 / 3.0 if($x ==  0.3333 or $x ==  0.333);
return -1.0 / 3.0 if($x == -0.3333 or $x == -0.333);
return  2.0 / 3.0 if($x ==  0.6667 or $x ==  0.667);
return -2.0 / 3.0 if($x == -0.6667 or $x == -0.667);
return  1.0 / 6.0 if($x ==  0.1667 or $x ==  0.167);
return -1.0 / 6.0 if($x == -0.1667 or $x == -0.167);
return  5.0 / 6.0 if($x ==  0.8333 or $x ==  0.833);
return -5.0 / 6.0 if($x == -0.8333 or $x == -0.833);
return $x;

sub PolarizationFactor
my ($Theta, $MonochromaterAlpha) = @_;
return 1.0 + $cos2a * $cos2Q * $cos2Q;

sub LorentzFactor
my ($Theta) = @_;
return 1.0 / $cosQ / $sinQ / $sinQ;
return $cosQ / $sin2Q / $sin2Q;

sub TemperatureFactor
my ($Biso, $s) = @_;
return exp(-$M);

sub SampleName
return shift->{SampleName};

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

sub SetCrystalName
sub SetCrystalName { my ($this,$name) = 
return $this->{CrystalName} = $name;

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

sub SPGName
sub SPGName        { my ($this) = 
return $SPG->SPGName();

sub iSPG
sub iSPG           { my ($this) = 
return $SPG->iSPG();

sub iSet
sub iSet           { my ($this) = 
return $SPG->iSet();

sub FormulaUnit
return shift->{'FormulaUnit'};

sub SetFormulaUnit
sub SetFormulaUnit { my($this,$Z)=
return $this->{'FormulaUnit'} = $Z;

sub ChemicalComposition
return shift->{'ChemicalComposition'};

sub SetChemicalComposition
sub SetChemicalComposition    { my($this,$c)=
return $this->{'ChemicalComposition'} = $c;

sub SumChemicalComposition
return shift->{'SumChemicalComposition'};

sub SetSumChemicalComposition
sub SetSumChemicalComposition { my($this,$c)=
return $this->{'SumChemicalComposition'} = $c;

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

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

sub SetnAsymmetricAtomSite
sub SetnAsymmetricAtomSite    { my ($this,$n) = 
return $this->{nAsymmetricAtomSite} = $n;

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

sub SetnTotalExpandedAtomSite
sub SetnTotalExpandedAtomSite { my ($this,$n) = 
return $this->{nTotalExpandedAtomSite} = $n;

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

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

sub GetBravaisLattice
sub GetBravaisLattice { my ($this) = 
return $SPG->GetBravaisLattice();

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

sub LatticeSystem
my ($this) = @_;
return $this->{LatticeSystem} if($this->{LatticeSystem});
return $SPG->LatticeSystem();

sub SetLatticeSystem
my ($this, $latticesystem, $SearchByLatticeParameter,  $tollat, $tolangle) = @_;
return $ls;

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

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

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

sub Volume
my ($this,$UseAtomicUnit) = @_;
return $this->{"Volume"} * $k;

sub SetSpaceGroup
my ($this, $SPGName, $iSPG, $iSet) = @_;
return $this->SetCSpaceGroup($SPG);

sub SetCSpaceGroup
my ($this, $SPG) = @_;
return $SPG;

sub GetCSpaceGroup
my ($this) = @_;
return $this->{"SpaceGroup"};

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

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

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

sub Symmetrize
my ($this, $tollatt, $tolangle, $tolpos) = @_;

sub SymmetrizeParameter
my ($this, $ls, $x, $y, $z, $tol) = @_;
return ($x, $y, $z);

sub RoundParameter
my ($this, $x, $tol) = @_;
return $tol * int( ($x+0.1*$tol) / $tol );

sub GetCnMultiplicityExpandedAtomSiteList
my ($this) = @_;
return () if($RefnAtomList eq '');
return @$RefnAtomList;

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

sub DESTROY
my $this = shift;

sub PreferentialOrientation
my ($this, $IsSheet, $ho, $ko, $lo, $p1, $p2, $h, $k, $l) = @_;
return 1.0 if($p1 == 1.0 or $p2 == 0.0);
return $p1 + (1.0 - $p1) * exp(-$p2 * $Q * $Q);

sub IsVariablePosition
my ($this, $x, $y, $z, $pos)= @_;
return $VariablePos;

sub SetMinimalLatticeParameters
my ($this, @a) = @_;
return ($a,$b,$c,$alpha,$beta,$gamma);

sub SetLatticeParameters
my ($this, $a, $b, $c, $alpha, $beta, $gamma) = @_;
return if(!defined $a or $a == 0);
return ($a, $b, $c, $alpha, $beta, $gamma);

sub LatticeParameters
my ($this,$UseAtomicUnit) = @_;
return ($k*$a, $k*$b, $k*$c, $alpha, $beta, $gamma);

sub GetReciprocalDistanceFromK
my ($this, $kx0, $ky0, $kz0, $kx1, $ky1, $kz1) = @_;
return $d;

sub CalculateHKLInterplanarSpacing
my ($this, $h, $k, $l) = @_;
return 0.0 if($d == 0.0);
return $d;

sub CalculateDiffractionAngleFromInterplanarSpacing
my ($this, $wl, $d) = @_;
return 0.0 if($d == 0.0);
return 0.0 if(abs($sq) > 1.0);
return $Q;

sub CalcMetrics
my ($this) = @_;
return 1;

sub LatticeVectors
my ($this,$UseAtomicUnit) = @_;

sub ReciprocalLatticeVectors
my ($this,$UseAtomicUnit) = @_;

sub GetPrimitiveCrystal
my ($this, $LatticeParameterOnly, $CheckConsistency, $IsPrint) = @_;
return $this->ConvertLattice($T, $LatticeParameterOnly, $CheckConsistency, $IsPrint);

sub GetMatrixConventionalToPrimitiveCell
my ($this) = @_;

sub GetMatrixConventionalToPrimitiveReciprocalCell
my ($this) = @_;

sub GetYRangeForIteration
my ($this, $ix) = @_;
return $ix;
return $ix;
return $ix;
return 0;
return 0;
return 0;

sub GetZRangeForIteration
my ($this, $ix, $iy) = @_;
return $iy;
return 0;
return 0;
return 0;
return 0;

sub ConvertLatticeIndexByLatticeSystem
my ($this, $ix, $iy, $iz, $SortDirection) = @_;
return (0, $ix, $iy, $iz);
return ($IsConverted, sort { return $a <=> $b;
return ($IsConverted, sort { return $b <=> $a;
return $a <=> $b;
return $b <=> $a;
return ($IsConverted, @a, $iz);
return ($IsConverted, $ix, $iy, $iz);

sub Metrics
my ($this) = @_;

sub GetPerpendicularHKL
my ($this, $h1, $k1, $l1, $h2, $k2, $l2) = @_;
return @hkl;

sub GetVectorFromHKL
my ($this, $h, $k, $l) = @_;
return @V;

sub RMetrics
my ($this) = @_;

sub SetLatticeVector
my ($this, $a11, $a12, $a13,
	    $a21, $a22, $a23, $a31, $a32, $a33) = @_;
return;

sub CalMetricsFromLatticeVector
my ($this) = @_;

sub CalculateLatticeConstantFromVector
my ($this) = @_;
return ($a,$b,$c,$alpha,$beta,$gamma);

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

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

sub CartesianToFractional
my ($this, $xc,$yc,$zc) = @_;

sub CalculateVolume
my ($this) = @_;
return $vol;

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 GetCBravaisLatticeAsymmetricAtomSiteList
my ($this) = @_;
return @AtomSite;

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

sub GetNearestInterAtomicDistance
my ($this, $x0, $y0, $z0, $x1, $y1, $z1) = @_;
return $this->GetInterAtomicDistance($x0, $y0, $z0, $x1, $y1, $z1);

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 FindIdenticalAsymmetricSite
my ($this, $atomname, $x, $y, $z) = @_;
return $ia if($dis < 0.01);
return undef;

sub ExpandCoordinates
my ($this, $DoTranslation) = @_;
return;

sub AnalyzeChemicalComposition
my ($this) = @_;

sub CalculateDensity
my ($this) = @_;
return $this->{Density} if($vol == 0.0);
return $this->{"Density"} = Sci::Round($Density / $NA / $vol * 1.0e24, 4);

sub SetDensity
my ($this, $density) = @_;
return $this->{"Density"} = $density;

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

sub ConvertLattice
my ($this, $T, $LatticeParameterOnly, $CheckConsistency, $IsPrint) = @_;
return $NewCrystal if($LatticeParameterOnly);
return $NewCrystal;

sub SetMetrics
my ($this,$g11,$g12,$g13,$g21,$g22,$g23,$g31,$g32,$g33)
		= @_;
return ($this,$g11,$g12,$g13,$g21,$g22,$g23,$g31,$g32,$g33);

sub CalLatticeParametersFromMetrics
my ($this) = @_;

sub SetIsSelected
	my($this, $index, $IsSelected) = 
return $atom->SetIsSelected($IsSelected);
return 0;

sub IsSelected
	my($this, $index) = 
return $atom->IsSelected();
return 0;

sub SameIdSiteIndex
my ($this, $idm1, $sid) = @_;
return $SameIdSiteIndex->{"[$idm1][$sid]"};

sub SortAtomTypeOrder
my ($this, $sorttype) = @_;
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;

sub Fhkl
my ($this, $h, $k, $l, $IsElectron) = @_;
return (Re($F), Im($F));
return ($Fr, $Fi);

sub OrthorhombicMultiplicity
my ($this, $m, $h, $k, $l) = @_;
return $m;

sub TetragonalMultiplicity
my ($this, $m, $h, $k, $l) = @_;
return $m;

sub HexagonalMultiplicity
my ($this, $m, $h, $k, $l) = @_;
return 16 if($h != 0 and $k != 0 and $l != 0);
return  8 if($h == $k and $l != 0);
return 12 if($h == 0 and $k != 0 and $l != 0);
return 12 if($h != 0 and $k == 0 and $l != 0);
return 12 if($h != 0 and $k != 0 and $l == 0);
return  6 if($h == $k and $l == 0);
return  6 if($h == 0 and $k != 0 and $l == 0);
return  6 if($h != 0 and $k == 0 and $l == 0);
return  2 if($h == 0 and $k == 0 and $l != 0);
return undef;

sub TrigonalMultiplicity
my ($this, $m, $h, $k, $l) = @_;
return $this->HexagonalMultiplicity($m, $h, $k, $l);

sub RhombohedralMultiplicity
my ($this, $m, $h, $k, $l) = @_;
return $this->HexagonalMultiplicity($m, $h, $k, $l);

sub CubicMultiplicity
my ($this, $m, $h, $k, $l) = @_;
return $m;

sub Multiplicity
my ($this, $h, $k, $l) = @_;
return $this->CubicMultiplicity($m, $h, $k, $l);
return $this->TetragonalMultiplicity($m, $h, $k, $l);
return $this->TrigonalMultiplicity($m, $h, $k, $l);
return $this->HexagonalMultiplicity($m, $h, $k, $l);
return $this->OrthorhombicMultiplicity($m, $h, $k, $l);
return 2;
return undef;

sub GetLatticeConversionMatrix
my ($this,  $PresetRule, $DirectionSelect, $ParametersSelect) = @_;
return 1;
return ($sT, $T, $tRT, $RT, $tR);