#include <G4CrystalUnitCell.hh>

Public Member Functions
G4double	ComputeCellVolume ()

G4bool	FillAtomicPos (G4ThreeVector &pos, std::vector< G4ThreeVector > &vecout)

G4bool	FillAtomicUnitPos (G4ThreeVector &pos, std::vector< G4ThreeVector > &vecout)

G4bool	FillElReduced (G4double Cij[6][6])

	G4CrystalUnitCell (G4double sizeA, G4double sizeB, G4double sizeC, G4double alpha, G4double beta, G4double gamma, G4int spacegroup)

G4ThreeVector	GetAngle () const

const G4ThreeVector &	GetBasis (G4int idx) const

theBravaisLatticeType	GetBravaisLattice ()

G4double	GetIntCosAng (G4int h1, G4int k1, G4int l1, G4int h2, G4int k2, G4int l2)

G4double	GetIntSp2 (G4int h, G4int k, G4int l)

theLatticeSystemType	GetLatticeSystem ()

G4ThreeVector	GetRecAngle () const

const G4ThreeVector &	GetRecBasis (G4int idx) const

G4double	GetRecIntSp2 (G4int h, G4int k, G4int l)

G4ThreeVector	GetRecSize () const

const G4ThreeVector &	GetRecUnitBasis (G4int idx) const

G4double	GetRecVolume () const

G4ThreeVector	GetSize () const

G4int	GetSpaceGroup () const

const G4ThreeVector &	GetUnitBasis (G4int idx) const

G4ThreeVector	GetUnitBasisTrigonal ()

G4double	GetVolume () const

void	SetSpaceGroup (G4int aInt)

virtual	~G4CrystalUnitCell ()

Protected Attributes
G4ThreeVector	nullVec

G4ThreeVector	theAngle

G4ThreeVector	theBasis [3]

G4ThreeVector	theRecAngle

G4ThreeVector	theRecBasis [3]

G4ThreeVector	theRecSize

G4ThreeVector	theRecUnitBasis [3]

G4ThreeVector	theSize

G4ThreeVector	theUnitBasis [3]

Private Member Functions
G4bool	FillAmorphous (G4double Cij[6][6]) const

G4bool	FillCubic (G4double Cij[6][6]) const

G4bool	FillHexagonal (G4double Cij[6][6]) const

G4bool	FillMonoclinic (G4double Cij[6][6]) const

G4bool	FillOrthorhombic (G4double Cij[6][6]) const

G4bool	FillRhombohedral (G4double Cij[6][6]) const

G4bool	FillTetragonal (G4double Cij[6][6]) const

G4bool	FillTriclinic (G4double Cij[6][6]) const

theBravaisLatticeType	GetBravaisLattice (G4int aGroup)

theLatticeSystemType	GetLatticeSystem (G4int aGroup)

G4bool	ReflectElReduced (G4double Cij[6][6]) const

Private Attributes
G4double	cosa

G4double	cosar

G4double	cosb

G4double	cosbr

G4double	cosg

G4double	cosgr

G4double	sina

G4double	sinb

G4double	sing

G4double	theRecVolume

G4int	theSpaceGroup

G4double	theVolume

Detailed Description

Definition at line 47 of file G4CrystalUnitCell.hh.

Constructor & Destructor Documentation

◆ G4CrystalUnitCell()

G4CrystalUnitCell::G4CrystalUnitCell	(	G4double	sizeA,
		G4double	sizeB,
		G4double	sizeC,
		G4double	alpha,
		G4double	beta,
		G4double	gamma,
		G4int	spacegroup
	)

Definition at line 38 of file G4CrystalUnitCell.cc.

                                                      :
theSpaceGroup(spacegroup),
theSize(G4ThreeVector(sizeA,sizeB,sizeC)),
theAngle(G4ThreeVector(alpha,beta,gamma))
{
    
    nullVec = G4ThreeVector(0.,0.,0.);
    theUnitBasis[0] = CLHEP::HepXHat;
    theUnitBasis[1] = CLHEP::HepYHat;
    theUnitBasis[2] = CLHEP::HepZHat;
 
    theRecUnitBasis[0] = CLHEP::HepXHat;
    theRecUnitBasis[1] = CLHEP::HepYHat;
    theRecUnitBasis[2] = CLHEP::HepZHat;
 
    cosa=std::cos(alpha), cosb=std::cos(beta), cosg=std::cos(gamma);
    sina=std::sin(alpha), sinb=std::sin(beta), sing=std::sin(gamma);
 
    cosar = (cosb*cosg-cosa)/(sinb*sing);
    cosbr = (cosa*cosg-cosb)/(sina*sing);
    cosgr = (cosa*cosb-cosg)/(sina*sinb);
    
    theVolume = ComputeCellVolume();
    theRecVolume = 1. / theVolume;
 
    theRecSize[0] = sizeB * sizeC * sina / theVolume;
    theRecSize[1] = sizeC * sizeA * sinb / theVolume;
    theRecSize[2] = sizeA * sizeB * sing / theVolume;
    
    theRecAngle[0] = std::acos(cosar);
    theRecAngle[1] = std::acos(cosbr);
    theRecAngle[2] = std::acos(cosgr);
    
    G4double x3,y3,z3;
    
    switch (GetLatticeSystem(theSpaceGroup)) {
        case Amorphous:
            break;
        case Cubic: // Cubic, C44 set
            break;
        case Tetragonal:
            break;
        case Orthorhombic:
            break;
        case Rhombohedral:
            theUnitBasis[1].rotateZ(gamma-CLHEP::halfpi);   // X-Y opening angle
            // Z' axis computed by hand to get both opening angles right
            // X'.Z' = cos(alpha), Y'.Z' = cos(beta), solve for Z' components
            x3=cosa, y3=(cosb-cosa*cosg)/sing, z3=std::sqrt(1.-x3*x3-y3*y3);
            theUnitBasis[2] = G4ThreeVector(x3, y3, z3).unit();
            break;
        case Monoclinic:
            theUnitBasis[2].rotateX(beta-CLHEP::halfpi);    // Z-Y opening angle
            break;
        case Triclinic:
            theUnitBasis[1].rotateZ(gamma-CLHEP::halfpi);   // X-Y opening angle
            // Z' axis computed by hand to get both opening angles right
            // X'.Z' = cos(alpha), Y'.Z' = cos(beta), solve for Z' components
            x3=cosa, y3=(cosb-cosa*cosg)/sing, z3=std::sqrt(1.-x3*x3-y3*y3);
            theUnitBasis[2] = G4ThreeVector(x3, y3, z3).unit();
            break;
        case Hexagonal:  // Tetragonal, C16=0
            theUnitBasis[1].rotateZ(30.*CLHEP::deg);    // X-Y opening angle
            break;
        default:
            break;
    }
    
    for(auto i:{0,1,2}){
        theBasis[i] = theUnitBasis[i] * theSize[i];
        theRecBasis[i] = theRecUnitBasis[i] * theRecSize[i];
    }
    
    // Initialize sgInfo
    /* at first some initialization for SgInfo */
    /*
    const T_TabSgName *tsgn = NULL;
    
    SgInfo.MaxList = 192;
    SgInfo.ListSeitzMx = malloc( SgInfo.MaxList * sizeof(*SgInfo.ListSeitzMx) );
 
    // no list info needed here
    SgInfo.ListRotMxInfo = NULL;
    tsgn = FindTabSgNameEntry(SchoenfliesSymbols[theSpaceGroup], 'A');
 
    // initialize SgInfo struct
    InitSgInfo( &SgInfo );
    SgInfo.TabSgName = tsgn;
    if ( tsgn ){
        SgInfo.GenOption = 1;
    }
    
    ParseHallSymbol( SchoenfliesSymbols[theSpaceGroup], &SgInfo );
    CompleteSgInfo( &SgInfo );
    Set_si( &SgInfo );
    */
    
}

References alpha, Amorphous, anonymous_namespace{G4PionRadiativeDecayChannel.cc}::beta, ComputeCellVolume(), cosa, cosar, cosb, cosbr, cosg, cosgr, Cubic, CLHEP::deg, GetLatticeSystem(), CLHEP::halfpi, CLHEP::HepXHat, CLHEP::HepYHat, CLHEP::HepZHat, Hexagonal, Monoclinic, nullVec, Orthorhombic, Rhombohedral, CLHEP::Hep3Vector::rotateX(), CLHEP::Hep3Vector::rotateZ(), sina, sinb, sing, Tetragonal, theBasis, theRecAngle, theRecBasis, theRecSize, theRecUnitBasis, theRecVolume, theSize, theSpaceGroup, theUnitBasis, theVolume, Triclinic, and CLHEP::Hep3Vector::unit().

◆ ~G4CrystalUnitCell()

G4CrystalUnitCell::~G4CrystalUnitCell ( )

virtual

Definition at line 145 of file G4CrystalUnitCell.cc.

145{;}

Member Function Documentation

◆ ComputeCellVolume()

G4double G4CrystalUnitCell::ComputeCellVolume ( )

Definition at line 386 of file G4CrystalUnitCell.cc.

                                             {
    G4double a = theSize[0], b = theSize[1], c = theSize[2];
    
    switch(GetLatticeSystem())
    {
        case Amorphous:
            return 0.;
            break;
        case Cubic:
            return a * a * a;
            break;
        case Tetragonal:
            return a * a * c;
            break;
        case Orthorhombic:
            return a * b * c;
            break;
        case Rhombohedral:
            return a*a*a*std::sqrt(1.-3.*cosa*cosa+2.*cosa*cosa*cosa);
            break;
        case Monoclinic:
            return a*b*c*sinb;
            break;
        case Triclinic:
            return a*b*c*std::sqrt(1.-cosa*cosa-cosb*cosb-cosg*cosg*2.*cosa*cosb*cosg);
            break;
        case Hexagonal:
            return  std::sqrt(3.0)/2.*a*a*c;
            break;
        default:
            break;
    }
    
    return 0.;
}

References Amorphous, cosa, cosb, cosg, Cubic, GetLatticeSystem(), Hexagonal, Monoclinic, Orthorhombic, Rhombohedral, sinb, Tetragonal, theSize, and Triclinic.

Referenced by G4CrystalUnitCell().

◆ FillAmorphous()

G4bool G4CrystalUnitCell::FillAmorphous ( G4double Cij[6][6] ) const

private

Definition at line 264 of file G4CrystalUnitCell.cc.

                                                                {
    Cij[3][3] = 0.5*(Cij[0][0]-Cij[0][1]);
    return true;
}

Referenced by FillElReduced().

◆ FillAtomicPos()

G4bool G4CrystalUnitCell::FillAtomicPos	(	G4ThreeVector &	pos,
		std::vector< G4ThreeVector > &	vecout
	)

Definition at line 217 of file G4CrystalUnitCell.cc.

                                                                                             {
    FillAtomicUnitPos(posin,vecout);
    for(auto &vec:vecout){
        vec.setX(vec.x()*theSize[0]);
        vec.setY(vec.y()*theSize[1]);
        vec.setZ(vec.z()*theSize[2]);
    }
    return true;
}

References FillAtomicUnitPos(), and theSize.

Referenced by G4CrystalExtension::GetAtomPos().

◆ FillAtomicUnitPos()

G4bool G4CrystalUnitCell::FillAtomicUnitPos	(	G4ThreeVector &	pos,
		std::vector< G4ThreeVector > &	vecout
	)

Definition at line 207 of file G4CrystalUnitCell.cc.

                                                                                               {
    // Just for testing the infrastructure
    G4ThreeVector aaa = pos;
    vecout.push_back(aaa);
    vecout.push_back(G4ThreeVector(2.,5.,3.));
    return true;
}

References pos.

Referenced by FillAtomicPos().

◆ FillCubic()

G4bool G4CrystalUnitCell::FillCubic ( G4double Cij[6][6] ) const

private

Definition at line 271 of file G4CrystalUnitCell.cc.

                                                            {
    G4double C11=Cij[0][0], C12=Cij[0][1], C44=Cij[3][3];
    
    for (size_t i=0; i<6; i++) {
        for (size_t j=i; j<6; j++) {
            if (i<3 && j<3) Cij[i][j] = (i==j) ? C11 : C12;
            else if (i==j && i>=3) Cij[i][i] = C44;
            else Cij[i][j] = 0.;
        }
    }
    
    ReflectElReduced(Cij);
    
    return (C11!=0. && C12!=0. && C44!=0.);
}

References ReflectElReduced().

Referenced by FillElReduced().

◆ FillElReduced()

G4bool G4CrystalUnitCell::FillElReduced ( G4double Cij[6][6] )

Definition at line 229 of file G4CrystalUnitCell.cc.

                                                          {
    switch (GetLatticeSystem()) {
        case Amorphous:
            return FillAmorphous(Cij);
            break;
        case Cubic: // Cubic, C44 set
            return FillCubic(Cij);
            break;
        case Tetragonal:
            return FillTetragonal(Cij);
            break;
        case Orthorhombic:
            return FillOrthorhombic(Cij);
            break;
        case Rhombohedral:
            return FillRhombohedral(Cij);
            break;
        case Monoclinic:
            return FillMonoclinic(Cij);
            break;
        case Triclinic:
            return FillTriclinic(Cij);
            break;
        case Hexagonal:  // Tetragonal, C16=0
            return FillHexagonal(Cij);
            break;
        default:
            break;
    }
    
    return false;
}

References Amorphous, Cubic, FillAmorphous(), FillCubic(), FillHexagonal(), FillMonoclinic(), FillOrthorhombic(), FillRhombohedral(), FillTetragonal(), FillTriclinic(), GetLatticeSystem(), Hexagonal, Monoclinic, Orthorhombic, Rhombohedral, Tetragonal, and Triclinic.

◆ FillHexagonal()

G4bool G4CrystalUnitCell::FillHexagonal ( G4double Cij[6][6] ) const

private

Definition at line 366 of file G4CrystalUnitCell.cc.

                                                                {
    Cij[0][5] = 0.;
    Cij[4][5] = 0.5*(Cij[0][0] - Cij[0][1]);
    return true;
}

Referenced by FillElReduced().

◆ FillMonoclinic()

G4bool G4CrystalUnitCell::FillMonoclinic ( G4double Cij[6][6] ) const

private

Definition at line 340 of file G4CrystalUnitCell.cc.

                                                                 {
    // The monoclinic matrix has 13 independent elements with no degeneracies
    // Sanity condition is same as orthorhombic, plus C45, C(1,2,3)6
    
    return (FillOrthorhombic(Cij) && Cij[0][5]!=0. && Cij[1][5]!=0. &&
            Cij[2][5] != 0. && Cij[3][4]!=0.);
}

References FillOrthorhombic().

Referenced by FillElReduced().

◆ FillOrthorhombic()

G4bool G4CrystalUnitCell::FillOrthorhombic ( G4double Cij[6][6] ) const

private

Definition at line 306 of file G4CrystalUnitCell.cc.

                                                                   {
    // No degenerate elements; just check for all non-zero
    ReflectElReduced(Cij);
    
    G4bool good = true;
    for (size_t i=0; i<6; i++) {
        for (size_t j=i+1; j<3; j++)
            good &= (Cij[i][j] != 0);
    }
    
    return good;
}

References ReflectElReduced().

Referenced by FillElReduced(), and FillMonoclinic().

◆ FillRhombohedral()

G4bool G4CrystalUnitCell::FillRhombohedral ( G4double Cij[6][6] ) const

private

Definition at line 321 of file G4CrystalUnitCell.cc.

                                                                   {
    G4double C11=Cij[0][0], C12=Cij[0][1], C13=Cij[0][2], C14=Cij[0][3];
    G4double C15=Cij[0][4], C33=Cij[2][2], C44=Cij[3][3], C66=0.5*(C11-C12);
    
    Cij[1][1] = C11;    // Copy small number of individual elements
    Cij[1][2] = C13;
    Cij[1][3] = -C14;
    Cij[1][4] = -C15;
    Cij[3][5] = -C15;
    Cij[4][4] = C44;
    Cij[4][5] = C14;
    
    // NOTE:  C15 may be zero (c.f. rhombohedral(I) vs. (II))
    return (C11!=0 && C12!=0 && C13!=0 && C14!=0. &&
            C33!=0. && C44!=0. && C66!=0.);
}

Referenced by FillElReduced().

◆ FillTetragonal()

G4bool G4CrystalUnitCell::FillTetragonal ( G4double Cij[6][6] ) const

private

Definition at line 289 of file G4CrystalUnitCell.cc.

                                                                 {
    G4double C11=Cij[0][0], C12=Cij[0][1], C13=Cij[0][2], C16=Cij[0][5];
    G4double C33=Cij[2][2], C44=Cij[3][3], C66=Cij[5][5];
    
    Cij[1][1] = C11;    // Copy small number of individual elements
    Cij[1][2] = C13;
    Cij[1][5] = -C16;
    Cij[4][4] = C44;
    
    ReflectElReduced(Cij);
    
    // NOTE:  Do not test for C16 != 0., to allow calling from Hexagonal
    return (C11!=0. && C12!=0. && C13!=0. && C33!=0. && C44!=0. && C66!=0.);
}

References ReflectElReduced().

Referenced by FillElReduced().

◆ FillTriclinic()

G4bool G4CrystalUnitCell::FillTriclinic ( G4double Cij[6][6] ) const

private

Definition at line 350 of file G4CrystalUnitCell.cc.

                                                                {
    // The triclinic matrix has the entire upper half filled (21 elements)
    
    ReflectElReduced(Cij);
    
    G4bool good = true;
    for (size_t i=0; i<6; i++) {
        for (size_t j=i; j<6; j++) good &= (Cij[i][j] != 0);
    }
    
    return good;
}

References ReflectElReduced().

Referenced by FillElReduced().

◆ GetAngle()

G4ThreeVector G4CrystalUnitCell::GetAngle ( ) const

inline

Definition at line 102 of file G4CrystalUnitCell.hh.

102{return theAngle;}

References theAngle.

◆ GetBasis()

const G4ThreeVector & G4CrystalUnitCell::GetBasis ( G4int idx ) const

Definition at line 180 of file G4CrystalUnitCell.cc.

                                                                {
    return (idx>=0 && idx<3 ? theBasis[idx] : nullVec);
}

References nullVec, and theBasis.

Referenced by G4LogicalCrystalVolume::GetBasis().

◆ GetBravaisLattice() [1/2]

theBravaisLatticeType G4CrystalUnitCell::GetBravaisLattice ( )

inline

Definition at line 74 of file G4CrystalUnitCell.hh.

                                             {
        return GetBravaisLattice(theSpaceGroup);
    }

References GetBravaisLattice(), and theSpaceGroup.

Referenced by GetBravaisLattice().

◆ GetBravaisLattice() [2/2]

theBravaisLatticeType G4CrystalUnitCell::GetBravaisLattice ( G4int aGroup )

private

◆ GetIntCosAng()

G4double G4CrystalUnitCell::GetIntCosAng	(	G4int	h1,
		G4int	k1,
		G4int	l1,
		G4int	h2,
		G4int	k2,
		G4int	l2
	)

Definition at line 550 of file G4CrystalUnitCell.cc.

                                                  {
 
    /* Reference:
     Table 2.4, pag. 65
     
     @Inbook{Kelly2012,
     author="Anthony A. Kelly and Kevin M. Knowles",
     title="Appendix 3 Interplanar Spacings and Interplanar Angles",
     bookTitle="Crystallography and Crystal Defects, 2nd Edition",
     year="2012",
     publisher="John Wiley & Sons, Ltd.",
     isbn="978-0-470-75014-8",
     doi="10.1002/9781119961468",
     url="http://onlinelibrary.wiley.com/book/10.1002/9781119961468"
     }
     */
    
    G4double a = theRecSize[0], b = theRecSize[1], c = theRecSize[2];
    G4double a2 = a*a, b2 = b*b, c2 = c*c;
    G4double dsp1dsp2;
    switch(GetLatticeSystem())
    {
        case Amorphous:
            return 0.;
            break;
        case Cubic:
            return (h1*h2 + k1*k2 + l1+l2) / (std::sqrt(h1*h1 + k1*k1 + l1*l1) * std::sqrt(h2*h2 + k2*k2 + l2*l2));
            break;
        case Tetragonal:
            dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
            return 0. ;
            break;
        case Orthorhombic:
            dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
            return dsp1dsp2 * (h1*h2*a2 + k1*k2*a2 + l1*l2*c2);
            break;
        case Rhombohedral:
            dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
            return dsp1dsp2 * (h1*h2*a2 + k1*k2*b2 + l1*l2*c2+
                               (k1*l2+k2*l1)*b*c*cosar+
                               (h1*l2+h2*l1)*a*c*cosbr+
                               (h1*k2+h2*k1)*a*b*cosgr);
            break;
        case Monoclinic:
            dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
            return dsp1dsp2 * (h1*h2*a2 + k1*k2*b2 + l1*l2*c2+
                               (k1*l2+k2*l1)*b*c*cosar+
                               (h1*l2+h2*l1)*a*c*cosbr+
                               (h1*k2+h2*k1)*a*b*cosgr);
            break;
        case Triclinic:
            dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
            return dsp1dsp2 * (h1*h2*a2 + k1*k2*b2 + l1*l2*c2+
                               (k1*l2+k2*l1)*b*c*cosar+
                               (h1*l2+h2*l1)*a*c*cosbr+
                               (h1*k2+h2*k1)*a*b*cosgr);
            break;
        case Hexagonal:
            dsp1dsp2 = std::sqrt(GetIntSp2(h1,k1,l1)*GetIntSp2(h2,k2,l2));
            return dsp1dsp2 *( (h1*h2 + k1*k2 + 0.5*(h1*k2+k1*h2))*a2 + l1*l2*c2);
            break;
        default:
            break;
    }
 
    return 0.;
}

References Amorphous, cosar, cosbr, cosgr, Cubic, GetIntSp2(), GetLatticeSystem(), Hexagonal, Monoclinic, Orthorhombic, Rhombohedral, Tetragonal, theRecSize, and Triclinic.

◆ GetIntSp2()

G4double G4CrystalUnitCell::GetIntSp2	(	G4int	h,
		G4int	k,
		G4int	l
	)

Definition at line 424 of file G4CrystalUnitCell.cc.

                                              {
    
    /* Reference:
     Table 2.4, pag. 65
     
     @Inbook{Ladd2003,
     author="Ladd, Mark and Palmer, Rex",
     title="Lattices and Space-Group Theory",
     bookTitle="Structure Determination by X-ray Crystallography",
     year="2003",
     publisher="Springer US",
     address="Boston, MA",
     pages="51--116",
     isbn="978-1-4615-0101-5",
     doi="10.1007/978-1-4615-0101-5_2",
     url="http://dx.doi.org/10.1007/978-1-4615-0101-5_2"
     }
    */
    
    G4double a = theSize[0], b = theSize[1], c = theSize[2];
    G4double a2 = a*a, b2 = b*b, c2 = c*c;
    G4double h2 = h*h, k2 = k*k, l2 = l*l;
    
    G4double cos2a,sin2a,sin2b;
    G4double R,T;
    
    switch(GetLatticeSystem())
    {
        case Amorphous:
            return 0.;
            break;
        case Cubic:
            return a2 / ( h2+k2+l2 );
            break;
        case Tetragonal:
            return 1.0 / ( (h2 + k2)/a2 + l2/c2 );
            break;
        case Orthorhombic:
            return 1.0 / ( h2/a2 + k2/b2 + l2/c2 );
            break;
        case Rhombohedral:
            cos2a=cosa*cosa; sin2a=sina*sina;
            T = h2+k2+l2+2.*(h*k+k*l+h*l) * ((cos2a-cosa)/sin2a);
            R = sin2a / (1. - 3*cos2a + 2.*cos2a*cosa);
            return a*a / (T*R);
            break;
        case Monoclinic:
            sin2b=sinb*sinb;
            return 1./(1./sin2b * (h2/a2+l2/c2-2*h*l*cosb/(a*c)) + k2/b2);
            break;
        case Triclinic:
            return 1./GetRecIntSp2(h,k,l);
            break;
        case Hexagonal:
            return 1. / ( (4.*(h2+k2+h*k) / (3.*a2)) + l2/c2 );
            break;
        default:
            break;
    }
 
    return 0.;
}

References Amorphous, cosa, cosb, Cubic, GetLatticeSystem(), GetRecIntSp2(), Hexagonal, Monoclinic, Orthorhombic, Rhombohedral, sina, sinb, Tetragonal, theSize, and Triclinic.

Referenced by GetIntCosAng().

◆ GetLatticeSystem() [1/2]

theLatticeSystemType G4CrystalUnitCell::GetLatticeSystem ( )

inline

Definition at line 71 of file G4CrystalUnitCell.hh.

                                           {
        return GetLatticeSystem(theSpaceGroup);
    }

References GetLatticeSystem(), and theSpaceGroup.

Referenced by ComputeCellVolume(), FillElReduced(), G4CrystalUnitCell(), GetIntCosAng(), GetIntSp2(), GetLatticeSystem(), and GetRecIntSp2().

◆ GetLatticeSystem() [2/2]

theLatticeSystemType G4CrystalUnitCell::GetLatticeSystem ( G4int aGroup )

private

Definition at line 149 of file G4CrystalUnitCell.cc.

                                                                    {
    
    if(     aGroup >=   1 && aGroup <=  2 )  {return Triclinic;}
    else if(aGroup >=   3 && aGroup <= 15 )  {return Monoclinic;}
    else if(aGroup >=  16 && aGroup <= 74 )  {return Orthorhombic;}
    else if(aGroup >=  75 && aGroup <= 142)  {return Tetragonal;}
    else if(aGroup == 146 || aGroup == 148 ||
            aGroup == 155 || aGroup == 160 ||
            aGroup == 161 || aGroup == 166 ||
            aGroup == 167)                   {return Rhombohedral;}
    else if(aGroup >= 143 && aGroup <= 167)  {return Hexagonal;}
    else if(aGroup >= 168 && aGroup <= 194)  {return Hexagonal;}
    else if(aGroup >= 195 && aGroup <= 230)  {return Cubic;}
    
    return Amorphous;
}

References Amorphous, Cubic, Hexagonal, Monoclinic, Orthorhombic, Rhombohedral, Tetragonal, and Triclinic.

◆ GetRecAngle()

G4ThreeVector G4CrystalUnitCell::GetRecAngle ( ) const

inline

Definition at line 118 of file G4CrystalUnitCell.hh.

118{return theRecAngle;}

References theRecAngle.

◆ GetRecBasis()

const G4ThreeVector & G4CrystalUnitCell::GetRecBasis ( G4int idx ) const

Definition at line 192 of file G4CrystalUnitCell.cc.

                                                                   {
    return (idx>=0 && idx<3 ? theRecBasis[idx] : nullVec);
}

References nullVec, and theRecBasis.

◆ GetRecIntSp2()

G4double G4CrystalUnitCell::GetRecIntSp2	(	G4int	h,
		G4int	k,
		G4int	l
	)

Definition at line 491 of file G4CrystalUnitCell.cc.

                                                 {
    /* Reference:
     Table 2.4, pag. 65
     
     @Inbook{Ladd2003,
     author="Ladd, Mark and Palmer, Rex",
     title="Lattices and Space-Group Theory",
     bookTitle="Structure Determination by X-ray Crystallography",
     year="2003",
     publisher="Springer US",
     address="Boston, MA",
     pages="51--116",
     isbn="978-1-4615-0101-5",
     doi="10.1007/978-1-4615-0101-5_2",
     url="http://dx.doi.org/10.1007/978-1-4615-0101-5_2"
     }
     */
 
    G4double a = theRecSize[0], b = theRecSize[1], c = theRecSize[2];
    G4double a2 = a*a, b2 = b*b, c2 = c*c;
    G4double h2 = h*h, k2 = k*k, l2 = l*l;
 
    switch(GetLatticeSystem())
    {
        case Amorphous:
            return 0.;
            break;
        case Cubic:
            return a2 * (h2+k2+l2);
            break;
        case Tetragonal:
            return (h2+k2)*a2 + l2*c2 ;
            break;
        case Orthorhombic:
            return h2*a2 + k2+b2 + h2*c2;
            break;
        case Rhombohedral:
            return (h2+k2+l2+2.*(h*k+k*l+h*l) * cosar)*a2;
            break;
        case Monoclinic:
            return h2*a2+k2*b2+l2*c2+2.*h*l*a*c*cosbr;
            break;
        case Triclinic:
            return h2*a2+k2*b2+l2*c2+2.*k*l*b*c*cosar+2.*l*h*c*a*cosbr+2.*h*k*a*b*cosgr;
            break;
        case Hexagonal:
            return (h2+k2+h*k)*a2 + l2*c2;
            break;
        default:
            break;
    }
    
    return 0.;
}

References Amorphous, cosar, cosbr, cosgr, Cubic, GetLatticeSystem(), Hexagonal, Monoclinic, Orthorhombic, Rhombohedral, Tetragonal, theRecSize, and Triclinic.

Referenced by GetIntSp2().

◆ GetRecSize()

G4ThreeVector G4CrystalUnitCell::GetRecSize ( ) const

inline

Definition at line 117 of file G4CrystalUnitCell.hh.

117{return theRecSize;}

References theRecSize.

◆ GetRecUnitBasis()

const G4ThreeVector & G4CrystalUnitCell::GetRecUnitBasis ( G4int idx ) const

Definition at line 186 of file G4CrystalUnitCell.cc.

                                                                       {
    return (idx>=0 && idx<3 ? theRecUnitBasis[idx] : nullVec);
}

References nullVec, and theRecUnitBasis.

◆ GetRecVolume()

G4double G4CrystalUnitCell::GetRecVolume ( ) const

inline

Definition at line 152 of file G4CrystalUnitCell.hh.

152{return theRecVolume;} //get the stored volume

References theRecVolume.

◆ GetSize()

G4ThreeVector G4CrystalUnitCell::GetSize ( ) const

inline

Definition at line 101 of file G4CrystalUnitCell.hh.

101{return theSize;}

References theSize.

◆ GetSpaceGroup()

G4int G4CrystalUnitCell::GetSpaceGroup ( ) const

inline

Definition at line 63 of file G4CrystalUnitCell.hh.

63{return theSpaceGroup;};

References theSpaceGroup.

◆ GetUnitBasis()

const G4ThreeVector & G4CrystalUnitCell::GetUnitBasis ( G4int idx ) const

Definition at line 174 of file G4CrystalUnitCell.cc.

                                                                    {
    return (idx>=0 && idx<3 ? theUnitBasis[idx] : nullVec);
}

References nullVec, and theUnitBasis.

◆ GetUnitBasisTrigonal()

G4ThreeVector G4CrystalUnitCell::GetUnitBasisTrigonal ( )

Definition at line 198 of file G4CrystalUnitCell.cc.

                                                     {
    // Z' axis computed by hand to get both opening angles right
    // X'.Z' = cos(alpha), Y'.Z' = cos(beta), solve for Z' components
    G4double x3=cosa, y3=(cosb-cosa*cosg)/sing, z3=std::sqrt(1.-x3*x3-y3*y3);
    return G4ThreeVector(x3, y3, z3).unit();
}

References cosa, cosb, cosg, sing, and CLHEP::Hep3Vector::unit().

◆ GetVolume()

G4double G4CrystalUnitCell::GetVolume ( ) const

inline

Definition at line 151 of file G4CrystalUnitCell.hh.

151{return theVolume;} //get the stored volume

References theVolume.

◆ ReflectElReduced()

G4bool G4CrystalUnitCell::ReflectElReduced ( G4double Cij[6][6] ) const

private

Definition at line 375 of file G4CrystalUnitCell.cc.

                                                                   {
    for (size_t i=1; i<6; i++) {
        for (size_t j=i+1; j<6; j++) {
            Cij[j][i] = Cij[i][j];
        }
    }
    return true;
}

Referenced by FillCubic(), FillOrthorhombic(), FillTetragonal(), and FillTriclinic().

◆ SetSpaceGroup()

void G4CrystalUnitCell::SetSpaceGroup ( G4int aInt )

inline

Definition at line 64 of file G4CrystalUnitCell.hh.

64{theSpaceGroup=aInt;};

References theSpaceGroup.

Field Documentation

◆ cosa

G4double G4CrystalUnitCell::cosa

private

< struct from SgInfo library needed for further calculations see SgInfo documentation on http://cci.lbl.gov/sginfo/

Definition at line 83 of file G4CrystalUnitCell.hh.

Referenced by ComputeCellVolume(), G4CrystalUnitCell(), GetIntSp2(), and GetUnitBasisTrigonal().

◆ cosar

G4double G4CrystalUnitCell::cosar

private

Definition at line 85 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), GetIntCosAng(), and GetRecIntSp2().

◆ cosb

G4double G4CrystalUnitCell::cosb

private

Definition at line 83 of file G4CrystalUnitCell.hh.

Referenced by ComputeCellVolume(), G4CrystalUnitCell(), GetIntSp2(), and GetUnitBasisTrigonal().

◆ cosbr

G4double G4CrystalUnitCell::cosbr

private

Definition at line 85 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), GetIntCosAng(), and GetRecIntSp2().

◆ cosg

G4double G4CrystalUnitCell::cosg

private

Definition at line 83 of file G4CrystalUnitCell.hh.

Referenced by ComputeCellVolume(), G4CrystalUnitCell(), and GetUnitBasisTrigonal().

◆ cosgr

G4double G4CrystalUnitCell::cosgr

private

Definition at line 85 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), GetIntCosAng(), and GetRecIntSp2().

◆ nullVec

G4ThreeVector G4CrystalUnitCell::nullVec

protected

Definition at line 91 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), GetBasis(), GetRecBasis(), GetRecUnitBasis(), and GetUnitBasis().

◆ sina

G4double G4CrystalUnitCell::sina

private

Definition at line 84 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), and GetIntSp2().

◆ sinb

G4double G4CrystalUnitCell::sinb

private

Definition at line 84 of file G4CrystalUnitCell.hh.

Referenced by ComputeCellVolume(), G4CrystalUnitCell(), and GetIntSp2().

◆ sing

G4double G4CrystalUnitCell::sing

private

Definition at line 84 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), and GetUnitBasisTrigonal().

◆ theAngle

G4ThreeVector G4CrystalUnitCell::theAngle

protected

Definition at line 94 of file G4CrystalUnitCell.hh.

Referenced by GetAngle().

◆ theBasis

G4ThreeVector G4CrystalUnitCell::theBasis[3]

protected

Definition at line 96 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), and GetBasis().

◆ theRecAngle

G4ThreeVector G4CrystalUnitCell::theRecAngle

protected

Definition at line 110 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), and GetRecAngle().

◆ theRecBasis

G4ThreeVector G4CrystalUnitCell::theRecBasis[3]

protected

Definition at line 112 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), and GetRecBasis().

◆ theRecSize

G4ThreeVector G4CrystalUnitCell::theRecSize

protected

Definition at line 109 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), GetIntCosAng(), GetRecIntSp2(), and GetRecSize().

◆ theRecUnitBasis

G4ThreeVector G4CrystalUnitCell::theRecUnitBasis[3]

protected

Definition at line 111 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), and GetRecUnitBasis().

◆ theRecVolume

G4double G4CrystalUnitCell::theRecVolume

private

Definition at line 156 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), and GetRecVolume().

◆ theSize

G4ThreeVector G4CrystalUnitCell::theSize

protected

Definition at line 93 of file G4CrystalUnitCell.hh.

Referenced by ComputeCellVolume(), FillAtomicPos(), G4CrystalUnitCell(), GetIntSp2(), and GetSize().

◆ theSpaceGroup

G4int G4CrystalUnitCell::theSpaceGroup

private

Definition at line 61 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), GetBravaisLattice(), GetLatticeSystem(), GetSpaceGroup(), and SetSpaceGroup().

◆ theUnitBasis

G4ThreeVector G4CrystalUnitCell::theUnitBasis[3]

protected

Definition at line 95 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), and GetUnitBasis().

◆ theVolume

G4double G4CrystalUnitCell::theVolume

private

Definition at line 155 of file G4CrystalUnitCell.hh.

Referenced by G4CrystalUnitCell(), and GetVolume().

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

source/materials/include/G4CrystalUnitCell.hh
source/materials/src/G4CrystalUnitCell.cc

Public Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ G4CrystalUnitCell()

◆ ~G4CrystalUnitCell()

Member Function Documentation

◆ ComputeCellVolume()

◆ FillAmorphous()

◆ FillAtomicPos()

◆ FillAtomicUnitPos()

◆ FillCubic()

◆ FillElReduced()

◆ FillHexagonal()

◆ FillMonoclinic()

◆ FillOrthorhombic()

◆ FillRhombohedral()

◆ FillTetragonal()

◆ FillTriclinic()

◆ GetAngle()

◆ GetBasis()

◆ GetBravaisLattice() [1/2]

◆ GetBravaisLattice() [2/2]

◆ GetIntCosAng()

◆ GetIntSp2()

◆ GetLatticeSystem() [1/2]

◆ GetLatticeSystem() [2/2]

◆ GetRecAngle()

◆ GetRecBasis()

◆ GetRecIntSp2()

◆ GetRecSize()

◆ GetRecUnitBasis()

◆ GetRecVolume()

◆ GetSize()

◆ GetSpaceGroup()

◆ GetUnitBasis()

◆ GetUnitBasisTrigonal()

◆ GetVolume()

◆ ReflectElReduced()

◆ SetSpaceGroup()

Field Documentation

◆ cosa

◆ cosar

◆ cosb

◆ cosbr

◆ cosg

◆ cosgr

◆ nullVec

◆ sina

◆ sinb

◆ sing

◆ theAngle

◆ theBasis

◆ theRecAngle

◆ theRecBasis

◆ theRecSize

◆ theRecUnitBasis

◆ theRecVolume

◆ theSize

◆ theSpaceGroup

◆ theUnitBasis

◆ theVolume