G4CrystalExtension.cc

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// 21-04-16, created by E.Bagli
 
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#include "G4CrystalExtension.hh"
#include "G4AtomicFormFactor.hh"
 
G4CrystalExtension::G4CrystalExtension(G4Material* mat, const G4String& name)
  : G4VMaterialExtension(name)
  , fMaterial(mat)
  , theUnitCell(nullptr)
{}
 
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G4CrystalExtension::~G4CrystalExtension()
{}
 
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G4complex G4CrystalExtension::
ComputeStructureFactor(G4double kScatteringVector,
                       G4int h,
                       G4int k,
                       G4int l){
    //SF == Structure Factor
    //AFF == Atomic Form Factor
    //GFS == Geometrical Structure Factor
    G4complex SF = G4complex(0.,0.);
 
    for(auto & anElement: *(fMaterial->GetElementVector())){
        G4double AFF = G4AtomicFormFactor::GetManager()->Get(kScatteringVector,anElement->GetZ());
        
        G4complex GFS = G4complex(0.,0.);
 
        for(const auto& anAtomPos : GetAtomBase(anElement)->GetPos())
        {
            G4double aDouble = h * anAtomPos.x()
            + k * anAtomPos.y()
            + l * anAtomPos.z();
            GFS += G4complex(std::cos(CLHEP::twopi * aDouble),
                             std::sin(CLHEP::twopi * aDouble));
        }
 
        
        SF += G4complex(AFF * GFS.real(),AFF * GFS.imag());
    }
    return SF;
}
 
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G4complex G4CrystalExtension::
ComputeStructureFactorGeometrical(G4int h,
                                  G4int k,
                                  G4int l){
    //GFS == Geometrical Structure Form Factor
    G4complex GFS = G4complex(0.,0.);
    
    for(auto & anElement: *(fMaterial->GetElementVector())){
      for(const auto& anAtomPos : GetAtomBase(anElement)->GetPos())
      {
        G4double aDouble =
          h * anAtomPos.x() + k * anAtomPos.y() + l * anAtomPos.z();
        GFS += G4complex(std::cos(CLHEP::twopi * aDouble),
                         std::sin(CLHEP::twopi * aDouble));
        }
    }
    return GFS;
}
 
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void G4CrystalExtension::SetElReduced(const ReducedElasticity& mat) {
  for (size_t i=0; i<6; ++i) {
    for (size_t j=0; j<6; ++j) {
      fElReduced[i][j] = mat[i][j];
    }
  }
}
 
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void G4CrystalExtension::SetCpq(G4int p, G4int q, G4double value) {
  if(p > 0 && p < 7 && q > 0 && q < 7)
  {
    fElReduced[p - 1][q - 1] = value;
  }
}
 
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G4CrystalAtomBase* G4CrystalExtension::GetAtomBase(const G4Element* anElement){
    if((theCrystalAtomBaseMap.count(anElement)<1)){
        G4String astring =  "Atom base for element " + anElement->GetName()
        + " is not registered." ;
        G4Exception ("G4CrystalExtension::GetAtomBase()", "cry001", JustWarning,astring);
        
        AddAtomBase(anElement, new G4CrystalAtomBase());
    }
    return theCrystalAtomBaseMap[anElement];
}
 
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G4bool G4CrystalExtension::GetAtomPos(const G4Element* anEl, std::vector<G4ThreeVector>& vecout){
    std::vector<G4ThreeVector> pos;
    for(auto & asinglepos: GetAtomBase(anEl)->GetPos()){
        pos.clear();
        theUnitCell->FillAtomicPos(asinglepos,pos);
        vecout.insert(std::end(vecout), std::begin(pos), std::end(pos));
    }
    return true;
}
 
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G4bool G4CrystalExtension::GetAtomPos(std::vector<G4ThreeVector>& vecout){
    std::vector<G4ThreeVector> pos;
    vecout.clear();
    for(auto & anElement: *(fMaterial->GetElementVector())){
        pos.clear();
        GetAtomPos(anElement,pos);
        vecout.insert(std::end(vecout), std::begin(pos), std::end(pos));
    }
    return true;
}
 
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