G4LivermoreComptonModel.cc

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//
//
//
// Author: Alexander Bagulya
//         11 March 2012
//         on the base of G4LivermoreComptonModel
//
// History:
// --------
// 18 Apr 2009   V Ivanchenko Cleanup initialisation and generation of secondaries:
//                  - apply internal high-energy limit only in constructor 
//                  - do not apply low-energy limit (default is 0)
//                  - remove GetMeanFreePath method and table
//                  - added protection against numerical problem in energy sampling 
//                  - use G4ElementSelector
// 26 Dec 2010   V Ivanchenko Load data tables only once to avoid memory leak
 
#include "G4LivermoreComptonModel.hh"
#include "G4PhysicalConstants.hh"
#include "G4SystemOfUnits.hh"
#include "G4Electron.hh"
#include "G4ParticleChangeForGamma.hh"
#include "G4LossTableManager.hh"
#include "G4VAtomDeexcitation.hh"
#include "G4AtomicShell.hh"
#include "G4Gamma.hh"
#include "G4AutoLock.hh"
#include "G4ShellData.hh"
#include "G4DopplerProfile.hh"
#include "G4Log.hh"
#include "G4Exp.hh"
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
 
namespace { G4Mutex LivermoreComptonModelMutex = G4MUTEX_INITIALIZER; }
using namespace std;
 
G4PhysicsFreeVector* G4LivermoreComptonModel::data[] = {nullptr};
G4ShellData*       G4LivermoreComptonModel::shellData = nullptr;
G4DopplerProfile*  G4LivermoreComptonModel::profileData = nullptr;
 
static const G4double ln10 = G4Log(10.);
 
G4LivermoreComptonModel::G4LivermoreComptonModel(const G4ParticleDefinition*, 
                         const G4String& nam)
  : G4VEmModel(nam),maxZ(100),isInitialised(false)
{  
  verboseLevel=1 ;
  // Verbosity scale:
  // 0 = nothing 
  // 1 = warning for energy non-conservation 
  // 2 = details of energy budget
  // 3 = calculation of cross sections, file openings, sampling of atoms
  // 4 = entering in methods
 
  if(  verboseLevel>1 ) { 
    G4cout << "Livermore Compton model is constructed " << G4endl;
  }
 
  //Mark this model as "applicable" for atomic deexcitation
  SetDeexcitationFlag(true);
 
  fParticleChange = 0;
  fAtomDeexcitation = 0;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
 
G4LivermoreComptonModel::~G4LivermoreComptonModel()
{
  if(IsMaster())
  {
    delete shellData;
    shellData = nullptr;
    delete profileData;
    profileData = nullptr;
    for(G4int i = 0; i <= maxZ; ++i)
    {
      if(data[i])
      {
        delete data[i];
        data[i] = nullptr;
      }
    }
  }
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
 
void G4LivermoreComptonModel::Initialise(const G4ParticleDefinition* particle,
                     const G4DataVector& cuts)
{
  if (verboseLevel > 1) {
    G4cout << "Calling G4LivermoreComptonModel::Initialise()" << G4endl;
  }
 
  // Initialise element selector  
  if(IsMaster()) {
    // Access to elements
    const char* path = G4FindDataDir("G4LEDATA");
 
    const G4ElementTable* elemTable = G4Element::GetElementTable();
    size_t numElems                 = (*elemTable).size();
    for(size_t ie = 0; ie < numElems; ++ie)
    {
      const G4Element* elem = (*elemTable)[ie];
      const G4int Z         = std::min(maxZ, elem->GetZasInt());
 
      if(data[Z] == nullptr)
      {
        ReadData(Z, path);
      }
    }
 
    // For Doppler broadening
    if(shellData == nullptr) {
      shellData = new G4ShellData(); 
      shellData->SetOccupancyData();
      G4String file = "/doppler/shell-doppler";
      shellData->LoadData(file);
    }
    if(profileData == nullptr) { profileData = new G4DopplerProfile(); }
 
    InitialiseElementSelectors(particle, cuts);
  }
 
  if (verboseLevel > 2) {
    G4cout << "Loaded cross section files" << G4endl;
  }
 
  if( verboseLevel>1 ) { 
    G4cout << "G4LivermoreComptonModel is initialized " << G4endl
       << "Energy range: "
       << LowEnergyLimit() / eV << " eV - "
       << HighEnergyLimit() / GeV << " GeV"
       << G4endl;
  }
  //  
  if(isInitialised) { return; }
 
  fParticleChange = GetParticleChangeForGamma();
  fAtomDeexcitation  = G4LossTableManager::Instance()->AtomDeexcitation();
  isInitialised = true;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
 
void G4LivermoreComptonModel::InitialiseLocal(const G4ParticleDefinition*,
                          G4VEmModel* masterModel)
{
  SetElementSelectors(masterModel->GetElementSelectors());
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
 
void G4LivermoreComptonModel::ReadData(size_t Z, const char* path)
{
  if (verboseLevel > 1) 
  {
    G4cout << "G4LivermoreComptonModel::ReadData()" 
       << G4endl;
  }
  if(data[Z] != nullptr) { return; }
  const char* datadir = path;
  if(datadir == nullptr)
  {
    datadir = G4FindDataDir("G4LEDATA");
    if(datadir == nullptr)
    {
      G4Exception("G4LivermoreComptonModel::ReadData()",
          "em0006",FatalException,
          "Environment variable G4LEDATA not defined");
      return;
    }
  }
  
  data[Z] = new G4PhysicsFreeVector();
    
  std::ostringstream ost;
  if(G4EmParameters::Instance()->LivermoreDataDir() == "livermore"){
    ost << datadir << "/livermore/comp/ce-cs-" << Z <<".dat";
  }else{
    ost << datadir << "/epics2017/comp/ce-cs-" << Z <<".dat";
  }
 
  std::ifstream fin(ost.str().c_str());
  
  if( !fin.is_open()) 
    {
      G4ExceptionDescription ed;
      ed << "G4LivermoreComptonModel data file <" << ost.str().c_str()
     << "> is not opened!" << G4endl;
    G4Exception("G4LivermoreComptonModel::ReadData()",
        "em0003",FatalException,
        ed,"G4LEDATA version should be G4EMLOW8.0 or later");
      return;
    } else {
      if(verboseLevel > 3) {
    G4cout << "File " << ost.str() 
           << " is opened by G4LivermoreComptonModel" << G4endl;
      }   
      data[Z]->Retrieve(fin, true);
      data[Z]->ScaleVector(MeV, MeV*barn);
    }   
  fin.close();
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
 
G4double 
G4LivermoreComptonModel::ComputeCrossSectionPerAtom(const G4ParticleDefinition*,
                            G4double GammaEnergy,
                            G4double Z, G4double,
                            G4double, G4double)
{
  if (verboseLevel > 3) {
    G4cout << "G4LivermoreComptonModel::ComputeCrossSectionPerAtom()" 
       << G4endl;
  }
  G4double cs = 0.0; 
 
  if (GammaEnergy < LowEnergyLimit()) { return 0.0; }
 
  G4int intZ = G4lrint(Z);
  if(intZ < 1 || intZ > maxZ) { return cs; } 
 
  G4PhysicsFreeVector* pv = data[intZ];
 
  // if element was not initialised
  // do initialisation safely for MT mode
  if(pv == nullptr)
    {
      InitialiseForElement(0, intZ);
      pv = data[intZ];
      if(pv == nullptr) { return cs; }
    }
 
  G4int n = G4int(pv->GetVectorLength() - 1);   
  G4double e1 = pv->Energy(0);
  G4double e2 = pv->Energy(n);
 
  if(GammaEnergy <= e1)      { cs = GammaEnergy/(e1*e1)*pv->Value(e1); }
  else if(GammaEnergy <= e2) { cs = pv->Value(GammaEnergy)/GammaEnergy; }
  else if(GammaEnergy > e2)  { cs = pv->Value(e2)/GammaEnergy; }
 
  return cs;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
 
 
void G4LivermoreComptonModel::SampleSecondaries(
                             std::vector<G4DynamicParticle*>* fvect,
                 const G4MaterialCutsCouple* couple,
                 const G4DynamicParticle* aDynamicGamma,
                 G4double, G4double)
{
 
  // The scattered gamma energy is sampled according to Klein - Nishina 
  // formula then accepted or rejected depending on the Scattering Function 
  // multiplied by factor from Klein - Nishina formula.
  // Expression of the angular distribution as Klein Nishina
  // angular and energy distribution and Scattering fuctions is taken from
  // D. E. Cullen "A simple model of photon transport" Nucl. Instr. Meth.
  // Phys. Res. B 101 (1995). Method of sampling with form factors is different
  // data are interpolated while in the article they are fitted.
  // Reference to the article is from J. Stepanek New Photon, Positron
  // and Electron Interaction Data for GEANT in Energy Range from 1 eV to 10
  // TeV (draft).
  // The random number techniques of Butcher & Messel are used
  // (Nucl Phys 20(1960),15).
 
  G4double photonEnergy0 = aDynamicGamma->GetKineticEnergy();
 
  if (verboseLevel > 3) {
    G4cout << "G4LivermoreComptonModel::SampleSecondaries() E(MeV)= " 
       << photonEnergy0/MeV << " in " << couple->GetMaterial()->GetName() 
       << G4endl;
  }
 
  // do nothing below the threshold
  // should never get here because the XS is zero below the limit
  if (photonEnergy0 < LowEnergyLimit())     
    return ;    
 
  G4double e0m = photonEnergy0 / electron_mass_c2 ;
  G4ParticleMomentum photonDirection0 = aDynamicGamma->GetMomentumDirection();
 
  // Select randomly one element in the current material
  const G4ParticleDefinition* particle =  aDynamicGamma->GetDefinition();
  const G4Element* elm = SelectRandomAtom(couple,particle,photonEnergy0);
 
  G4int Z = elm->GetZasInt();
 
  G4double epsilon0Local = 1. / (1. + 2. * e0m);
  G4double epsilon0Sq = epsilon0Local * epsilon0Local;
  G4double alpha1 = -G4Log(epsilon0Local);
  G4double alpha2 = 0.5 * (1. - epsilon0Sq);
 
  G4double wlPhoton = h_Planck*c_light/photonEnergy0;
 
  // Sample the energy of the scattered photon
  G4double epsilon;
  G4double epsilonSq;
  G4double oneCosT;
  G4double sinT2;
  G4double gReject;
 
  if (verboseLevel > 3) {
    G4cout << "Started loop to sample gamma energy" << G4endl;
  }
  
  do {
    if ( alpha1/(alpha1+alpha2) > G4UniformRand())
      {
        epsilon = G4Exp(-alpha1 * G4UniformRand());  
        epsilonSq = epsilon * epsilon;
      }
      else
      {
        epsilonSq = epsilon0Sq + (1. - epsilon0Sq) * G4UniformRand();
        epsilon = std::sqrt(epsilonSq);
      }
 
      oneCosT = (1. - epsilon) / ( epsilon * e0m);
      sinT2 = oneCosT * (2. - oneCosT);
      G4double x = std::sqrt(oneCosT/2.) * cm / wlPhoton;
      G4double scatteringFunction = ComputeScatteringFunction(x, Z);
      gReject = (1. - epsilon * sinT2 / (1. + epsilonSq)) * scatteringFunction;
 
  } while(gReject < G4UniformRand()*Z);
 
  G4double cosTheta = 1. - oneCosT;
  G4double sinTheta = std::sqrt (sinT2);
  G4double phi = twopi * G4UniformRand() ;
  G4double dirx = sinTheta * std::cos(phi);
  G4double diry = sinTheta * std::sin(phi);
  G4double dirz = cosTheta ;
 
  // Doppler broadening -  Method based on:
  // Y. Namito, S. Ban and H. Hirayama, 
  // "Implementation of the Doppler Broadening of a Compton-Scattered Photon 
  // into the EGS4 Code", NIM A 349, pp. 489-494, 1994
  
  // Maximum number of sampling iterations
  static G4int maxDopplerIterations = 1000;
  G4double bindingE = 0.;
  G4double photonEoriginal = epsilon * photonEnergy0;
  G4double photonE = -1.;
  G4int iteration = 0;
  G4double eMax = photonEnergy0;
 
  G4int shellIdx = 0;
 
  if (verboseLevel > 3) {
    G4cout << "Started loop to sample broading" << G4endl;
  }
 
  do
    {
      ++iteration;
      // Select shell based on shell occupancy
      shellIdx = shellData->SelectRandomShell(Z);
      bindingE = shellData->BindingEnergy(Z,shellIdx);
 
      if (verboseLevel > 3) {
    G4cout << "Shell ID= " << shellIdx 
           << " Ebind(keV)= " << bindingE/keV << G4endl;
      }
      
      eMax = photonEnergy0 - bindingE;
     
      // Randomly sample bound electron momentum 
      // (memento: the data set is in Atomic Units)
      G4double pSample = profileData->RandomSelectMomentum(Z,shellIdx);
      if (verboseLevel > 3) {
    G4cout << "pSample= " << pSample << G4endl;
      }
      // Rescale from atomic units
      G4double pDoppler = pSample * fine_structure_const;
      G4double pDoppler2 = pDoppler * pDoppler;
      G4double var2 = 1. + oneCosT * e0m;
      G4double var3 = var2*var2 - pDoppler2;
      G4double var4 = var2 - pDoppler2 * cosTheta;
      G4double var = var4*var4 - var3 + pDoppler2 * var3;
      if (var > 0.)
    {
      G4double varSqrt = std::sqrt(var);        
      G4double scale = photonEnergy0 / var3;  
          // Random select either root
      if (G4UniformRand() < 0.5) { photonE = (var4 - varSqrt) * scale; }
      else                       { photonE = (var4 + varSqrt) * scale; }
    } 
      else
    {
      photonE = -1.;
    }
   } while (iteration <= maxDopplerIterations && photonE > eMax); 
         
  // End of recalculation of photon energy with Doppler broadening
  // Revert to original if maximum number of iterations threshold 
  // has been reached
  if (iteration >= maxDopplerIterations)
    {
      photonE = photonEoriginal;
      bindingE = 0.;
    }
 
  // Update G4VParticleChange for the scattered photon
  G4ThreeVector photonDirection1(dirx,diry,dirz);
  photonDirection1.rotateUz(photonDirection0);
  fParticleChange->ProposeMomentumDirection(photonDirection1) ;
 
  G4double photonEnergy1 = photonE;
 
  if (photonEnergy1 > 0.) {
    fParticleChange->SetProposedKineticEnergy(photonEnergy1) ;
 
  } else {
    // photon absorbed
    photonEnergy1 = 0.;
    fParticleChange->SetProposedKineticEnergy(0.) ;
    fParticleChange->ProposeTrackStatus(fStopAndKill);   
    fParticleChange->ProposeLocalEnergyDeposit(photonEnergy0);
    return;
  }
 
  // Kinematics of the scattered electron
  G4double eKineticEnergy = photonEnergy0 - photonEnergy1 - bindingE;
 
  // protection against negative final energy: no e- is created
  if(eKineticEnergy < 0.0) {
    fParticleChange->ProposeLocalEnergyDeposit(photonEnergy0 - photonEnergy1);
    return;
  }
 
  G4double eTotalEnergy = eKineticEnergy + electron_mass_c2;
 
  G4double electronE = photonEnergy0 * (1. - epsilon) + electron_mass_c2; 
  G4double electronP2 = 
    electronE*electronE - electron_mass_c2*electron_mass_c2;
  G4double sinThetaE = -1.;
  G4double cosThetaE = 0.;
  if (electronP2 > 0.)
    {
      cosThetaE = (eTotalEnergy + photonEnergy1 )* 
    (1. - epsilon) / std::sqrt(electronP2);
      sinThetaE = -1. * sqrt(1. - cosThetaE * cosThetaE); 
    }
  
  G4double eDirX = sinThetaE * std::cos(phi);
  G4double eDirY = sinThetaE * std::sin(phi);
  G4double eDirZ = cosThetaE;
 
  G4ThreeVector eDirection(eDirX,eDirY,eDirZ);
  eDirection.rotateUz(photonDirection0);
  G4DynamicParticle* dp = new G4DynamicParticle (G4Electron::Electron(),
                         eDirection,eKineticEnergy) ;
  fvect->push_back(dp);
 
  // sample deexcitation
  if (verboseLevel > 3) {
    G4cout << "Started atomic de-excitation " << fAtomDeexcitation << G4endl;
  }
 
  if(nullptr != fAtomDeexcitation && iteration < maxDopplerIterations) {
    G4int index = couple->GetIndex();
    if(fAtomDeexcitation->CheckDeexcitationActiveRegion(index)) {
      size_t nbefore = fvect->size();
      G4AtomicShellEnumerator as = G4AtomicShellEnumerator(shellIdx);
      const G4AtomicShell* shell = fAtomDeexcitation->GetAtomicShell(Z, as);
      fAtomDeexcitation->GenerateParticles(fvect, shell, Z, index);
      size_t nafter = fvect->size();
      if(nafter > nbefore) {
    for (size_t i=nbefore; i<nafter; ++i) {
          //Check if there is enough residual energy 
          if (bindingE >= ((*fvect)[i])->GetKineticEnergy())
           {
             //Ok, this is a valid secondary: keep it
         bindingE -= ((*fvect)[i])->GetKineticEnergy();
           }
          else
           {
         //Invalid secondary: not enough energy to create it!
         //Keep its energy in the local deposit
             delete (*fvect)[i]; 
             (*fvect)[i]=0;
           }
    } 
      }
    }
  }
  bindingE = std::max(bindingE, 0.0);
  fParticleChange->ProposeLocalEnergyDeposit(bindingE);
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
G4double
G4LivermoreComptonModel::ComputeScatteringFunction(G4double x, G4int Z)
{
  G4double value = Z;
  if(x <= ScatFuncFitParam[Z][3])
  {
    G4double lgq = G4Log(x) / ln10;
 
    if(lgq < ScatFuncFitParam[Z][1])
    {
      value = ScatFuncFitParam[Z][4] + lgq * ScatFuncFitParam[Z][5];
    }
    else if(lgq >= ScatFuncFitParam[Z][1] && lgq < ScatFuncFitParam[Z][2])
    {
      value = ScatFuncFitParam[Z][6] +
              lgq * (ScatFuncFitParam[Z][7] +
                     lgq * (ScatFuncFitParam[Z][8] +
                            lgq * (ScatFuncFitParam[Z][9] +
                                   lgq * ScatFuncFitParam[Z][10])));
    }
    else
    {
      value = ScatFuncFitParam[Z][11] +
              lgq * (ScatFuncFitParam[Z][12] +
                     lgq * (ScatFuncFitParam[Z][13] +
                            lgq * (ScatFuncFitParam[Z][14] +
                                   lgq * ScatFuncFitParam[Z][15])));
    }
    value = G4Exp(value * ln10);
  }
  // G4cout << "    value= " << value << G4endl;
  return value;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
void 
G4LivermoreComptonModel::InitialiseForElement(const G4ParticleDefinition*, 
                          G4int Z)
{
  G4AutoLock l(&LivermoreComptonModelMutex);
  if(data[Z] == nullptr) { ReadData(Z); }
  l.unlock();
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
 
//Fitting data to compute scattering function based on EPICS2017
const G4double G4LivermoreComptonModel::ScatFuncFitParam[101][16] = {
  {0,              0.,             0.,              0.,              0.,              0.,               0.,              0.,               0.,              0.,               0.,              0.,               0.,              0.,               0.,              0.},
  {1, 6.000000000e+00, 7.087999300e+00, 1.499680000e+08, -1.435559123e+01, 2.000000043e+00, -3.925518125e+02, 2.434944521e+02, -5.784393623e+01, 6.160181204e+00, -2.461326602e-01, -1.649463594e+03, 8.121933215e+02, -1.498313316e+02, 1.227279742e+01, -3.765996345e-01},
  {2, 6.000000000e+00, 7.199000403e+00, 2.500350000e+08, -1.430103027e+01, 2.000000041e+00, 3.574019365e+02, -1.978574937e+02, 3.971327838e+01, -3.443224867e+00, 1.091825227e-01, -4.009960832e+02, 1.575831469e+02, -2.174763446e+01, 1.185163045e+00, -1.814503741e-02},
  {3, 6.000000000e+00, 7.301000136e+00, 3.999450000e+08, -1.357675458e+01, 2.000000074e+00, 7.051635443e+02, -4.223841786e+02, 9.318729225e+01, -9.002642767e+00, 3.220625771e-01, 1.524679907e+03, -7.851479582e+02, 1.509941052e+02, -1.285477984e+01, 4.089348830e-01},
  {4, 6.000000000e+00, 7.349500202e+00, 5.000350000e+08, -1.375202671e+01, 1.999999994e+00, -1.832909604e+02, 1.193997722e+02, -3.034328318e+01, 3.471545044e+00, -1.484222463e-01, 1.397476657e+03, -7.026416933e+02, 1.320720559e+02, -1.099824430e+01, 3.424610532e-01},
  {5, 6.000000000e+00, 7.388999972e+00, 5.997910000e+08, -1.380548571e+01, 2.000000004e+00, -2.334197545e+02, 1.467013466e+02, -3.574851109e+01, 3.925047955e+00, -1.616186492e-01, 6.784713308e+02, -3.419562074e+02, 6.433945831e+01, -5.354244209e+00, 1.663784966e-01},
  {6, 6.000000000e+00, 7.422500001e+00, 6.998420000e+08, -1.388639003e+01, 1.999999863e+00, -2.460254935e+02, 1.516613633e+02, -3.622024219e+01, 3.900099543e+00, -1.576557530e-01, -1.610185428e+02, 7.010907070e+01, -1.142375397e+01, 8.303365180e-01, -2.273786010e-02},
  {7, 6.000000000e+00, 7.451499931e+00, 7.998340000e+08, -1.388605429e+01, 1.999999612e+00, -3.054540719e+02, 1.877740247e+02, -4.440273010e+01, 4.718886370e+00, -1.881615004e-01, -2.263864349e+02, 1.017885461e+02, -1.716982752e+01, 1.292954622e+00, -3.668301946e-02},
  {8, 6.000000000e+00, 7.451499931e+00, 7.998340000e+08, -1.395860675e+01, 1.999999906e+00, -3.877174895e+02, 2.345831969e+02, -5.431822300e+01, 5.643262324e+00, -2.200840540e-01, -7.949384302e+02, 3.757293602e+02, -6.661741851e+01, 5.256265086e+00, -1.556986777e-01},
  {9, 6.000000000e+00, 7.451499931e+00, 7.998340000e+08, -1.400000063e+01, 2.000000106e+00, -2.939854827e+02, 1.784214589e+02, -4.168473845e+01, 4.377669850e+00, -1.724300716e-01, -1.169326170e+03, 5.545642014e+02, -9.863024948e+01, 7.801721240e+00, -2.315522357e-01},
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};
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......