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25
26 //---------------------------------------------------------------------------
27 //
28 // ClassName: G4CrystalExtension
29 //
30 // Description: Contains crystal properties
31 //
32 // Class description:
33 //
34 // Extension of G4Material for the management of a crystal
35 // structure. It has to be attached to a G4ExtendedMaterial
36 // in order to instantiate a G4LogicalCrystalVolume.
37 //
38 // 21-04-16, created by E.Bagli
39
40 #ifndef G4CrystalExtension_HH
41 #define G4CrystalExtension_HH 1
42
43 #include "G4AtomicBond.hh"
44 #include "G4CrystalAtomBase.hh"
45 #include "G4CrystalUnitCell.hh"
46 #include "G4NistManager.hh"
47 #include "G4VMaterialExtension.hh"
48
49 #include <vector>
50
51 class G4CrystalExtension : public G4VMaterialExtension
52 {
53 public:
54 // Elasticity and reduced elasticity tensors
55 using Elasticity = G4double[3][3][3][3];
56 using ReducedElasticity = G4double[6][6];
57
58 public: // with description
59 // Constructor to create a material
60 G4CrystalExtension(G4Material*, const G4String& name = "crystal");
61
62 ~G4CrystalExtension() override = default;
63
64 void Print() const override { ; };
65
66 G4Material* GetMaterial() { return fMaterial; };
67 void SetMaterial(G4Material* aMat) { fMaterial = aMat; };
68
69 inline void SetUnitCell(G4CrystalUnitCell* aUC) { theUnitCell = aUC; }
70 inline G4CrystalUnitCell* GetUnitCell() const { return theUnitCell; }
71
72 const Elasticity& GetElasticity() const { return fElasticity; }
73 const ReducedElasticity& GetElReduced() const { return fElReduced; }
74
75 G4double GetCijkl(G4int i, G4int j, G4int k, G4int l) const { return fElasticity[i][j][k][l]; }
76
77 // Reduced elasticity tensor: C11-C66 interface for clarity
78 void SetElReduced(const ReducedElasticity& mat);
79
80 void SetCpq(G4int p, G4int q, G4double value);
81 G4double GetCpq(G4int p, G4int q) const { return fElReduced[p - 1][q - 1]; }
82
83 G4CrystalAtomBase* GetAtomBase(const G4Element* anElement);
84 void AddAtomBase(const G4Element* anElement, G4CrystalAtomBase* aBase)
85 {
86 theCrystalAtomBaseMap.insert(std::pair<const G4Element*, G4CrystalAtomBase*>(anElement, aBase));
87 }
88
89 G4CrystalAtomBase* GetAtomBase(G4int anElIdx)
90 {
91 return GetAtomBase(fMaterial->GetElement(anElIdx));
92 }
93
94 void AddAtomBase(G4int anElIdx, G4CrystalAtomBase* aLattice)
95 {
96 AddAtomBase(fMaterial->GetElement(anElIdx), aLattice);
97 }
98
99 // Get the position of all the atoms in the unit cell
100 // for a single element or all the elements
101 G4bool GetAtomPos(const G4Element* anEl, std::vector<G4ThreeVector>& vecout);
102 G4bool GetAtomPos(std::vector<G4ThreeVector>& vecout);
103
104 G4bool GetAtomPos(G4int anElIdx, std::vector<G4ThreeVector>& vecout)
105 {
106 GetAtomPos(fMaterial->GetElement(anElIdx), vecout);
107 return true;
108 }
109
110 // Structure factor calculations
111 // Eq. 46, Chapter 2 , Introduction to solid state physics, C. Kittel
112 G4complex ComputeStructureFactor(G4double kScatteringVector, G4int h, G4int k, G4int l);
113 G4complex ComputeStructureFactorGeometrical(G4int h, G4int k, G4int l);
114
115 void AddAtomicBond(G4AtomicBond* aBond) { theAtomicBondVector.push_back(aBond); };
116 G4AtomicBond* GetAtomicBond(G4int idx) { return theAtomicBondVector[idx]; };
117 std::vector<G4AtomicBond*> GetAtomicBondVector() { return theAtomicBondVector; };
118
119 protected:
120 Elasticity fElasticity; // Full 4D elasticity tensor
121 ReducedElasticity fElReduced; // Reduced 2D elasticity tensor
122
123 private:
124 G4Material* fMaterial;
125
126 // Crystal cell description, i.e. space group
127 // and cell parameters
128 G4CrystalUnitCell* theUnitCell{nullptr};
129
130 // Map of atom positions for each element
131 // The coordinate system is the unit cell
132 std::map<const G4Element*, G4CrystalAtomBase*> theCrystalAtomBaseMap;
133
134 // Bond between atoms. Each bond is mapped with two Elements
135 // and the number of the atoms in the corresponding G4CrystalBaseAtomPos
136 std::vector<G4AtomicBond*> theAtomicBondVector;
137 };
138
139 #endif
140