| Geant4 Cross Reference |
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25
26 //---------------------------------------------------------------
27 //
28 // G4CrystalUnitCell
29 //
30 // Class Description:
31 //
32
33 #ifndef G4CrystalUnitCell_H
34 #define G4CrystalUnitCell_H 1
35
36 #include "G4ThreeVector.hh"
37 #include "globals.hh"
38
39 #include "G4CrystalBravaisLattices.h"
40 #include "G4CrystalLatticeSystems.h"
41
42 #include <vector>
43
44 class G4CrystalUnitCell
45 {
46 public:
47 G4CrystalUnitCell(G4double sizeA, G4double sizeB, G4double sizeC, G4double alpha, G4double beta,
48 G4double gamma, G4int spacegroup);
49
50 virtual ~G4CrystalUnitCell() = default;
51
52 inline G4int GetSpaceGroup() const { return theSpaceGroup; };
53 inline void SetSpaceGroup(G4int aInt) { theSpaceGroup = aInt; };
54
55 theLatticeSystemType GetLatticeSystem() { return GetLatticeSystem(theSpaceGroup); }
56 theBravaisLatticeType GetBravaisLattice() { return GetBravaisLattice(theSpaceGroup); }
57
58 const G4ThreeVector& GetBasis(G4int idx) const;
59 const G4ThreeVector& GetUnitBasis(G4int idx) const;
60 inline G4ThreeVector GetSize() const { return theSize; }
61 inline G4ThreeVector GetAngle() const { return theAngle; }
62
63 // return theUnitBase[2] vector
64 G4ThreeVector GetUnitBasisTrigonal();
65
66 const G4ThreeVector& GetRecBasis(G4int idx) const;
67 const G4ThreeVector& GetRecUnitBasis(G4int idx) const;
68 inline G4ThreeVector GetRecSize() const { return theRecSize; }
69 inline G4ThreeVector GetRecAngle() const { return theRecAngle; }
70
71 // Methods to populate atom position in the lattice from the basis
72 // and the unit basis
73 G4bool FillAtomicUnitPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
74 G4bool FillAtomicPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
75
76 // Methods to populate elasticity and reduced elasticity tensors
77 G4bool FillElReduced(G4double Cij[6][6]);
78
79 // The volumes of the cell
80 G4double ComputeCellVolume(); // compute and store the volume
81
82 inline G4double GetVolume() const { return theVolume; } // get the stored volume
83 inline G4double GetRecVolume() const { return theRecVolume; } // get the stored volume
84
85 // Squared Reciprocal and direct interplanar spacing
86 G4double GetIntSp2(G4int h, G4int k,
87 G4int l); // squared interplanar spacing
88
89 G4double GetRecIntSp2(G4int h, G4int k,
90 G4int l); // squared reciprocal interplanar spacing
91
92 G4double GetIntCosAng(G4int h1, G4int k1, G4int l1, G4int h2, G4int k2,
93 G4int l2); // cosine of the angle between two planes
94
95 protected:
96 G4ThreeVector nullVec; // Size and angles of the crystalline unit cell
97
98 G4ThreeVector theSize; // cell sizes
99 G4ThreeVector theAngle; // cell angles
100 G4ThreeVector theUnitBasis[3]; // Basis unit vectors in direct orientation
101 G4ThreeVector theBasis[3]; // Basis vectors in direct orientation
102 //
103 // Reciprocal size and angles of the crystalline unit cell
104 //
105 G4ThreeVector theRecSize; // reciprocal cell sizes
106 G4ThreeVector theRecAngle; // reciprocal cell angles
107 G4ThreeVector theRecUnitBasis[3]; // Basis unit vectors in reciprocal orientation
108 G4ThreeVector theRecBasis[3]; // Basis vectors in reciprocal orientation
109
110 private:
111 theLatticeSystemType GetLatticeSystem(G4int aGroup);
112 theBravaisLatticeType GetBravaisLattice(G4int aGroup);
113 G4bool FillAmorphous(G4double Cij[6][6]) const;
114 G4bool FillCubic(G4double Cij[6][6]) const;
115 G4bool FillTetragonal(G4double Cij[6][6]) const;
116 G4bool FillOrthorhombic(G4double Cij[6][6]) const;
117 G4bool FillRhombohedral(G4double Cij[6][6]) const;
118 G4bool FillMonoclinic(G4double Cij[6][6]) const;
119 G4bool FillTriclinic(G4double Cij[6][6]) const;
120 G4bool FillHexagonal(G4double Cij[6][6]) const;
121
122 G4bool ReflectElReduced(G4double Cij[6][6]) const;
123
124 private:
125 G4int theSpaceGroup; //
126
127 G4double cosa, cosb, cosg;
128 G4double sina, sinb, sing;
129 G4double cosar, cosbr, cosgr;
130
131 G4double theVolume; // the cell volume
132 G4double theRecVolume; // the cell volume
133 };
134
135 #endif
136