// // ******************************************************************** // * 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 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& vecout); G4bool FillAtomicPos(G4ThreeVector& pos, std::vector& 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