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 "G4AtomicShell.hh"
#include "G4AutoLock.hh"
#include "G4DopplerProfile.hh"
#include "G4Electron.hh"
#include "G4Exp.hh"
#include "G4Log.hh"
#include "G4LossTableManager.hh"
#include "G4ParticleChangeForGamma.hh"
#include "G4PhysicalConstants.hh"
#include "G4ShellData.hh"
#include "G4SystemOfUnits.hh"
#include "G4VAtomDeexcitation.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;
G4String G4LivermoreComptonModel::gDataDirectory = "";
 
static const G4double ln10 = G4Log(10.);
 
G4LivermoreComptonModel::G4LivermoreComptonModel(const G4ParticleDefinition*, const G4String& nam)
  : G4VEmModel(nam)
{
  fParticleChange = nullptr;
  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 = nullptr;
  fAtomDeexcitation = nullptr;
}
 
//....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()) {
    // Initialise element selector
    InitialiseElementSelectors(particle, cuts);
 
    // Access to elements
    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);
      }
    }
 
    // 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();
    }
  }
 
  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....
 
const G4String& G4LivermoreComptonModel::FindDirectoryPath()
{
  // no check in this method - environment variable is check by utility
  if (gDataDirectory.empty()) {
    auto param = G4EmParameters::Instance();
    std::ostringstream ost;
    if (param->LivermoreDataDir() == "livermore") {
      ost << param->GetDirLEDATA() << "/livermore/comp/";
    }
    else {
      ost << param->GetDirLEDATA() << "/epics2017/comp/";
    }
    gDataDirectory = ost.str();
  }
  return gDataDirectory;
}
 
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
 
void G4LivermoreComptonModel::ReadData(const G4int ZZ)
{
  if (verboseLevel > 1) {
    G4cout << "G4LivermoreComptonModel::ReadData()" << G4endl;
  }
  const G4int Z = std::min(ZZ, maxZ);
 
  if (data[Z] != nullptr) {
    return;
  }
 
  data[Z] = new G4PhysicsFreeVector();
 
  std::ostringstream ost;
  ost << FindDirectoryPath() << "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(nullptr, intZ);
    pv = data[intZ];
    if (pv == nullptr) {
      return cs;
    }
  }
 
  auto 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);
  auto 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();
      auto 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] = nullptr;
          }
        }
      }
    }
  }
  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},
  {10, 6.000000000e+00, 7.451499931e+00, 7.998340000e+08, -1.404575854e+01, 2.000000178e+00,
   -2.615701853e+02, 1.582596311e+02, -3.698114811e+01, 3.889093901e+00, -1.533613504e-01,
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//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......