Gabriele Cosmo
140 lines
5.4 KiB
C++
140 lines
5.4 KiB
C++
//
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// ********************************************************************
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// * License and Disclaimer *
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// * *
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// * The Geant4 software is copyright of the Copyright Holders of *
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// * the Geant4 Collaboration. It is provided under the terms and *
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// * conditions of the Geant4 Software License, included in the file *
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// * LICENSE and available at http://cern.ch/geant4/license . These *
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// * include a list of copyright holders. *
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// * *
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// * Neither the authors of this software system, nor their employing *
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// * institutes,nor the agencies providing financial support for this *
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// * work make any representation or warranty, express or implied, *
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// * regarding this software system or assume any liability for its *
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// * use. Please see the license in the file LICENSE and URL above *
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// * for the full disclaimer and the limitation of liability. *
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// * *
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// * This code implementation is the result of the scientific and *
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// * technical work of the GEANT4 collaboration. *
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// * By using, copying, modifying or distributing the software (or *
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// * any work based on the software) you agree to acknowledge its *
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// * use in resulting scientific publications, and indicate your *
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// * acceptance of all terms of the Geant4 Software license. *
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// ********************************************************************
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//---------------------------------------------------------------------------
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//
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// ClassName: G4CrystalExtension
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//
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// Description: Contains crystal properties
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//
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// Class description:
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//
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// Extension of G4Material for the management of a crystal
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// structure. It has to be attached to a G4ExtendedMaterial
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// in order to instantiate a G4LogicalCrystalVolume.
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//
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// 21-04-16, created by E.Bagli
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#ifndef G4CrystalExtension_HH
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#define G4CrystalExtension_HH 1
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#include "G4AtomicBond.hh"
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#include "G4CrystalAtomBase.hh"
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#include "G4CrystalUnitCell.hh"
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#include "G4NistManager.hh"
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#include "G4VMaterialExtension.hh"
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#include <vector>
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class G4CrystalExtension : public G4VMaterialExtension
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{
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public:
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// Elasticity and reduced elasticity tensors
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using Elasticity = G4double[3][3][3][3];
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using ReducedElasticity = G4double[6][6];
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public: // with description
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// Constructor to create a material
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G4CrystalExtension(G4Material*, const G4String& name = "crystal");
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~G4CrystalExtension() override = default;
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void Print() const override { ; };
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G4Material* GetMaterial() { return fMaterial; };
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void SetMaterial(G4Material* aMat) { fMaterial = aMat; };
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inline void SetUnitCell(G4CrystalUnitCell* aUC) { theUnitCell = aUC; }
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inline G4CrystalUnitCell* GetUnitCell() const { return theUnitCell; }
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const Elasticity& GetElasticity() const { return fElasticity; }
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const ReducedElasticity& GetElReduced() const { return fElReduced; }
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G4double GetCijkl(G4int i, G4int j, G4int k, G4int l) const { return fElasticity[i][j][k][l]; }
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// Reduced elasticity tensor: C11-C66 interface for clarity
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void SetElReduced(const ReducedElasticity& mat);
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void SetCpq(G4int p, G4int q, G4double value);
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G4double GetCpq(G4int p, G4int q) const { return fElReduced[p - 1][q - 1]; }
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G4CrystalAtomBase* GetAtomBase(const G4Element* anElement);
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void AddAtomBase(const G4Element* anElement, G4CrystalAtomBase* aBase)
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{
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theCrystalAtomBaseMap.insert(std::pair<const G4Element*, G4CrystalAtomBase*>(anElement, aBase));
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}
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G4CrystalAtomBase* GetAtomBase(G4int anElIdx)
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{
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return GetAtomBase(fMaterial->GetElement(anElIdx));
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}
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void AddAtomBase(G4int anElIdx, G4CrystalAtomBase* aLattice)
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{
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AddAtomBase(fMaterial->GetElement(anElIdx), aLattice);
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}
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// Get the position of all the atoms in the unit cell
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// for a single element or all the elements
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G4bool GetAtomPos(const G4Element* anEl, std::vector<G4ThreeVector>& vecout);
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G4bool GetAtomPos(std::vector<G4ThreeVector>& vecout);
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G4bool GetAtomPos(G4int anElIdx, std::vector<G4ThreeVector>& vecout)
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{
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GetAtomPos(fMaterial->GetElement(anElIdx), vecout);
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return true;
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}
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// Structure factor calculations
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// Eq. 46, Chapter 2 , Introduction to solid state physics, C. Kittel
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G4complex ComputeStructureFactor(G4double kScatteringVector, G4int h, G4int k, G4int l);
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G4complex ComputeStructureFactorGeometrical(G4int h, G4int k, G4int l);
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void AddAtomicBond(G4AtomicBond* aBond) { theAtomicBondVector.push_back(aBond); };
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G4AtomicBond* GetAtomicBond(G4int idx) { return theAtomicBondVector[idx]; };
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std::vector<G4AtomicBond*> GetAtomicBondVector() { return theAtomicBondVector; };
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protected:
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Elasticity fElasticity; // Full 4D elasticity tensor
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ReducedElasticity fElReduced; // Reduced 2D elasticity tensor
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private:
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G4Material* fMaterial;
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// Crystal cell description, i.e. space group
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// and cell parameters
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G4CrystalUnitCell* theUnitCell{nullptr};
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// Map of atom positions for each element
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// The coordinate system is the unit cell
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std::map<const G4Element*, G4CrystalAtomBase*> theCrystalAtomBaseMap;
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// Bond between atoms. Each bond is mapped with two Elements
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// and the number of the atoms in the corresponding G4CrystalBaseAtomPos
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std::vector<G4AtomicBond*> theAtomicBondVector;
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};
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#endif
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