include/Geant4/G4CrystalExtension.hh

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0025
0026 //---------------------------------------------------------------------------
0027 //
0028 // ClassName:   G4CrystalExtension
0029 //
0030 // Description: Contains crystal properties
0031 //
0032 // Class description:
0033 //
0034 // Extension of G4Material for the management of a crystal
0035 // structure. It has to be attached to a G4ExtendedMaterial
0036 // in order to instantiate a G4LogicalCrystalVolume.
0037 //
0038 // 21-04-16, created by E.Bagli
0039
0040 #ifndef G4CrystalExtension_HH
0041 #define G4CrystalExtension_HH 1
0042
0043 #include "G4AtomicBond.hh"
0044 #include "G4CrystalAtomBase.hh"
0045 #include "G4CrystalUnitCell.hh"
0046 #include "G4NistManager.hh"
0047 #include "G4VMaterialExtension.hh"
0048
0049 #include <vector>
0050
0051 class G4CrystalExtension : public G4VMaterialExtension
0052 {
0053  public:
0054   // Elasticity and reduced elasticity tensors
0055   using Elasticity = G4double[3][3][3][3];
0056   using ReducedElasticity = G4double[6][6];
0057
0058  public:  // with description
0059   // Constructor to create a material
0060   G4CrystalExtension(G4Material*, const G4String& name = "crystal");
0061
0062   ~G4CrystalExtension() override = default;
0063
0064   void Print() const override { ; };
0065
0066   G4Material* GetMaterial() { return fMaterial; };
0067   void SetMaterial(G4Material* aMat) { fMaterial = aMat; };
0068
0069   inline void SetUnitCell(G4CrystalUnitCell* aUC) { theUnitCell = aUC; }
0070   inline G4CrystalUnitCell* GetUnitCell() const { return theUnitCell; }
0071
0072   const Elasticity& GetElasticity() const { return fElasticity; }
0073   const ReducedElasticity& GetElReduced() const { return fElReduced; }
0074
0075   G4double GetCijkl(G4int i, G4int j, G4int k, G4int l) const { return fElasticity[i][j][k][l]; }
0076
0077   // Reduced elasticity tensor: C11-C66 interface for clarity
0078   void SetElReduced(const ReducedElasticity& mat);
0079
0080   void SetCpq(G4int p, G4int q, G4double value);
0081   G4double GetCpq(G4int p, G4int q) const { return fElReduced[p - 1][q - 1]; }
0082
0083   G4CrystalAtomBase* GetAtomBase(const G4Element* anElement);
0084   void AddAtomBase(const G4Element* anElement, G4CrystalAtomBase* aBase)
0085   {
0086     theCrystalAtomBaseMap.insert(std::pair<const G4Element*, G4CrystalAtomBase*>(anElement, aBase));
0087   }
0088
0089   G4CrystalAtomBase* GetAtomBase(G4int anElIdx)
0090   {
0091     return GetAtomBase(fMaterial->GetElement(anElIdx));
0092   }
0093
0094   void AddAtomBase(G4int anElIdx, G4CrystalAtomBase* aLattice)
0095   {
0096     AddAtomBase(fMaterial->GetElement(anElIdx), aLattice);
0097   }
0098
0099   // Get the position of all the atoms in the unit cell
0100   // for a single element or all the elements
0101   G4bool GetAtomPos(const G4Element* anEl, std::vector<G4ThreeVector>& vecout);
0102   G4bool GetAtomPos(std::vector<G4ThreeVector>& vecout);
0103
0104   G4bool GetAtomPos(G4int anElIdx, std::vector<G4ThreeVector>& vecout)
0105   {
0106     GetAtomPos(fMaterial->GetElement(anElIdx), vecout);
0107     return true;
0108   }
0109
0110   // Structure factor calculations
0111   // Eq. 46, Chapter 2 , Introduction to solid state physics, C. Kittel
0112   G4complex ComputeStructureFactor(G4double kScatteringVector, G4int h, G4int k, G4int l);
0113   G4complex ComputeStructureFactorGeometrical(G4int h, G4int k, G4int l);
0114
0115   void AddAtomicBond(G4AtomicBond* aBond) { theAtomicBondVector.push_back(aBond); };
0116   G4AtomicBond* GetAtomicBond(G4int idx) { return theAtomicBondVector[idx]; };
0117   std::vector<G4AtomicBond*> GetAtomicBondVector() { return theAtomicBondVector; };
0118
0119  protected:
0120   Elasticity fElasticity;  // Full 4D elasticity tensor
0121   ReducedElasticity fElReduced;  // Reduced 2D elasticity tensor
0122
0123  private:
0124   G4Material* fMaterial;
0125
0126   // Crystal cell description, i.e. space group
0127   // and cell parameters
0128   G4CrystalUnitCell* theUnitCell{nullptr};
0129
0130   // Map of atom positions for each element
0131   // The coordinate system is the unit cell
0132   std::map<const G4Element*, G4CrystalAtomBase*> theCrystalAtomBaseMap;
0133
0134   // Bond between atoms. Each bond is mapped with two Elements
0135   // and the number of the atoms in the corresponding G4CrystalBaseAtomPos
0136   std::vector<G4AtomicBond*> theAtomicBondVector;
0137 };
0138
0139 #endif