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This commit is contained in:
Gabriele Cosmo
2023-06-30 09:09:57 +02:00
parent aef78ca386
commit dd1f179cda
3780 changed files with 212808 additions and 142780 deletions
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source/materials/include/G4CrystalUnitCell.hh
+83 -128
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@@ -22,10 +22,7 @@
// * use in resulting scientific publications, and indicate your *
// * acceptance of all terms of the Geant4 Software license. *
// ********************************************************************
//
//
//
//
//---------------------------------------------------------------
//
// G4CrystalUnitCell
@@ -33,148 +30,106 @@
// Class Description:
//
#ifndef G4CrystalUnitCell_H
#define G4CrystalUnitCell_H 1
#include "globals.hh"
#include <vector>
#include "G4ThreeVector.hh"
#include "globals.hh"
#include "G4CrystalBravaisLattices.h"
#include "G4CrystalLatticeSystems.h"
//#include "sginfo.h"
#include <vector>
class G4CrystalUnitCell
{
public:
G4CrystalUnitCell(G4double sizeA,
G4double sizeB,
G4double sizeC,
G4double alpha,
G4double beta,
G4double gamma,
G4int spacegroup);
public:
G4CrystalUnitCell(G4double sizeA, G4double sizeB, G4double sizeC, G4double alpha, G4double beta,
G4double gamma, G4int spacegroup);
virtual ~G4CrystalUnitCell();
private:
G4int theSpaceGroup; //
public:
inline G4int GetSpaceGroup() const {return theSpaceGroup;};
inline void SetSpaceGroup(G4int aInt) {theSpaceGroup=aInt;};
virtual ~G4CrystalUnitCell() = default;
private:
theLatticeSystemType GetLatticeSystem(G4int aGroup);
theBravaisLatticeType GetBravaisLattice(G4int aGroup);
inline G4int GetSpaceGroup() const { return theSpaceGroup; };
inline void SetSpaceGroup(G4int aInt) { theSpaceGroup = aInt; };
public:
theLatticeSystemType GetLatticeSystem(){
return GetLatticeSystem(theSpaceGroup);
}
theBravaisLatticeType GetBravaisLattice(){
return GetBravaisLattice(theSpaceGroup);
}
theLatticeSystemType GetLatticeSystem() { return GetLatticeSystem(theSpaceGroup); }
theBravaisLatticeType GetBravaisLattice() { return GetBravaisLattice(theSpaceGroup); }
private:
//T_SgInfo SgInfo;
/*!< struct from SgInfo library needed for further calculations
see SgInfo documentation on http://cci.lbl.gov/sginfo/ */
private:
G4double cosa,cosb,cosg;
G4double sina,sinb,sing;
G4double cosar,cosbr,cosgr;
//
// Size and angles of the crystalline unit cell
//
protected:
G4ThreeVector nullVec;
G4ThreeVector theSize; // cell sizes
G4ThreeVector theAngle; // cell angles
G4ThreeVector theUnitBasis[3]; // Basis unit vectors in direct orientation
G4ThreeVector theBasis[3]; // Basis vectors in direct orientation
const G4ThreeVector& GetBasis(G4int idx) const;
const G4ThreeVector& GetUnitBasis(G4int idx) const;
inline G4ThreeVector GetSize() const { return theSize; }
inline G4ThreeVector GetAngle() const { return theAngle; }
public:
const G4ThreeVector& GetBasis(G4int idx) const;
const G4ThreeVector& GetUnitBasis(G4int idx) const;
inline G4ThreeVector GetSize() const {return theSize;}
inline G4ThreeVector GetAngle() const {return theAngle;}
G4ThreeVector GetUnitBasisTrigonal(); // return theUnitBase[2] vector
//
// Reciprocal size and angles of the crystalline unit cell
//
protected:
G4ThreeVector theRecSize; // reciprocal cell sizes
G4ThreeVector theRecAngle; // reciprocal cell angles
G4ThreeVector theRecUnitBasis[3]; // Basis unit vectors in reciprocal orientation
G4ThreeVector theRecBasis[3]; // Basis vectors in reciprocal orientation
public:
const G4ThreeVector& GetRecBasis(G4int idx) const;
const G4ThreeVector& GetRecUnitBasis(G4int idx) const;
inline G4ThreeVector GetRecSize() const {return theRecSize;}
inline G4ThreeVector GetRecAngle() const {return theRecAngle;}
// return theUnitBase[2] vector
G4ThreeVector GetUnitBasisTrigonal();
//
// Methods to populate atom position in the lattice from the basis
// and the unit basis
//
public:
G4bool FillAtomicUnitPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
G4bool FillAtomicPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
const G4ThreeVector& GetRecBasis(G4int idx) const;
const G4ThreeVector& GetRecUnitBasis(G4int idx) const;
inline G4ThreeVector GetRecSize() const { return theRecSize; }
inline G4ThreeVector GetRecAngle() const { return theRecAngle; }
//
// Methods to populate elasticity and reduced elasticity tensors
//
public:
G4bool FillElReduced(G4double Cij[6][6]);
private:
G4bool FillAmorphous(G4double Cij[6][6]) const;
G4bool FillCubic(G4double Cij[6][6]) const;
G4bool FillTetragonal(G4double Cij[6][6]) const;
G4bool FillOrthorhombic(G4double Cij[6][6]) const;
G4bool FillRhombohedral(G4double Cij[6][6]) const;
G4bool FillMonoclinic(G4double Cij[6][6]) const;
G4bool FillTriclinic(G4double Cij[6][6]) const;
G4bool FillHexagonal(G4double Cij[6][6]) const;
G4bool ReflectElReduced(G4double Cij[6][6]) const;
// Methods to populate atom position in the lattice from the basis
// and the unit basis
G4bool FillAtomicUnitPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
G4bool FillAtomicPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
//
// The volumes of the cell
//
public:
G4double ComputeCellVolume(); //compute and store the volume
// Methods to populate elasticity and reduced elasticity tensors
G4bool FillElReduced(G4double Cij[6][6]);
inline G4double GetVolume() const {return theVolume;} //get the stored volume
inline G4double GetRecVolume() const {return theRecVolume;} //get the stored volume
private:
G4double theVolume; // the cell volume
G4double theRecVolume; // the cell volume
//
// Squared Reciprocal and direct interplanar spacing
//
public:
G4double GetIntSp2(G4int h,
G4int k,
G4int l); // squared interplanar spacing
G4double GetRecIntSp2(G4int h,
G4int k,
G4int l); // squared reciprocal interplanar spacing
G4double GetIntCosAng(G4int h1,
G4int k1,
G4int l1,
G4int h2,
G4int k2,
G4int l2); // cosine of the angle between two planes
// The volumes of the cell
G4double ComputeCellVolume(); // compute and store the volume
inline G4double GetVolume() const { return theVolume; } // get the stored volume
inline G4double GetRecVolume() const { return theRecVolume; } // get the stored volume
// Squared Reciprocal and direct interplanar spacing
G4double GetIntSp2(G4int h, G4int k,
G4int l); // squared interplanar spacing
G4double GetRecIntSp2(G4int h, G4int k,
G4int l); // squared reciprocal interplanar spacing
G4double GetIntCosAng(G4int h1, G4int k1, G4int l1, G4int h2, G4int k2,
G4int l2); // cosine of the angle between two planes
protected:
G4ThreeVector nullVec; // Size and angles of the crystalline unit cell
G4ThreeVector theSize; // cell sizes
G4ThreeVector theAngle; // cell angles
G4ThreeVector theUnitBasis[3]; // Basis unit vectors in direct orientation
G4ThreeVector theBasis[3]; // Basis vectors in direct orientation
//
// Reciprocal size and angles of the crystalline unit cell
//
G4ThreeVector theRecSize; // reciprocal cell sizes
G4ThreeVector theRecAngle; // reciprocal cell angles
G4ThreeVector theRecUnitBasis[3]; // Basis unit vectors in reciprocal orientation
G4ThreeVector theRecBasis[3]; // Basis vectors in reciprocal orientation
private:
theLatticeSystemType GetLatticeSystem(G4int aGroup);
theBravaisLatticeType GetBravaisLattice(G4int aGroup);
G4bool FillAmorphous(G4double Cij[6][6]) const;
G4bool FillCubic(G4double Cij[6][6]) const;
G4bool FillTetragonal(G4double Cij[6][6]) const;
G4bool FillOrthorhombic(G4double Cij[6][6]) const;
G4bool FillRhombohedral(G4double Cij[6][6]) const;
G4bool FillMonoclinic(G4double Cij[6][6]) const;
G4bool FillTriclinic(G4double Cij[6][6]) const;
G4bool FillHexagonal(G4double Cij[6][6]) const;
G4bool ReflectElReduced(G4double Cij[6][6]) const;
private:
G4int theSpaceGroup; //
G4double cosa, cosb, cosg;
G4double sina, sinb, sing;
G4double cosar, cosbr, cosgr;
G4double theVolume; // the cell volume
G4double theRecVolume; // the cell volume
};
#endif