Gabriele Cosmo
181 lines
6.2 KiB
C++
181 lines
6.2 KiB
C++
//
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// ********************************************************************
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// * License and Disclaimer *
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// * *
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// * The Geant4 software is copyright of the Copyright Holders of *
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// * the Geant4 Collaboration. It is provided under the terms and *
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// * conditions of the Geant4 Software License, included in the file *
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// * LICENSE and available at http://cern.ch/geant4/license . These *
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// * include a list of copyright holders. *
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// * *
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// * Neither the authors of this software system, nor their employing *
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// * institutes,nor the agencies providing financial support for this *
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// * work make any representation or warranty, express or implied, *
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// * regarding this software system or assume any liability for its *
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// * use. Please see the license in the file LICENSE and URL above *
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// * for the full disclaimer and the limitation of liability. *
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// * *
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// * This code implementation is the result of the scientific and *
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// * technical work of the GEANT4 collaboration. *
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// * By using, copying, modifying or distributing the software (or *
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// * any work based on the software) you agree to acknowledge its *
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// * use in resulting scientific publications, and indicate your *
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// * acceptance of all terms of the Geant4 Software license. *
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// ********************************************************************
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//
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//
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//
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//
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//---------------------------------------------------------------
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//
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// G4CrystalUnitCell
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//
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// Class Description:
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//
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#ifndef G4CrystalUnitCell_H
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#define G4CrystalUnitCell_H 1
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#include "globals.hh"
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#include <vector>
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#include "G4ThreeVector.hh"
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#include "G4CrystalBravaisLattices.h"
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#include "G4CrystalLatticeSystems.h"
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//#include "sginfo.h"
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class G4CrystalUnitCell
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{
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public:
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G4CrystalUnitCell(G4double sizeA,
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G4double sizeB,
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G4double sizeC,
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G4double alpha,
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G4double beta,
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G4double gamma,
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G4int spacegroup);
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virtual ~G4CrystalUnitCell();
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private:
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G4int theSpaceGroup; //
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public:
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inline G4int GetSpaceGroup() const {return theSpaceGroup;};
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inline void SetSpaceGroup(G4int aInt) {theSpaceGroup=aInt;};
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private:
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theLatticeSystemType GetLatticeSystem(G4int aGroup);
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theBravaisLatticeType GetBravaisLattice(G4int aGroup);
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public:
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theLatticeSystemType GetLatticeSystem(){
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return GetLatticeSystem(theSpaceGroup);
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}
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theBravaisLatticeType GetBravaisLattice(){
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return GetBravaisLattice(theSpaceGroup);
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}
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private:
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//T_SgInfo SgInfo;
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/*!< struct from SgInfo library needed for further calculations
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see SgInfo documentation on http://cci.lbl.gov/sginfo/ */
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private:
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G4double cosa,cosb,cosg;
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G4double sina,sinb,sing;
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G4double cosar,cosbr,cosgr;
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//
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// Size and angles of the crystalline unit cell
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//
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protected:
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G4ThreeVector nullVec;
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G4ThreeVector theSize; // cell sizes
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G4ThreeVector theAngle; // cell angles
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G4ThreeVector theUnitBasis[3]; // Basis unit vectors in direct orientation
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G4ThreeVector theBasis[3]; // Basis vectors in direct orientation
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public:
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const G4ThreeVector& GetBasis(G4int idx) const;
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const G4ThreeVector& GetUnitBasis(G4int idx) const;
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inline G4ThreeVector GetSize() const {return theSize;}
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inline G4ThreeVector GetAngle() const {return theAngle;}
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G4ThreeVector GetUnitBasisTrigonal(); // return theUnitBase[2] vector
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//
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// Reciprocal size and angles of the crystalline unit cell
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//
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protected:
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G4ThreeVector theRecSize; // reciprocal cell sizes
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G4ThreeVector theRecAngle; // reciprocal cell angles
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G4ThreeVector theRecUnitBasis[3]; // Basis unit vectors in reciprocal orientation
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G4ThreeVector theRecBasis[3]; // Basis vectors in reciprocal orientation
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public:
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const G4ThreeVector& GetRecBasis(G4int idx) const;
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const G4ThreeVector& GetRecUnitBasis(G4int idx) const;
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inline G4ThreeVector GetRecSize() const {return theRecSize;}
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inline G4ThreeVector GetRecAngle() const {return theRecAngle;}
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//
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// Methods to populate atom position in the lattice from the basis
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// and the unit basis
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//
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public:
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G4bool FillAtomicUnitPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
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G4bool FillAtomicPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
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//
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// Methods to populate elasticity and reduced elasticity tensors
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//
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public:
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G4bool FillElReduced(G4double Cij[6][6]);
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private:
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G4bool FillAmorphous(G4double Cij[6][6]) const;
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G4bool FillCubic(G4double Cij[6][6]) const;
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G4bool FillTetragonal(G4double Cij[6][6]) const;
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G4bool FillOrthorhombic(G4double Cij[6][6]) const;
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G4bool FillRhombohedral(G4double Cij[6][6]) const;
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G4bool FillMonoclinic(G4double Cij[6][6]) const;
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G4bool FillTriclinic(G4double Cij[6][6]) const;
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G4bool FillHexagonal(G4double Cij[6][6]) const;
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G4bool ReflectElReduced(G4double Cij[6][6]) const;
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//
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// The volumes of the cell
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//
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public:
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G4double ComputeCellVolume(); //compute and store the volume
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inline G4double GetVolume() const {return theVolume;} //get the stored volume
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inline G4double GetRecVolume() const {return theRecVolume;} //get the stored volume
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private:
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G4double theVolume; // the cell volume
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G4double theRecVolume; // the cell volume
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//
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// Squared Reciprocal and direct interplanar spacing
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//
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public:
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G4double GetIntSp2(G4int h,
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G4int k,
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G4int l); // squared interplanar spacing
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G4double GetRecIntSp2(G4int h,
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G4int k,
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G4int l); // squared reciprocal interplanar spacing
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G4double GetIntCosAng(G4int h1,
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G4int k1,
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G4int l1,
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G4int h2,
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G4int k2,
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G4int l2); // cosine of the angle between two planes
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};
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#endif
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