G4CrystalExtension.hh

Go to the documentation of this file.

//
// ********************************************************************
// * License and Disclaimer                                           *
// *                                                                  *
// * The  Geant4 software  is  copyright of the Copyright Holders  of *
// * the Geant4 Collaboration.  It is provided  under  the terms  and *
// * conditions of the Geant4 Software License,  included in the file *
// * LICENSE and available at  http://cern.ch/geant4/license .  These *
// * include a list of copyright holders.                             *
// *                                                                  *
// * Neither the authors of this software system, nor their employing *
// * institutes,nor the agencies providing financial support for this *
// * work  make  any representation or  warranty, express or implied, *
// * regarding  this  software system or assume any liability for its *
// * use.  Please see the license in the file  LICENSE  and URL above *
// * for the full disclaimer and the limitation of liability.         *
// *                                                                  *
// * This  code  implementation is the result of  the  scientific and *
// * technical work of the GEANT4 collaboration.                      *
// * By using,  copying,  modifying or  distributing the software (or *
// * any work based  on the software)  you  agree  to acknowledge its *
// * use  in  resulting  scientific  publications,  and indicate your *
// * acceptance of all terms of the Geant4 Software license.          *
// ********************************************************************
 
//---------------------------------------------------------------------------
//
// ClassName:   G4CrystalExtension
//
// Description: Contains crystal properties
//
// Class description:
//
// Extension of G4Material for the management of a crystal
// structure. It has to be attached to a G4ExtendedMaterial
// in order to instantiate a G4LogicalCrystalVolume.
//
// 21-04-16, created by E.Bagli
 
#ifndef G4CrystalExtension_HH
#define G4CrystalExtension_HH 1
 
#include "G4AtomicBond.hh"
#include "G4CrystalAtomBase.hh"
#include "G4CrystalUnitCell.hh"
#include "G4NistManager.hh"
#include "G4VMaterialExtension.hh"
 
#include <vector>
 
class G4CrystalExtension : public G4VMaterialExtension
{
 public:
  // Elasticity and reduced elasticity tensors
  using Elasticity = G4double[3][3][3][3];
  using ReducedElasticity = G4double[6][6];
 
 public:  // with description
  // Constructor to create a material
  G4CrystalExtension(G4Material*, const G4String& name = "crystal");
 
  ~G4CrystalExtension() override = default;
 
  void Print() const override { ; };
 
  G4Material* GetMaterial() { return fMaterial; };
  void SetMaterial(G4Material* aMat) { fMaterial = aMat; };
 
  inline void SetUnitCell(G4CrystalUnitCell* aUC) { theUnitCell = aUC; }
  inline G4CrystalUnitCell* GetUnitCell() const { return theUnitCell; }
 
  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]; }
 
  // 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]; }
 
  G4CrystalAtomBase* GetAtomBase(const G4Element* anElement);
  void AddAtomBase(const G4Element* anElement, G4CrystalAtomBase* aBase)
  {
    theCrystalAtomBaseMap.insert(std::pair<const G4Element*, G4CrystalAtomBase*>(anElement, aBase));
  }
 
  G4CrystalAtomBase* GetAtomBase(G4int anElIdx)
  {
    return GetAtomBase(fMaterial->GetElement(anElIdx));
  }
 
  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;
};
 
#endif