Gabriele Cosmo
136 lines
5.4 KiB
C++
136 lines
5.4 KiB
C++
//
|
|
// ********************************************************************
|
|
// * License and Disclaimer *
|
|
// * *
|
|
// * The Geant4 software is copyright of the Copyright Holders of *
|
|
// * the Geant4 Collaboration. It is provided under the terms and *
|
|
// * conditions of the Geant4 Software License, included in the file *
|
|
// * LICENSE and available at http://cern.ch/geant4/license . These *
|
|
// * include a list of copyright holders. *
|
|
// * *
|
|
// * Neither the authors of this software system, nor their employing *
|
|
// * institutes,nor the agencies providing financial support for this *
|
|
// * work make any representation or warranty, express or implied, *
|
|
// * regarding this software system or assume any liability for its *
|
|
// * use. Please see the license in the file LICENSE and URL above *
|
|
// * for the full disclaimer and the limitation of liability. *
|
|
// * *
|
|
// * This code implementation is the result of the scientific and *
|
|
// * technical work of the GEANT4 collaboration. *
|
|
// * By using, copying, modifying or distributing the software (or *
|
|
// * any work based on the software) you agree to acknowledge its *
|
|
// * use in resulting scientific publications, and indicate your *
|
|
// * acceptance of all terms of the Geant4 Software license. *
|
|
// ********************************************************************
|
|
|
|
//---------------------------------------------------------------
|
|
//
|
|
// G4CrystalUnitCell
|
|
//
|
|
// Class Description:
|
|
//
|
|
|
|
#ifndef G4CrystalUnitCell_H
|
|
#define G4CrystalUnitCell_H 1
|
|
|
|
#include "G4ThreeVector.hh"
|
|
#include "globals.hh"
|
|
|
|
#include "G4CrystalBravaisLattices.h"
|
|
#include "G4CrystalLatticeSystems.h"
|
|
|
|
#include <vector>
|
|
|
|
class G4CrystalUnitCell
|
|
{
|
|
public:
|
|
G4CrystalUnitCell(G4double sizeA, G4double sizeB, G4double sizeC, G4double alpha, G4double beta,
|
|
G4double gamma, G4int spacegroup);
|
|
|
|
virtual ~G4CrystalUnitCell() = default;
|
|
|
|
inline G4int GetSpaceGroup() const { return theSpaceGroup; };
|
|
inline void SetSpaceGroup(G4int aInt) { theSpaceGroup = aInt; };
|
|
|
|
theLatticeSystemType GetLatticeSystem() { return GetLatticeSystem(theSpaceGroup); }
|
|
theBravaisLatticeType GetBravaisLattice() { return GetBravaisLattice(theSpaceGroup); }
|
|
|
|
const G4ThreeVector& GetBasis(G4int idx) const;
|
|
const G4ThreeVector& GetUnitBasis(G4int idx) const;
|
|
inline G4ThreeVector GetSize() const { return theSize; }
|
|
inline G4ThreeVector GetAngle() const { return theAngle; }
|
|
|
|
// return theUnitBase[2] vector
|
|
G4ThreeVector GetUnitBasisTrigonal();
|
|
|
|
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 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);
|
|
|
|
// Methods to populate elasticity and reduced elasticity tensors
|
|
G4bool FillElReduced(G4double Cij[6][6]);
|
|
|
|
// 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
|