G4LivermoreComptonModel.cc

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// $Id: G4LivermoreComptonModel.cc 76988 2013-11-20 09:54:40Z gcosmo $
// GEANT4 tag $Name: not supported by cvs2svn $
//
//
// 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 "G4ShellData.hh"
#include "G4DopplerProfile.hh"
#include "G4Log.hh"
#include "G4Exp.hh"

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....

using namespace std;

G4int G4LivermoreComptonModel::maxZ = 99;
G4LPhysicsFreeVector* G4LivermoreComptonModel::data[] = {0};
G4ShellData*       G4LivermoreComptonModel::shellData = 0;
G4DopplerProfile*  G4LivermoreComptonModel::profileData = 0;

static const G4double ln10 = G4Log(10.);

G4LivermoreComptonModel::G4LivermoreComptonModel(const G4ParticleDefinition*, 
                                                 const G4String& nam)
  : G4VEmModel(nam),isInitialised(false)
{
  lowestEnergy = 10 * eV;

  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 = 0;
    delete profileData;
    profileData = 0;
  }
}

//....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

    char* path = getenv("G4LEDATA");

    G4ProductionCutsTable* theCoupleTable = 
      G4ProductionCutsTable::GetProductionCutsTable();
    G4int numOfCouples = theCoupleTable->GetTableSize();
  
    for(G4int i=0; i<numOfCouples; ++i) {
      const G4Material* material = 
        theCoupleTable->GetMaterialCutsCouple(i)->GetMaterial();
      const G4ElementVector* theElementVector = material->GetElementVector();
      G4int nelm = material->GetNumberOfElements();
    
      for (G4int j=0; j<nelm; ++j) {
        G4int Z = G4lrint((*theElementVector)[j]->GetZ());
        if(Z < 1)        { Z = 1; }
        else if(Z > maxZ){ Z = maxZ; }

        if( (!data[Z]) ) { ReadData(Z, path); }
      }
    }

    // For Doppler broadening
    if(!shellData) {
      shellData = new G4ShellData(); 
      shellData->SetOccupancyData();
      G4String file = "/doppler/shell-doppler";
      shellData->LoadData(file);
    }
    if(!profileData) { 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]) { return; }  
  const char* datadir = path;
  if(!datadir) 
  {
    datadir = getenv("G4LEDATA");
    if(!datadir) 
    {
      G4Exception("G4LivermoreComptonModel::ReadData()",
                  "em0006",FatalException,
                  "Environment variable G4LEDATA not defined");
      return;
    }
  }
  
  data[Z] = new G4LPhysicsFreeVector();
  
  // Activation of spline interpolation
  data[Z]->SetSpline(false);
  
  std::ostringstream ost;
  ost << datadir << "/livermore/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 G4EMLOW6.34 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 < lowestEnergy) { return 0.0; }

  G4int intZ = G4lrint(Z);
  if(intZ < 1 || intZ > maxZ) { return cs; } 

  G4LPhysicsFreeVector* pv = data[intZ];

  // if element was not initialised
  // do initialisation safely for MT mode
  if(!pv) 
    {
      InitialiseForElement(0, intZ);
      pv = data[intZ];
      if(!pv) { return cs; }
    }

  G4int n = 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;
  }
  
  // low-energy gamma is absorpted by this process
  if (photonEnergy0 <= lowestEnergy) 
    {
      fParticleChange->ProposeTrackStatus(fStopAndKill);
      fParticleChange->SetProposedKineticEnergy(0.);
      fParticleChange->ProposeLocalEnergyDeposit(photonEnergy0);
      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 = G4lrint(elm->GetZ());

  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); 
  // (photonE < 0. || photonE > eMax || photonE < eMax*G4UniformRand()) );
            
 
  // 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(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) {
          bindingE -= ((*fvect)[i])->GetKineticEnergy();
        } 
      }
    }
  }
  if(bindingE < 0.0) { bindingE = 0.0; }
  fParticleChange->ProposeLocalEnergyDeposit(bindingE);
}

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......

G4double 
G4LivermoreComptonModel::ComputeScatteringFunction(G4double x, G4int Z)
{
  G4double value = Z;
  if (x <= ScatFuncFitParam[Z][2]) { 

    G4double lgq = G4Log(x)/ln10; 
      
    if (lgq < ScatFuncFitParam[Z][1]) { 
      value = ScatFuncFitParam[Z][3] + lgq*ScatFuncFitParam[Z][4];
    } else {
      value = ScatFuncFitParam[Z][5] + lgq*ScatFuncFitParam[Z][6] + 
        lgq*lgq*ScatFuncFitParam[Z][7] + lgq*lgq*lgq*ScatFuncFitParam[Z][8];
    }
    value = G4Exp(value*ln10);
  }
  //G4cout << "    value= " << value << G4endl;
  return value;
}

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......

#include "G4AutoLock.hh"
namespace { G4Mutex LivermoreComptonModelMutex = G4MUTEX_INITIALIZER; }

void 
G4LivermoreComptonModel::InitialiseForElement(const G4ParticleDefinition*, 
                                              G4int Z)
{
  G4AutoLock l(&LivermoreComptonModelMutex);
  //  G4cout << "G4LivermoreComptonModel::InitialiseForElement Z= " 
  //   << Z << G4endl;
  if(!data[Z]) { ReadData(Z); }
  l.unlock();
}

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......

//Fitting data to compute scattering function 
const G4double G4LivermoreComptonModel::ScatFuncFitParam[101][9] = {
{  0,    0.,          0.,      0.,    0.,       0.,     0.,     0.,    0.},
{  1, 6.673, 1.49968E+08, -14.352, 1.999, -143.374, 50.787, -5.951, 0.2304418},
{  2, 6.500, 2.50035E+08, -14.215, 1.970, -53.649, 13.892, -0.948, 0.006996759},
{  3, 6.551, 3.99945E+08, -13.555, 1.993, -62.090, 21.462, -2.453, 0.093416},
{  4, 6.500, 5.00035E+08, -13.746, 1.998, -127.906, 46.491, -5.614, 0.2262103},
{  5, 6.500, 5.99791E+08, -13.800, 1.998, -131.153, 47.132, -5.619, 0.2233819},
{  6, 6.708, 6.99842E+08, -13.885, 1.999, -128.143, 45.379, -5.325, 0.2083009},
{  7, 6.685, 7.99834E+08, -13.885, 2.000, -131.048, 46.314, -5.421, 0.2114925},
{  8, 6.669, 7.99834E+08, -13.962, 2.001, -128.225, 44.818, -5.183, 0.1997155},
{  9, 6.711, 7.99834E+08, -13.999, 2.000, -122.112, 42.103, -4.796, 0.1819099},
{ 10, 6.702, 7.99834E+08, -14.044, 1.999, -110.143, 37.225, -4.143, 0.1532094},
{ 11, 6.425, 1.00000E+09, -13.423, 1.993, -41.137, 12.313, -1.152, 0.03384553},
{ 12, 6.542, 1.00000E+09, -13.389, 1.997, -53.549, 17.420, -1.840, 0.06431849},
{ 13, 6.570, 1.49968E+09, -13.401, 1.997, -66.243, 22.297, -2.460, 0.09045854},
{ 14, 6.364, 1.49968E+09, -13.452, 1.999, -78.271, 26.757, -3.008, 0.1128195},
{ 15, 6.500, 1.49968E+09, -13.488, 1.998, -85.069, 29.164, -3.291, 0.1239113},
{ 16, 6.500, 1.49968E+09, -13.532, 1.998, -93.640, 32.274, -3.665, 0.1388633},
{ 17, 6.500, 1.49968E+09, -13.584, 2.000, -98.534, 33.958, -3.857, 0.1461557},
{ 18, 6.500, 1.49968E+09, -13.618, 1.999, -100.077, 34.379, -3.891, 0.1468902},
{ 19, 6.500, 1.99986E+09, -13.185, 1.992, -53.819, 17.528, -1.851, 0.0648722},
{ 20, 6.490, 1.99986E+09, -13.123, 1.993, -52.221, 17.169, -1.832, 0.06502094},
{ 21, 6.498, 1.99986E+09, -13.157, 1.994, -55.365, 18.276, -1.961, 0.07002778},
{ 22, 6.495, 1.99986E+09, -13.183, 1.994, -57.412, 18.957, -2.036, 0.07278856},
{ 23, 6.487, 1.99986E+09, -13.216, 1.995, -58.478, 19.270, -2.065, 0.07362722},
{ 24, 6.500, 1.99986E+09, -13.330, 1.997, -62.192, 20.358, -2.167, 0.07666583},
{ 25, 6.488, 1.99986E+09, -13.277, 1.997, -58.007, 18.924, -2.003, 0.0704305},
{ 26, 6.500, 5.00035E+09, -13.292, 1.997, -61.176, 20.067, -2.141, 0.0760269},
{ 27, 6.500, 5.00035E+09, -13.321, 1.998, -61.909, 20.271, -2.159, 0.07653559},
{ 28, 6.500, 5.00035E+09, -13.340, 1.998, -62.402, 20.391, -2.167, 0.07664243},
{ 29, 6.500, 5.00035E+09, -13.439, 1.998, -67.305, 21.954, -2.331, 0.0823267},
{ 30, 6.500, 5.00035E+09, -13.383, 1.999, -62.064, 20.136, -2.122, 0.07437589},
{ 31, 6.500, 5.00035E+09, -13.349, 1.997, -61.068, 19.808, -2.086, 0.07307488},
{ 32, 6.500, 5.00035E+09, -13.373, 1.999, -63.126, 20.553, -2.175, 0.07660222},
{ 33, 6.500, 5.00035E+09, -13.395, 1.999, -65.674, 21.445, -2.278, 0.08054694},
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  };