G4PenelopePhotoElectricModel.cc

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// $Id: G4PenelopePhotoElectricModel.cc 81067 2014-05-20 09:19:32Z gcosmo $
//
// Author: Luciano Pandola
//
// History:
// --------
// 08 Jan 2010   L Pandola  First implementation
// 01 Feb 2011   L Pandola  Suppress fake energy-violation warning when Auger 
//                          is active.
//                          Make sure that fluorescence/Auger is generated 
//                          only if above threshold
// 25 May 2011   L Pandola  Renamed (make v2008 as default Penelope)
// 10 Jun 2011   L Pandola  Migrate atomic deexcitation interface
// 07 Oct 2011   L Pandola  Bug fix (potential violation of energy conservation)
// 27 Sep 2013   L Pandola  Migrate to MT paradigm, only master model manages 
//                          tables.
// 02 Oct 2013   L Pandola  Rewrite sampling algorithm of SelectRandomShell()
//                          to improve CPU performances
//

#include "G4PenelopePhotoElectricModel.hh"
#include "G4PhysicalConstants.hh"
#include "G4SystemOfUnits.hh"
#include "G4ParticleDefinition.hh"
#include "G4MaterialCutsCouple.hh"
#include "G4DynamicParticle.hh"
#include "G4PhysicsTable.hh"
#include "G4PhysicsFreeVector.hh"
#include "G4ElementTable.hh"
#include "G4Element.hh"
#include "G4AtomicTransitionManager.hh"
#include "G4AtomicShell.hh"
#include "G4Gamma.hh"
#include "G4Electron.hh"
#include "G4AutoLock.hh"
#include "G4LossTableManager.hh"

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

G4PenelopePhotoElectricModel::G4PenelopePhotoElectricModel(const G4ParticleDefinition* part,
                                                           const G4String& nam)
  :G4VEmModel(nam),fParticleChange(0),fParticle(0),
   isInitialised(false),fAtomDeexcitation(0),logAtomicShellXS(0),fLocalTable(false)
{
  fIntrinsicLowEnergyLimit = 100.0*eV;
  fIntrinsicHighEnergyLimit = 100.0*GeV;
  //  SetLowEnergyLimit(fIntrinsicLowEnergyLimit);
  SetHighEnergyLimit(fIntrinsicHighEnergyLimit);
  //

  if (part)
    SetParticle(part);

  verboseLevel= 0;
  // 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

  //Mark this model as "applicable" for atomic deexcitation
  SetDeexcitationFlag(true);

  fTransitionManager = G4AtomicTransitionManager::Instance();
}

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

G4PenelopePhotoElectricModel::~G4PenelopePhotoElectricModel()
{  
  if (IsMaster() || fLocalTable)
    {
      std::map <G4int,G4PhysicsTable*>::iterator i;
      if (logAtomicShellXS)
        {
          for (i=logAtomicShellXS->begin();i != logAtomicShellXS->end();i++)
            {
              G4PhysicsTable* tab = i->second;
              //tab->clearAndDestroy();
              delete tab;
            }
        }
      delete logAtomicShellXS;
    }
}

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

void G4PenelopePhotoElectricModel::Initialise(const G4ParticleDefinition* particle,
                                              const G4DataVector& cuts)
{
  if (verboseLevel > 3)
    G4cout << "Calling  G4PenelopePhotoElectricModel::Initialise()" << G4endl;

  fAtomDeexcitation = G4LossTableManager::Instance()->AtomDeexcitation();
  //Issue warning if the AtomicDeexcitation has not been declared
  if (!fAtomDeexcitation)
    {
      G4cout << G4endl;
      G4cout << "WARNING from G4PenelopePhotoElectricModel " << G4endl;
      G4cout << "Atomic de-excitation module is not instantiated, so there will not be ";
      G4cout << "any fluorescence/Auger emission." << G4endl;
      G4cout << "Please make sure this is intended" << G4endl;
    }

  SetParticle(particle);

  //Only the master model creates/fills/destroys the tables
  if (IsMaster() && particle == fParticle)  
    {

      // logAtomicShellXS is created only once, since it is  never cleared
      if (!logAtomicShellXS)
        logAtomicShellXS = new std::map<G4int,G4PhysicsTable*>;
      
      G4ProductionCutsTable* theCoupleTable = 
        G4ProductionCutsTable::GetProductionCutsTable();
      
      for (size_t i=0;i<theCoupleTable->GetTableSize();i++)
        {
          const G4Material* material = 
            theCoupleTable->GetMaterialCutsCouple(i)->GetMaterial();
          const G4ElementVector* theElementVector = material->GetElementVector();
          
          for (size_t j=0;j<material->GetNumberOfElements();j++)
            {
              G4int iZ = (G4int) theElementVector->at(j)->GetZ();
              //read data files only in the master
              if (!logAtomicShellXS->count(iZ))
                ReadDataFile(iZ);             
            }
        }
 

      InitialiseElementSelectors(particle,cuts);     
      
      if (verboseLevel > 0) { 
        G4cout << "Penelope Photo-Electric model v2008 is initialized " << G4endl
               << "Energy range: "
               << LowEnergyLimit() / MeV << " MeV - "
               << HighEnergyLimit() / GeV << " GeV";
      }
    }

  if(isInitialised) return;
  fParticleChange = GetParticleChangeForGamma();
  isInitialised = true;

}

void G4PenelopePhotoElectricModel::InitialiseLocal(const G4ParticleDefinition* part,
                                                     G4VEmModel *masterModel)
{
  if (verboseLevel > 3)
    G4cout << "Calling  G4PenelopePhotoElectricModel::InitialiseLocal()" << G4endl;
 
  //
  //Check that particle matches: one might have multiple master models (e.g. 
  //for e+ and e-).
  //
  if (part == fParticle)
    {
      SetElementSelectors(masterModel->GetElementSelectors());

      //Get the const table pointers from the master to the workers
      const G4PenelopePhotoElectricModel* theModel = 
        static_cast<G4PenelopePhotoElectricModel*> (masterModel);
      
      logAtomicShellXS = theModel->logAtomicShellXS;
     
      //Same verbosity for all workers, as the master
      verboseLevel = theModel->verboseLevel;
    }

 return;
}

//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
namespace { G4Mutex  PenelopePhotoElectricModelMutex = G4MUTEX_INITIALIZER; }
G4double G4PenelopePhotoElectricModel::ComputeCrossSectionPerAtom(
                                                                  const G4ParticleDefinition*,
                                                                  G4double energy,
                                                                  G4double Z, G4double,
                                                                  G4double, G4double)
{
  //
  // Penelope model v2008
  //

  if (verboseLevel > 3)
    G4cout << "Calling ComputeCrossSectionPerAtom() of G4PenelopePhotoElectricModel" << G4endl;

  G4int iZ = (G4int) Z;

  //Either Initialize() was not called, or we are in a slave and InitializeLocal() was 
  //not invoked
  if (!logAtomicShellXS)
    {
      //create a **thread-local** version of the table. Used only for G4EmCalculator and 
      //Unit Tests
      fLocalTable = true;
      logAtomicShellXS = new std::map<G4int,G4PhysicsTable*>;
    }

  //now it should be ok
  if (!logAtomicShellXS->count(iZ))     
    {
      //If we are here, it means that Initialize() was inkoved, but the MaterialTable was 
      //not filled up. This can happen in a UnitTest or via G4EmCalculator
      if (verboseLevel > 0)
        {   
          //Issue a G4Exception (warning) only in verbose mode
          G4ExceptionDescription ed;
          ed << "Unable to retrieve the shell cross section table for Z=" << iZ << G4endl;
          ed << "This can happen only in Unit Tests or via G4EmCalculator" << G4endl;
          G4Exception("G4PenelopePhotoElectricModel::ComputeCrossSectionPerAtom()",
                      "em2038",JustWarning,ed);
        }
      //protect file reading via autolock
      G4AutoLock lock(&PenelopePhotoElectricModelMutex);
      ReadDataFile(iZ);
      lock.unlock();
        
    }

  G4double cross = 0;

  G4PhysicsTable* theTable =  logAtomicShellXS->find(iZ)->second;
  G4PhysicsFreeVector* totalXSLog = (G4PhysicsFreeVector*) (*theTable)[0];

   if (!totalXSLog)
     {
       G4Exception("G4PenelopePhotoElectricModel::ComputeCrossSectionPerAtom()",
                   "em2039",FatalException,
                   "Unable to retrieve the total cross section table");       
       return 0;
     }
   G4double logene = std::log(energy);
   G4double logXS = totalXSLog->Value(logene);
   cross = std::exp(logXS);
 
  if (verboseLevel > 2)
    G4cout << "Photoelectric cross section at " << energy/MeV << " MeV for Z=" << Z <<
      " = " << cross/barn << " barn" << G4endl;
  return cross;
}

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

void G4PenelopePhotoElectricModel::SampleSecondaries(std::vector<G4DynamicParticle*>* fvect,
                                                     const G4MaterialCutsCouple* couple,
                                                     const G4DynamicParticle* aDynamicGamma,
                                                     G4double,
                                                     G4double)
{
  //
  // Photoelectric effect, Penelope model v2008
  //
  // The target atom and the target shell are sampled according to the Livermore 
  // database 
  //  D.E. Cullen et al., Report UCRL-50400 (1989)
  // The angular distribution of the electron in the final state is sampled 
  // according to the Sauter distribution from 
  //  F. Sauter, Ann. Phys. 11 (1931) 454
  // The energy of the final electron is given by the initial photon energy minus 
  // the binding energy. Fluorescence de-excitation is subsequently produced 
  // (to fill the vacancy) according to the general Geant4 G4DeexcitationManager:
  //  J. Stepanek, Comp. Phys. Comm. 1206 pp 1-1-9 (1997)

  if (verboseLevel > 3)
    G4cout << "Calling SamplingSecondaries() of G4PenelopePhotoElectricModel" << G4endl;

  G4double photonEnergy = aDynamicGamma->GetKineticEnergy();

  // always kill primary
  fParticleChange->ProposeTrackStatus(fStopAndKill);
  fParticleChange->SetProposedKineticEnergy(0.);

  if (photonEnergy <= fIntrinsicLowEnergyLimit)
    {
      fParticleChange->ProposeLocalEnergyDeposit(photonEnergy);
      return ;
    }

  G4ParticleMomentum photonDirection = aDynamicGamma->GetMomentumDirection();

  // Select randomly one element in the current material
  if (verboseLevel > 2)
    G4cout << "Going to select element in " << couple->GetMaterial()->GetName() << G4endl;

  // atom can be selected efficiently if element selectors are initialised
  const G4Element* anElement =
    SelectRandomAtom(couple,G4Gamma::GammaDefinition(),photonEnergy);
  G4int Z = (G4int) anElement->GetZ();
  if (verboseLevel > 2)
    G4cout << "Selected " << anElement->GetName() << G4endl;
  
  // Select the ionised shell in the current atom according to shell cross sections
  //shellIndex = 0 --> K shell
  //             1-3 --> L shells
  //             4-8 --> M shells
  //             9 --> outer shells cumulatively
  //
  size_t shellIndex = SelectRandomShell(Z,photonEnergy);

  if (verboseLevel > 2)
    G4cout << "Selected shell " << shellIndex << " of element " << anElement->GetName() << G4endl;

  // Retrieve the corresponding identifier and binding energy of the selected shell
  const G4AtomicTransitionManager* transitionManager = G4AtomicTransitionManager::Instance();

  //The number of shell cross section possibly reported in the Penelope database 
  //might be different from the number of shells in the G4AtomicTransitionManager
  //(namely, Penelope may contain more shell, especially for very light elements).
  //In order to avoid a warning message from the G4AtomicTransitionManager, I 
  //add this protection. Results are anyway changed, because when G4AtomicTransitionManager
  //has a shellID>maxID, it sets the shellID to the last valid shell. 
  size_t numberOfShells = (size_t) transitionManager->NumberOfShells(Z);
  if (shellIndex >= numberOfShells)
    shellIndex = numberOfShells-1;

  const G4AtomicShell* shell = fTransitionManager->Shell(Z,shellIndex);
  G4double bindingEnergy = shell->BindingEnergy();
  //G4int shellId = shell->ShellId();

  //Penelope considers only K, L and M shells. Cross sections of outer shells are 
  //not included in the Penelope database. If SelectRandomShell() returns 
  //shellIndex = 9, it means that an outer shell was ionized. In this case the 
  //Penelope recipe is to set bindingEnergy = 0 (the energy is entirely assigned 
  //to the electron) and to disregard fluorescence.
  if (shellIndex == 9)
    bindingEnergy = 0.*eV;


  G4double localEnergyDeposit = 0.0;
  G4double cosTheta = 1.0;

  // Primary outcoming electron
  G4double eKineticEnergy = photonEnergy - bindingEnergy;
  
  // There may be cases where the binding energy of the selected shell is > photon energy
  // In such cases do not generate secondaries
  if (eKineticEnergy > 0.)
    {
      // The electron is created
      // Direction sampled from the Sauter distribution
      cosTheta = SampleElectronDirection(eKineticEnergy);
      G4double sinTheta = std::sqrt(1-cosTheta*cosTheta);
      G4double phi = twopi * G4UniformRand() ;
      G4double dirx = sinTheta * std::cos(phi);
      G4double diry = sinTheta * std::sin(phi);
      G4double dirz = cosTheta ;
      G4ThreeVector electronDirection(dirx,diry,dirz); //electron direction
      electronDirection.rotateUz(photonDirection);
      G4DynamicParticle* electron = new G4DynamicParticle (G4Electron::Electron(), 
                                                           electronDirection, 
                                                           eKineticEnergy);
      fvect->push_back(electron);
    } 
  else    
    bindingEnergy = photonEnergy;


  G4double energyInFluorescence = 0; //testing purposes
  G4double energyInAuger = 0; //testing purposes
 
  //Now, take care of fluorescence, if required. According to the Penelope
  //recipe, I have to skip fluoresence completely if shellIndex == 9 
  //(= sampling of a shell outer than K,L,M)
  if (fAtomDeexcitation && shellIndex<9)
    {      
      G4int index = couple->GetIndex();
      if (fAtomDeexcitation->CheckDeexcitationActiveRegion(index))
        {       
          size_t nBefore = fvect->size();
          fAtomDeexcitation->GenerateParticles(fvect,shell,Z,index);
          size_t nAfter = fvect->size();

          if (nAfter > nBefore) //actual production of fluorescence
            {
              for (size_t j=nBefore;j<nAfter;j++) //loop on products
                {
                  G4double itsEnergy = ((*fvect)[j])->GetKineticEnergy();
                  bindingEnergy -= itsEnergy;
                  if (((*fvect)[j])->GetParticleDefinition() == G4Gamma::Definition())
                    energyInFluorescence += itsEnergy;
                  else if (((*fvect)[j])->GetParticleDefinition() == G4Electron::Definition())
                    energyInAuger += itsEnergy;           
                }
            }
        }
    }

  //Residual energy is deposited locally
  localEnergyDeposit += bindingEnergy;
      
  if (localEnergyDeposit < 0)
    {
      G4cout << "WARNING - "
             << "G4PenelopePhotoElectricModel::SampleSecondaries() - Negative energy deposit"
             << G4endl;
      localEnergyDeposit = 0;
    }

  fParticleChange->ProposeLocalEnergyDeposit(localEnergyDeposit);

  if (verboseLevel > 1)
    {
      G4cout << "-----------------------------------------------------------" << G4endl;
      G4cout << "Energy balance from G4PenelopePhotoElectric" << G4endl;
      G4cout << "Selected shell: " << WriteTargetShell(shellIndex) << " of element " << 
        anElement->GetName() << G4endl;
      G4cout << "Incoming photon energy: " << photonEnergy/keV << " keV" << G4endl;
      G4cout << "-----------------------------------------------------------" << G4endl;
      if (eKineticEnergy)
        G4cout << "Outgoing electron " << eKineticEnergy/keV << " keV" << G4endl;
      if (energyInFluorescence)
        G4cout << "Fluorescence x-rays: " << energyInFluorescence/keV << " keV" << G4endl;
      if (energyInAuger)
        G4cout << "Auger electrons: " << energyInAuger/keV << " keV" << G4endl;
      G4cout << "Local energy deposit " << localEnergyDeposit/keV << " keV" << G4endl;
      G4cout << "Total final state: " << 
        (eKineticEnergy+energyInFluorescence+localEnergyDeposit+energyInAuger)/keV << 
        " keV" << G4endl;
      G4cout << "-----------------------------------------------------------" << G4endl;
    }
  if (verboseLevel > 0)
    {
      G4double energyDiff = 
        std::fabs(eKineticEnergy+energyInFluorescence+localEnergyDeposit+energyInAuger-photonEnergy);
      if (energyDiff > 0.05*keV)
        {
          G4cout << "Warning from G4PenelopePhotoElectric: problem with energy conservation: " << 
            (eKineticEnergy+energyInFluorescence+localEnergyDeposit+energyInAuger)/keV 
                 << " keV (final) vs. " << 
            photonEnergy/keV << " keV (initial)" << G4endl;
          G4cout << "-----------------------------------------------------------" << G4endl;
          G4cout << "Energy balance from G4PenelopePhotoElectric" << G4endl;
          G4cout << "Selected shell: " << WriteTargetShell(shellIndex) << " of element " << 
            anElement->GetName() << G4endl;
          G4cout << "Incoming photon energy: " << photonEnergy/keV << " keV" << G4endl;
          G4cout << "-----------------------------------------------------------" << G4endl;
          if (eKineticEnergy)
            G4cout << "Outgoing electron " << eKineticEnergy/keV << " keV" << G4endl;
          if (energyInFluorescence)
            G4cout << "Fluorescence x-rays: " << energyInFluorescence/keV << " keV" << G4endl;
          if (energyInAuger)
            G4cout << "Auger electrons: " << energyInAuger/keV << " keV" << G4endl;
          G4cout << "Local energy deposit " << localEnergyDeposit/keV << " keV" << G4endl;
          G4cout << "Total final state: " << 
            (eKineticEnergy+energyInFluorescence+localEnergyDeposit+energyInAuger)/keV << 
            " keV" << G4endl;
          G4cout << "-----------------------------------------------------------" << G4endl;
        }
    }
}

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

G4double G4PenelopePhotoElectricModel::SampleElectronDirection(G4double energy)
{
  G4double costheta = 1.0;
  if (energy>1*GeV) return costheta;
 
  //1) initialize energy-dependent variables
  // Variable naming according to Eq. (2.24) of Penelope Manual
  // (pag. 44)
  G4double gamma = 1.0 + energy/electron_mass_c2;
  G4double gamma2 = gamma*gamma;
  G4double beta = std::sqrt((gamma2-1.0)/gamma2);
   
  // ac corresponds to "A" of Eq. (2.31)
  //
  G4double ac = (1.0/beta) - 1.0;
  G4double a1 = 0.5*beta*gamma*(gamma-1.0)*(gamma-2.0);
  G4double a2 = ac + 2.0;
  G4double gtmax = 2.0*(a1 + 1.0/ac);
 
  G4double tsam = 0;
  G4double gtr = 0;

  //2) sampling. Eq. (2.31) of Penelope Manual
  // tsam = 1-std::cos(theta)
  // gtr = rejection function according to Eq. (2.28)
  do{
    G4double rand = G4UniformRand();
    tsam = 2.0*ac * (2.0*rand + a2*std::sqrt(rand)) / (a2*a2 - 4.0*rand);
    gtr = (2.0 - tsam) * (a1 + 1.0/(ac+tsam));
  }while(G4UniformRand()*gtmax > gtr);
  costheta = 1.0-tsam;
  

  return costheta;
}

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

void G4PenelopePhotoElectricModel::ReadDataFile(G4int Z)
{
  if (!IsMaster())    
      //Should not be here!
    G4Exception("G4PenelopePhotoElectricModel::ReadDataFile()",
                "em0100",FatalException,"Worker thread in this method");   

  if (verboseLevel > 2)
    {
      G4cout << "G4PenelopePhotoElectricModel::ReadDataFile()" << G4endl;
      G4cout << "Going to read PhotoElectric data files for Z=" << Z << G4endl;
    }
 
  char* path = getenv("G4LEDATA");
  if (!path)
    {
      G4String excep = "G4PenelopePhotoElectricModel - G4LEDATA environment variable not set!";
      G4Exception("G4PenelopePhotoElectricModel::ReadDataFile()",
                  "em0006",FatalException,excep);
      return;
    }
 
  /*
    Read the cross section file
  */
  std::ostringstream ost;
  if (Z>9)
    ost << path << "/penelope/photoelectric/pdgph" << Z << ".p08";
  else
    ost << path << "/penelope/photoelectric/pdgph0" << Z << ".p08";
  std::ifstream file(ost.str().c_str());
  if (!file.is_open())
    {
      G4String excep = "G4PenelopePhotoElectricModel - data file " + G4String(ost.str()) + " not found!";
      G4Exception("G4PenelopePhotoElectricModel::ReadDataFile()",
                  "em0003",FatalException,excep);
    }
  //I have to know in advance how many points are in the data list
  //to initialize the G4PhysicsFreeVector()
  size_t ndata=0;
  G4String line;
  while( getline(file, line) )
    ndata++;
  ndata -= 1;
  //G4cout << "Found: " << ndata << " lines" << G4endl;

  file.clear();
  file.close();
  file.open(ost.str().c_str());

  G4int readZ =0;
  size_t nShells= 0;
  file >> readZ >> nShells;

  if (verboseLevel > 3)
    G4cout << "Element Z=" << Z << " , nShells = " << nShells << G4endl;

  //check the right file is opened.
  if (readZ != Z || nShells <= 0 || nShells > 50) //protect nShell against large values
    {
      G4ExceptionDescription ed;
      ed << "Corrupted data file for Z=" << Z << G4endl;
      G4Exception("G4PenelopePhotoElectricModel::ReadDataFile()",
                  "em0005",FatalException,ed);
      return;
    }
  G4PhysicsTable* thePhysicsTable = new G4PhysicsTable();

  //the table has to contain nShell+1 G4PhysicsFreeVectors, 
  //(theTable)[0] --> total cross section
  //(theTable)[ishell] --> cross section for shell (ishell-1)

  //reserve space for the vectors
  //everything is log-log
  for (size_t i=0;i<nShells+1;i++)
    thePhysicsTable->push_back(new G4PhysicsFreeVector(ndata));

  size_t k =0;
  for (k=0;k<ndata && !file.eof();k++)
    {
      G4double energy = 0;
      G4double aValue = 0;
      file >> energy ;
      energy *= eV;
      G4double logene = std::log(energy);
      //loop on the columns
      for (size_t i=0;i<nShells+1;i++)
        {
          file >> aValue;
          aValue *= barn;
          G4PhysicsFreeVector* theVec = (G4PhysicsFreeVector*) ((*thePhysicsTable)[i]);  
          if (aValue < 1e-40*cm2) //protection against log(0)
            aValue = 1e-40*cm2;
          theVec->PutValue(k,logene,std::log(aValue));
        }
    }

  if (verboseLevel > 2)
    {
      G4cout << "G4PenelopePhotoElectricModel: read " << k << " points for element Z = " 
             << Z << G4endl;
    }

  logAtomicShellXS->insert(std::make_pair(Z,thePhysicsTable));
 
  file.close();
  return;
}

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

size_t G4PenelopePhotoElectricModel::GetNumberOfShellXS(G4int Z)
{
  if (!IsMaster())
    //Should not be here!
    G4Exception("G4PenelopePhotoElectricModel::GetNumberOfShellXS()",
                "em0100",FatalException,"Worker thread in this method");    

  //read data files
  if (!logAtomicShellXS->count(Z))
    ReadDataFile(Z);
  //now it should be ok
  if (!logAtomicShellXS->count(Z))
     {
       G4ExceptionDescription ed;
       ed << "Cannot find shell cross section data for Z=" << Z << G4endl;
       G4Exception("G4PenelopePhotoElectricModel::GetNumberOfShellXS()",
                   "em2038",FatalException,ed);
     }
  //one vector is allocated for the _total_ cross section
  size_t nEntries = logAtomicShellXS->find(Z)->second->entries();
  return  (nEntries-1);
}

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

G4double G4PenelopePhotoElectricModel::GetShellCrossSection(G4int Z,size_t shellID,G4double energy)
{
  //this forces also the loading of the data
  size_t entries = GetNumberOfShellXS(Z);

  if (shellID >= entries)
    {
      G4cout << "Element Z=" << Z << " has data for " << entries << " shells only" << G4endl;
      G4cout << "so shellID should be from 0 to " << entries-1 << G4endl;
      return 0;
    }
  
  G4PhysicsTable* theTable =  logAtomicShellXS->find(Z)->second;
  //[0] is the total XS, shellID is in the element [shellID+1]
  G4PhysicsFreeVector* totalXSLog = (G4PhysicsFreeVector*) (*theTable)[shellID+1];
 
  if (!totalXSLog)
     {
       G4Exception("G4PenelopePhotoElectricModel::GetShellCrossSection()",
                   "em2039",FatalException,
                   "Unable to retrieve the total cross section table");
       return 0;
     }
   G4double logene = std::log(energy);
   G4double logXS = totalXSLog->Value(logene);
   G4double cross = std::exp(logXS);
   if (cross < 2e-40*cm2) cross = 0;
   return cross;
}

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

G4String G4PenelopePhotoElectricModel::WriteTargetShell(size_t shellID)
{
  G4String theShell = "outer shell";
  if (shellID == 0)
    theShell = "K";
  else if (shellID == 1)
    theShell = "L1";
  else if (shellID == 2)
    theShell = "L2";
  else if (shellID == 3)
    theShell = "L3";
  else if (shellID == 4)
    theShell = "M1";
  else if (shellID == 5)
    theShell = "M2";
  else if (shellID == 6)
    theShell = "M3";
  else if (shellID == 7)
    theShell = "M4";
  else if (shellID == 8)
    theShell = "M5";
      
  return theShell;
}

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

void G4PenelopePhotoElectricModel::SetParticle(const G4ParticleDefinition* p)
{
  if(!fParticle) {
    fParticle = p;  
  }
}

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

size_t G4PenelopePhotoElectricModel::SelectRandomShell(G4int Z,G4double energy)
{
  G4double logEnergy = std::log(energy);

  //Check if data have been read (it should be!)
  if (!logAtomicShellXS->count(Z))
     {
       G4ExceptionDescription ed;
       ed << "Cannot find shell cross section data for Z=" << Z << G4endl;
       G4Exception("G4PenelopePhotoElectricModel::SelectRandomShell()",
                   "em2038",FatalException,ed);
     }

  // size_t shellIndex = 0;
 
  G4PhysicsTable* theTable =  logAtomicShellXS->find(Z)->second;

  G4double sum = 0;

  G4PhysicsFreeVector* totalXSLog = (G4PhysicsFreeVector*) (*theTable)[0];
  G4double logXS = totalXSLog->Value(logEnergy);
  G4double totalXS = std::exp(logXS);
                                           
  //Notice: totalXS is the total cross section and it does *not* correspond to 
  //the sum of partialXS's, since these include only K, L and M shells.
  //
  // Therefore, here one have to consider the possibility of ionisation of 
  // an outer shell. Conventionally, it is indicated with id=10 in Penelope
  //
  G4double random = G4UniformRand()*totalXS; 

  for (size_t k=1;k<theTable->entries();k++)
    {
      //Add one shell
      G4PhysicsFreeVector* partialXSLog = (G4PhysicsFreeVector*) (*theTable)[k];
      G4double logXSLocal = partialXSLog->Value(logEnergy);
      G4double partialXS = std::exp(logXSLocal);
      sum += partialXS;
      if (random <= sum)        
        return k-1;     
    }
  //none of the shells K, L, M: return outer shell
  return 9;
}