G4CrystalUnitCell.hh

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//---------------------------------------------------------------
//
// G4CrystalUnitCell
//
// Class Description:
//
 
 
#ifndef G4CrystalUnitCell_H
#define G4CrystalUnitCell_H 1
 
#include "globals.hh"
#include <vector>
#include "G4ThreeVector.hh"
#include "G4CrystalBravaisLattices.h"
#include "G4CrystalLatticeSystems.h"
//#include "sginfo.h"
 
class G4CrystalUnitCell
{
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;};
 
private:
    theLatticeSystemType GetLatticeSystem(G4int aGroup);
    theBravaisLatticeType GetBravaisLattice(G4int aGroup);
 
public:
    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
 
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;}
 
    //
    // 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);
 
    //
    // 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;
 
    //
    // The volumes of the cell
    //
public:
    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
    
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
    
};
 
#endif