G4CrystalUnitCell.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.          *
// ********************************************************************
 
//---------------------------------------------------------------
//
// G4CrystalUnitCell
//
// Class Description:
//
 
#ifndef G4CrystalUnitCell_H
#define G4CrystalUnitCell_H 1
 
#include "G4ThreeVector.hh"
#include "globals.hh"
 
#include "G4CrystalBravaisLattices.h"
#include "G4CrystalLatticeSystems.h"
 
#include <vector>
 
class G4CrystalUnitCell
{
 public:
  G4CrystalUnitCell(G4double sizeA, G4double sizeB, G4double sizeC, G4double alpha, G4double beta,
    G4double gamma, G4int spacegroup);
 
  virtual ~G4CrystalUnitCell() = default;
 
  inline G4int GetSpaceGroup() const { return theSpaceGroup; };
  inline void SetSpaceGroup(G4int aInt) { theSpaceGroup = aInt; };
 
  theLatticeSystemType GetLatticeSystem() { return GetLatticeSystem(theSpaceGroup); }
  theBravaisLatticeType GetBravaisLattice() { return GetBravaisLattice(theSpaceGroup); }
 
  const G4ThreeVector& GetBasis(G4int idx) const;
  const G4ThreeVector& GetUnitBasis(G4int idx) const;
  inline G4ThreeVector GetSize() const { return theSize; }
  inline G4ThreeVector GetAngle() const { return theAngle; }
 
  // return theUnitBase[2] vector
  G4ThreeVector GetUnitBasisTrigonal();
 
  const G4ThreeVector& GetRecBasis(G4int idx) const;
  const G4ThreeVector& GetRecUnitBasis(G4int idx) const;
  inline G4ThreeVector GetRecSize() const { return theRecSize; }
  inline G4ThreeVector GetRecAngle() const { return theRecAngle; }
 
  // Methods to populate atom position in the lattice from the basis
  // and the unit basis
  G4bool FillAtomicUnitPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
  G4bool FillAtomicPos(G4ThreeVector& pos, std::vector<G4ThreeVector>& vecout);
 
  // Methods to populate elasticity and reduced elasticity tensors
  G4bool FillElReduced(G4double Cij[6][6]);
 
  // The volumes of the cell
  G4double ComputeCellVolume();  // compute and store the volume
 
  inline G4double GetVolume() const { return theVolume; }  // get the stored volume
  inline G4double GetRecVolume() const { return theRecVolume; }  // get the stored volume
 
  // Squared Reciprocal and direct interplanar spacing
  G4double GetIntSp2(G4int h, G4int k,
    G4int l);  // squared interplanar spacing
 
  G4double GetRecIntSp2(G4int h, G4int k,
    G4int l);  // squared reciprocal interplanar spacing
 
  G4double GetIntCosAng(G4int h1, G4int k1, G4int l1, G4int h2, G4int k2,
    G4int l2);  // cosine of the angle between two planes
 
 protected:
  G4ThreeVector nullVec;  // Size and angles of the crystalline unit cell
 
  G4ThreeVector theSize;  // cell sizes
  G4ThreeVector theAngle;  // cell angles
  G4ThreeVector theUnitBasis[3];  // Basis unit vectors in direct orientation
  G4ThreeVector theBasis[3];  // Basis vectors in direct orientation
  //
  // Reciprocal size and angles of the crystalline unit cell
  //
  G4ThreeVector theRecSize;  // reciprocal cell sizes
  G4ThreeVector theRecAngle;  // reciprocal cell angles
  G4ThreeVector theRecUnitBasis[3];  // Basis unit vectors in reciprocal orientation
  G4ThreeVector theRecBasis[3];  // Basis vectors in reciprocal orientation
 
 private:
  theLatticeSystemType GetLatticeSystem(G4int aGroup);
  theBravaisLatticeType GetBravaisLattice(G4int aGroup);
  G4bool FillAmorphous(G4double Cij[6][6]) const;
  G4bool FillCubic(G4double Cij[6][6]) const;
  G4bool FillTetragonal(G4double Cij[6][6]) const;
  G4bool FillOrthorhombic(G4double Cij[6][6]) const;
  G4bool FillRhombohedral(G4double Cij[6][6]) const;
  G4bool FillMonoclinic(G4double Cij[6][6]) const;
  G4bool FillTriclinic(G4double Cij[6][6]) const;
  G4bool FillHexagonal(G4double Cij[6][6]) const;
 
  G4bool ReflectElReduced(G4double Cij[6][6]) const;
 
 private:
  G4int theSpaceGroup;  //
 
  G4double cosa, cosb, cosg;
  G4double sina, sinb, sing;
  G4double cosar, cosbr, cosgr;
 
  G4double theVolume;  // the cell volume
  G4double theRecVolume;  // the cell volume
};
 
#endif