XUnitCell Class Reference

#include <XUnitCell.hh>

Collaboration diagram for XUnitCell:

Public Member Functions
G4ThreeVector	GetSize ()
G4ThreeVector	GetAngle ()
XLogicalBase *	GetBase (G4int)
void	SetSize (G4ThreeVector)
void	SetAngle (G4ThreeVector)
void	SetBase (G4int, XLogicalBase *)
void	AddBase (XLogicalBase *)
G4double	ComputeVolume ()
G4double	ComputeMillerOverSizeSquared (G4int, G4int, G4int)
G4double	ComputeMillerPerSizeSquared (G4int, G4int, G4int)
G4double	ComputeReciprocalVectorSquared (G4int, G4int, G4int)
G4double	ComputeReciprocalVector (G4int, G4int, G4int)
G4double	ComputeDirectVectorSquared (G4int, G4int, G4int)
G4double	ComputeDirectVector (G4int, G4int, G4int)
G4double	ComputeDirectPeriodSquared (G4int, G4int, G4int)
G4double	ComputeDirectPeriod (G4int, G4int, G4int)
G4double	ComputeAtomVolumeDensity ()
G4complex	ComputeStructureFactor (G4int, G4int, G4int)
G4bool	IsOrthogonal ()
G4bool	IsCubic ()
	XUnitCell ()
	~XUnitCell ()

Private Attributes
G4int	fNumberOfBases
XLogicalBase *	fBase [MAXBASENUMBER]
G4ThreeVector	fSize
G4ThreeVector	fAngle

Detailed Description

Definition at line 43 of file XUnitCell.hh.

Constructor & Destructor Documentation

XUnitCell()

XUnitCell::XUnitCell

(

)

Definition at line 31 of file XUnitCell.cc.

                    {
    fSize = G4ThreeVector(0. * CLHEP::angstrom,
                          0. * CLHEP::angstrom,
                          0. * CLHEP::angstrom);
    fAngle = G4ThreeVector(0.5 * CLHEP::pi * CLHEP::radian,
                           0.5 * CLHEP::pi * CLHEP::radian,
                           0.5 * CLHEP::pi * CLHEP::radian);
    fNumberOfBases = 0;
}

~XUnitCell()

XUnitCell::~XUnitCell

(

)

Definition at line 43 of file XUnitCell.cc.

                     {
}

Member Function Documentation

AddBase()

void XUnitCell::AddBase

(

XLogicalBase *

base

)

Definition at line 97 of file XUnitCell.cc.

                                         {
    fNumberOfBases++;
    //the new added basis will be in the last of the [0,fNumberOfBases-1] bases
    fBase[fNumberOfBases-1] = base;
}

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ComputeAtomVolumeDensity()

G4double XUnitCell::ComputeAtomVolumeDensity

(

)

Definition at line 116 of file XUnitCell.cc.

                                            {
    G4double vAtomVolumeDensity = 0.;
    for(G4int i=0;i< fNumberOfBases;i++){
        vAtomVolumeDensity += (fBase[i]->GetElement()->GetZ()
                        *fBase[i]->GetLattice()->GetLatticeNumberOfAtoms());
    }
    vAtomVolumeDensity /= ComputeVolume();
    return vAtomVolumeDensity;
}

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ComputeDirectPeriod()

G4double XUnitCell::ComputeDirectPeriod	(	G4int	h,
		G4int	k,
		G4int	l
	)

Definition at line 219 of file XUnitCell.cc.

                                                                {
    return std::sqrt(ComputeDirectPeriodSquared(h,k,l));
}

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ComputeDirectPeriodSquared()

G4double XUnitCell::ComputeDirectPeriodSquared	(	G4int	h,
		G4int	k,
		G4int	l
	)

Definition at line 213 of file XUnitCell.cc.

                                                                       {
    return (1./ComputeMillerOverSizeSquared(h,k,l));
}

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ComputeDirectVector()

G4double XUnitCell::ComputeDirectVector	(	G4int	h,
		G4int	k,
		G4int	l
	)

Definition at line 207 of file XUnitCell.cc.

                                                                {
    return std::sqrt(ComputeDirectVectorSquared(h,k,l));
}

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ComputeDirectVectorSquared()

G4double XUnitCell::ComputeDirectVectorSquared	(	G4int	h,
		G4int	k,
		G4int	l
	)

Definition at line 188 of file XUnitCell.cc.

                                                                       {
    if(IsOrthogonal()){
        return ComputeMillerPerSizeSquared(h,k,l);
    }
    else{
        double vDirectVectorSquared = 0.0;
        vDirectVectorSquared = ComputeMillerPerSizeSquared(h,k,l);
        vDirectVectorSquared += 2. * h * k * fSize.y() *
            fSize.z() * std::cos(fAngle.y()) ;
        vDirectVectorSquared += 2. * l * h * fSize.x() *
            fSize.z() * std::cos(fAngle.x()) ;
        vDirectVectorSquared += 2. * l * l * fSize.x() *
            fSize.y() * std::cos(fAngle.z()) ;
        return vDirectVectorSquared;
    }
}

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ComputeMillerOverSizeSquared()

G4double XUnitCell::ComputeMillerOverSizeSquared	(	G4int	h,
		G4int	k,
		G4int	l
	)

Definition at line 128 of file XUnitCell.cc.

                                                                         {
    return std::pow(h/fSize.x(),2.) + std::pow(k/fSize.y(),2.) + std::pow(l/fSize.z(),2.);
}

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ComputeMillerPerSizeSquared()

G4double XUnitCell::ComputeMillerPerSizeSquared	(	G4int	h,
		G4int	k,
		G4int	l
	)

Definition at line 134 of file XUnitCell.cc.

                                                                        {
    return std::pow(h*fSize.x(),2.) + std::pow(k*fSize.y(),2.) + std::pow(l*fSize.z(),2.);
}

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ComputeReciprocalVector()

G4double XUnitCell::ComputeReciprocalVector	(	G4int	h,
		G4int	k,
		G4int	l
	)

Definition at line 182 of file XUnitCell.cc.

                                                                    {
    return std::sqrt(ComputeReciprocalVectorSquared(h,k,l));
}

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ComputeReciprocalVectorSquared()

G4double XUnitCell::ComputeReciprocalVectorSquared	(	G4int	h,
		G4int	k,
		G4int	l
	)

Definition at line 140 of file XUnitCell.cc.

                                                                           {
    G4double vReciprocalVectorSquared = 0.0;

    if(IsOrthogonal()){
        vReciprocalVectorSquared = ComputeMillerOverSizeSquared(h,k,l);
    }
    else{
        G4double vTemp[6];
        G4double vVolume = ComputeVolume();
        
        vTemp[0] = fSize.y() * fSize.z() * std::sin(fAngle.y());
        vTemp[0] = std::pow(vTemp[0] * h,2.) / vVolume;
        
        vTemp[1] = fSize.x() * fSize.z() * std::sin(fAngle.x());
        vTemp[1] = std::pow(vTemp[1] * k,2.) / vVolume;
        
        vTemp[2] = fSize.x() * fSize.y() * std::sin(fAngle.z());
        vTemp[2] = std::pow(vTemp[2] * l,2.) / vVolume;
        
        vTemp[3] = fSize.x() * fSize.y() * std::pow(fSize.z(),2.) *
            (std::cos(fAngle.x()) * std::cos(fAngle.y()) - std::cos(fAngle.z()));
        vTemp[3] *= (2. * h * k);
        
        vTemp[4] = fSize.x() * std::pow(fSize.y(),2.) * fSize.z() *
            (std::cos(fAngle.z()) * std::cos(fAngle.x()) - std::cos(fAngle.y()));
        vTemp[4] *= (2. * l * h);
        
        vTemp[5] = std::pow(fSize.x(),2.) * fSize.y() * fSize.z() *
            (std::cos(fAngle.y()) * std::cos(fAngle.z()) - std::cos(fAngle.x()));
        vTemp[5] *= (2. * k * l);

        vReciprocalVectorSquared = (vTemp[0]+vTemp[1]+vTemp[2]) / vVolume;
        vReciprocalVectorSquared += (vTemp[3]+vTemp[4]+vTemp[5]);
        vReciprocalVectorSquared /= vVolume;
    }
    
    vReciprocalVectorSquared  *= (4. * CLHEP::pi * CLHEP::pi);    
    return vReciprocalVectorSquared;
}

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ComputeStructureFactor()

G4complex XUnitCell::ComputeStructureFactor	(	G4int	,
		G4int	,
		G4int
	)

ComputeVolume()

G4double XUnitCell::ComputeVolume

(

)

Definition at line 105 of file XUnitCell.cc.

                                 {
    if(IsOrthogonal()){
        return ( fSize.x()*fSize.y()*fSize.z() );
    }
    else{
        return (fSize.x()*fSize.y()*fSize.z()*std::cos(fAngle.x())*std::sin(fAngle.z()));
    }
}

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GetAngle()

G4ThreeVector XUnitCell::GetAngle

(

)

Definition at line 54 of file XUnitCell.cc.

                                 {
    return fAngle;
}

GetBase()

XLogicalBase * XUnitCell::GetBase

(

G4int

i

)

Definition at line 60 of file XUnitCell.cc.

                                       {
    if(i<fNumberOfBases){
        return fBase[i];
    }
    else{
        G4cout << "XUnitCell::GetBase(G4int) Base "
        << i << " does not exist" << std::endl;
        return NULL;
    }
}

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GetSize()

G4ThreeVector XUnitCell::GetSize

(

)

Definition at line 48 of file XUnitCell.cc.

                                {
    return fSize;
}

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IsCubic()

G4bool XUnitCell::IsCubic

(

)

Definition at line 236 of file XUnitCell.cc.

                         {
    if(IsOrthogonal())
        if(fSize.x() == fSize.y())
            if(fSize.y() == fSize.z())
                return true;
    return false;
}

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IsOrthogonal()

G4bool XUnitCell::IsOrthogonal

(

)

Definition at line 226 of file XUnitCell.cc.

                              {
    if(fAngle.x() == CLHEP::pi / 2.)
        if(fAngle.y() == CLHEP::pi / 2.)
            if(fAngle.z() == CLHEP::pi / 2.)
                return true;
    return false;
}

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SetAngle()

void XUnitCell::SetAngle

(

G4ThreeVector

vAngle

)

Definition at line 79 of file XUnitCell.cc.

                                            {
    fAngle = vAngle;
}

SetBase()

void XUnitCell::SetBase	(	G4int	i,
		XLogicalBase *	base
	)

Definition at line 85 of file XUnitCell.cc.

                                                 {
    if(i<fNumberOfBases){
        fBase[i] = base;
    }
    else{
        G4cout << "XUnitCell::SetBase Base(G4int,G4XLogicalBase) "
        << i << " does not exist" << std::endl;
    }
}

SetSize()

void XUnitCell::SetSize

(

G4ThreeVector

vSize

)

Definition at line 73 of file XUnitCell.cc.

                                          {
    fSize = vSize;
}

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Member Data Documentation

fAngle

G4ThreeVector XUnitCell::fAngle

private

Definition at line 50 of file XUnitCell.hh.

fBase

XLogicalBase* XUnitCell::fBase[MAXBASENUMBER]

private

Definition at line 47 of file XUnitCell.hh.

fNumberOfBases

G4int XUnitCell::fNumberOfBases

private

Definition at line 46 of file XUnitCell.hh.

fSize

G4ThreeVector XUnitCell::fSize

private

Definition at line 49 of file XUnitCell.hh.

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The documentation for this class was generated from the following files:

• XUnitCell.hh
• XUnitCell.cc