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This commit is contained in:
Gabriele Cosmo
2023-06-30 09:09:57 +02:00
parent aef78ca386
commit dd1f179cda
3780 changed files with 212808 additions and 142780 deletions
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source/materials/include/G4CrystalExtension.hh
+75 -120
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@@ -22,9 +22,6 @@
// * use in resulting scientific publications, and indicate your *
// * acceptance of all terms of the Geant4 Software license. *
// ********************************************************************
//
//
//
//---------------------------------------------------------------------------
//
@@ -38,147 +35,105 @@
// structure. It has to be attached to a G4ExtendedMaterial
// in order to instantiate a G4LogicalCrystalVolume.
//
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
// 21-04-16, created by E.Bagli
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
#ifndef G4CrystalExtension_HH
#define G4CrystalExtension_HH 1
#include "G4VMaterialExtension.hh"
#include "G4CrystalAtomBase.hh"
#include "G4AtomicBond.hh"
#include "G4CrystalAtomBase.hh"
#include "G4CrystalUnitCell.hh"
#include "G4NistManager.hh"
#include <vector>
#include "G4VMaterialExtension.hh"
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
#include <vector>
class G4CrystalExtension : public G4VMaterialExtension
{
public: // with description
//
// Constructor to create a material
//
G4CrystalExtension(G4Material* ,const G4String& name = "crystal");
public:
// Elasticity and reduced elasticity tensors
using Elasticity = G4double[3][3][3][3];
using ReducedElasticity = G4double[6][6];
~G4CrystalExtension() override;
public: // with description
// Constructor to create a material
G4CrystalExtension(G4Material*, const G4String& name = "crystal");
void Print() const override { ; };
~G4CrystalExtension() override = default;
private:
G4Material* fMaterial;
public:
G4Material* GetMaterial() {return fMaterial;};
void SetMaterial(G4Material* aMat) {fMaterial = aMat;};
//
// Crystal cell description, i.e. space group
// and cell parameters
//
void Print() const override { ; };
private:
G4CrystalUnitCell* theUnitCell;
public:
inline void SetUnitCell(G4CrystalUnitCell* aUC) {theUnitCell=aUC;}
inline G4CrystalUnitCell* GetUnitCell()
const {return theUnitCell;}
//
// Elasticity and reduced elasticity tensors
//
public:
typedef G4double Elasticity[3][3][3][3];
typedef G4double ReducedElasticity[6][6];
protected:
Elasticity fElasticity; // Full 4D elasticity tensor
ReducedElasticity fElReduced; // Reduced 2D elasticity tensor
public:
const Elasticity& GetElasticity() const { return fElasticity; }
const ReducedElasticity& GetElReduced() const { return fElReduced; }
public:
G4double GetCijkl(G4int i, G4int j, G4int k, G4int l) const {
return fElasticity[i][j][k][l];
}
// Reduced elasticity tensor: C11-C66 interface for clarity
void SetElReduced(const ReducedElasticity& mat);
void SetCpq(G4int p, G4int q, G4double value);
G4double GetCpq(G4int p, G4int q) const { return fElReduced[p-1][q-1]; }
G4Material* GetMaterial() { return fMaterial; };
void SetMaterial(G4Material* aMat) { fMaterial = aMat; };
//
// Map of atom positions for each element
// The coordinate system is the unit cell
//
private:
std::map<const G4Element*,G4CrystalAtomBase*> theCrystalAtomBaseMap;
inline void SetUnitCell(G4CrystalUnitCell* aUC) { theUnitCell = aUC; }
inline G4CrystalUnitCell* GetUnitCell() const { return theUnitCell; }
public:
G4CrystalAtomBase* GetAtomBase(const G4Element* anElement);
void AddAtomBase(const G4Element* anElement,G4CrystalAtomBase* aBase){
theCrystalAtomBaseMap.insert(std::pair<const G4Element*,G4CrystalAtomBase*>(anElement,aBase));
}
const Elasticity& GetElasticity() const { return fElasticity; }
const ReducedElasticity& GetElReduced() const { return fElReduced; }
G4double GetCijkl(G4int i, G4int j, G4int k, G4int l) const { return fElasticity[i][j][k][l]; }
G4CrystalAtomBase* GetAtomBase(G4int anElIdx){
return GetAtomBase(fMaterial->GetElement(anElIdx));
}
// Reduced elasticity tensor: C11-C66 interface for clarity
void SetElReduced(const ReducedElasticity& mat);
void AddAtomBase(G4int anElIdx,G4CrystalAtomBase* aLattice){
AddAtomBase(fMaterial->GetElement(anElIdx),aLattice);
}
void SetCpq(G4int p, G4int q, G4double value);
G4double GetCpq(G4int p, G4int q) const { return fElReduced[p - 1][q - 1]; }
//
// Get the position of all the atoms in the unit cell
// for a single element or all the elements
//
G4bool GetAtomPos(const G4Element* anEl, std::vector<G4ThreeVector>& vecout);
G4bool GetAtomPos(std::vector<G4ThreeVector>& vecout);
G4bool GetAtomPos(G4int anElIdx, std::vector<G4ThreeVector>& vecout){
GetAtomPos(fMaterial->GetElement(anElIdx),vecout);
return true;
}
G4CrystalAtomBase* GetAtomBase(const G4Element* anElement);
void AddAtomBase(const G4Element* anElement, G4CrystalAtomBase* aBase)
{
theCrystalAtomBaseMap.insert(std::pair<const G4Element*, G4CrystalAtomBase*>(anElement, aBase));
}
//
// Structure factor calculations
// Eq. 46, Chapter 2 , Introduction to solid state physics, C. Kittel
//
G4complex ComputeStructureFactor(G4double kScatteringVector,
G4int h,
G4int k,
G4int l);
G4complex ComputeStructureFactorGeometrical(G4int h,
G4int k,
G4int l);
//
// Bond between atoms. Each bond is mapped with two Elements
// and the number of the atoms in the corresponding G4CrystalBaseAtomPos
//
private:
std::vector<G4AtomicBond*> theAtomicBondVector;
G4CrystalAtomBase* GetAtomBase(G4int anElIdx)
{
return GetAtomBase(fMaterial->GetElement(anElIdx));
}
public:
void AddAtomicBond(G4AtomicBond* aBond) {theAtomicBondVector.push_back(aBond);};
G4AtomicBond* GetAtomicBond(G4int idx) {return theAtomicBondVector[idx];};
std::vector<G4AtomicBond*> GetAtomicBondVector() {return theAtomicBondVector;};
void AddAtomBase(G4int anElIdx, G4CrystalAtomBase* aLattice)
{
AddAtomBase(fMaterial->GetElement(anElIdx), aLattice);
}
// Get the position of all the atoms in the unit cell
// for a single element or all the elements
G4bool GetAtomPos(const G4Element* anEl, std::vector<G4ThreeVector>& vecout);
G4bool GetAtomPos(std::vector<G4ThreeVector>& vecout);
G4bool GetAtomPos(G4int anElIdx, std::vector<G4ThreeVector>& vecout)
{
GetAtomPos(fMaterial->GetElement(anElIdx), vecout);
return true;
}
// Structure factor calculations
// Eq. 46, Chapter 2 , Introduction to solid state physics, C. Kittel
G4complex ComputeStructureFactor(G4double kScatteringVector, G4int h, G4int k, G4int l);
G4complex ComputeStructureFactorGeometrical(G4int h, G4int k, G4int l);
void AddAtomicBond(G4AtomicBond* aBond) { theAtomicBondVector.push_back(aBond); };
G4AtomicBond* GetAtomicBond(G4int idx) { return theAtomicBondVector[idx]; };
std::vector<G4AtomicBond*> GetAtomicBondVector() { return theAtomicBondVector; };
protected:
Elasticity fElasticity; // Full 4D elasticity tensor
ReducedElasticity fElReduced; // Reduced 2D elasticity tensor
private:
G4Material* fMaterial;
// Crystal cell description, i.e. space group
// and cell parameters
G4CrystalUnitCell* theUnitCell{nullptr};
// Map of atom positions for each element
// The coordinate system is the unit cell
std::map<const G4Element*, G4CrystalAtomBase*> theCrystalAtomBaseMap;
// Bond between atoms. Each bond is mapped with two Elements
// and the number of the atoms in the corresponding G4CrystalBaseAtomPos
std::vector<G4AtomicBond*> theAtomicBondVector;
};
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
#endif