include/Geant4/G4CrystalUnitCell.hh

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0025
0026 //---------------------------------------------------------------
0027 //
0028 // G4CrystalUnitCell
0029 //
0030 // Class Description:
0031 //
0032
0033 #ifndef G4CrystalUnitCell_H
0034 #define G4CrystalUnitCell_H 1
0035
0036 #include "G4ThreeVector.hh"
0037 #include "globals.hh"
0038
0039 #include "G4CrystalBravaisLattices.h"
0040 #include "G4CrystalLatticeSystems.h"
0041
0042 #include <vector>
0043
0044 class G4CrystalUnitCell
0045 {
0046  public:
0047   G4CrystalUnitCell(G4double sizeA, G4double sizeB, G4double sizeC, G4double alpha, G4double beta,
0048     G4double gamma, G4int spacegroup);
0049
0050   virtual ~G4CrystalUnitCell() = default;
0051
0052   inline G4int GetSpaceGroup() const { return theSpaceGroup; };
0053   inline void SetSpaceGroup(G4int aInt) { theSpaceGroup = aInt; };
0054
0055   theLatticeSystemType GetLatticeSystem() { return GetLatticeSystem(theSpaceGroup); }
0056   theBravaisLatticeType GetBravaisLattice() { return GetBravaisLattice(theSpaceGroup); }
0057
0058   const G4ThreeVector& GetBasis(G4int idx) const;
0059   const G4ThreeVector& GetUnitBasis(G4int idx) const;
0060   inline G4ThreeVector GetSize() const { return theSize; }
0061   inline G4ThreeVector GetAngle() const { return theAngle; }
0062
0063   // return theUnitBase[2] vector
0064   G4ThreeVector GetUnitBasisTrigonal();
0065
0066   const G4ThreeVector& GetRecBasis(G4int idx) const;
0067   const G4ThreeVector& GetRecUnitBasis(G4int idx) const;
0068   inline G4ThreeVector GetRecSize() const { return theRecSize; }
0069   inline G4ThreeVector GetRecAngle() const { return theRecAngle; }
0070
0071   // Methods to populate atom position in the lattice from the basis
0072   // and the unit basis
0073   G4bool FillAtomicUnitPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
0074   G4bool FillAtomicPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
0075
0076   // Methods to populate elasticity and reduced elasticity tensors
0077   G4bool FillElReduced(G4double Cij[6][6]);
0078
0079   // The volumes of the cell
0080   G4double ComputeCellVolume();  // compute and store the volume
0081
0082   inline G4double GetVolume() const { return theVolume; }  // get the stored volume
0083   inline G4double GetRecVolume() const { return theRecVolume; }  // get the stored volume
0084
0085   // Squared Reciprocal and direct interplanar spacing
0086   G4double GetIntSp2(G4int h, G4int k,
0087     G4int l);  // squared interplanar spacing
0088
0089   G4double GetRecIntSp2(G4int h, G4int k,
0090     G4int l);  // squared reciprocal interplanar spacing
0091
0092   G4double GetIntCosAng(G4int h1, G4int k1, G4int l1, G4int h2, G4int k2,
0093     G4int l2);  // cosine of the angle between two planes
0094
0095  protected:
0096   G4ThreeVector nullVec;  // Size and angles of the crystalline unit cell
0097
0098   G4ThreeVector theSize;  // cell sizes
0099   G4ThreeVector theAngle;  // cell angles
0100   G4ThreeVector theUnitBasis[3];  // Basis unit vectors in direct orientation
0101   G4ThreeVector theBasis[3];  // Basis vectors in direct orientation
0102   //
0103   // Reciprocal size and angles of the crystalline unit cell
0104   //
0105   G4ThreeVector theRecSize;  // reciprocal cell sizes
0106   G4ThreeVector theRecAngle;  // reciprocal cell angles
0107   G4ThreeVector theRecUnitBasis[3];  // Basis unit vectors in reciprocal orientation
0108   G4ThreeVector theRecBasis[3];  // Basis vectors in reciprocal orientation
0109
0110  private:
0111   theLatticeSystemType GetLatticeSystem(G4int aGroup);
0112   theBravaisLatticeType GetBravaisLattice(G4int aGroup);
0113   G4bool FillAmorphous(G4double Cij[6][6]) const;
0114   G4bool FillCubic(G4double Cij[6][6]) const;
0115   G4bool FillTetragonal(G4double Cij[6][6]) const;
0116   G4bool FillOrthorhombic(G4double Cij[6][6]) const;
0117   G4bool FillRhombohedral(G4double Cij[6][6]) const;
0118   G4bool FillMonoclinic(G4double Cij[6][6]) const;
0119   G4bool FillTriclinic(G4double Cij[6][6]) const;
0120   G4bool FillHexagonal(G4double Cij[6][6]) const;
0121
0122   G4bool ReflectElReduced(G4double Cij[6][6]) const;
0123
0124  private:
0125   G4int theSpaceGroup;  //
0126
0127   G4double cosa, cosb, cosg;
0128   G4double sina, sinb, sing;
0129   G4double cosar, cosbr, cosgr;
0130
0131   G4double theVolume;  // the cell volume
0132   G4double theRecVolume;  // the cell volume
0133 };
0134
0135 #endif