G4DNAWaterDissociationDisplacer.cc

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//
// $Id: G4DNAWaterDissociationDisplacer.cc 101362 2016-11-15 15:26:23Z gcosmo $
//
// Author: Mathieu Karamitros
//
// WARNING : This class is released as a prototype.
// It might strongly evolve or even disapear in the next releases.
//
// History:
// -----------
// 10 Oct 2011 M.Karamitros created
//
// -------------------------------------------------------------------

#include "G4DNAWaterDissociationDisplacer.hh"
#include "G4PhysicalConstants.hh"
#include "G4SystemOfUnits.hh"
#include "G4H2O.hh"
#include "G4H2.hh"
#include "G4Hydrogen.hh"
#include "G4OH.hh"
#include "G4H3O.hh"
#include "G4Electron_aq.hh"
#include "G4H2O2.hh"
#include "Randomize.hh"
#include "G4Molecule.hh"
#include "G4MolecularConfiguration.hh"
#include "G4RandomDirection.hh"
#include "G4Exp.hh"
#include "G4UnitsTable.hh"

using namespace std;

//------------------------------------------------------------------------------

G4CT_COUNT_IMPL(G4DNAWaterDissociationDisplacer,
                Ionisation_DissociationDecay)
G4CT_COUNT_IMPL(G4DNAWaterDissociationDisplacer,
                A1B1_DissociationDecay)
G4CT_COUNT_IMPL(G4DNAWaterDissociationDisplacer,
                B1A1_DissociationDecay)
G4CT_COUNT_IMPL(G4DNAWaterDissociationDisplacer,
                AutoIonisation)
G4CT_COUNT_IMPL(G4DNAWaterDissociationDisplacer,
                DissociativeAttachment)

//------------------------------------------------------------------------------
#ifdef _WATER_DISPLACER_USE_KREIPL_
// This function is used to generate the following density distribution:
//   f(r) := 4*r * exp(-2*r)
// reference:
//  Kreipl, M. S., Friedland, W. & Paretzke, H. G.
//  Time- and space-resolved Monte Carlo study of water radiolysis for photon,
//  electron and ion irradiation.
//  Radiat. Environ. Biophys. 48, 11–20 (2009).
G4double G4DNAWaterDissociationDisplacer::ElectronProbaDistribution(G4double r)
{
  return (2.*r+1.)*G4Exp(-2.*r);
}
#endif

//------------------------------------------------------------------------------
#ifdef _WATER_DISPLACER_USE_TERRISOL_
// This function is used to generate the following density distribution:
//   f(r) := 4*x^2/(sqrt(%pi)*(b)^3)*exp(-x^2/(b)^2)
// with b=27.22 for 7 eV
// reference
// Terrissol M, Beaudre A (1990) Simulation of space and time evolution
// of radiolytic species induced by electrons in water.
// Radiat Prot Dosimetry 31:171–175

G4double G4DNAWaterDissociationDisplacer::ElectronProbaDistribution(G4double r)
{
#define b 27.22 //*nanometer
  static constexpr double sqrt_pi=1.77245; // sqrt(CLHEP::pi);
  static constexpr double b_to3 = 20168.1; // pow(b,3.);
  static constexpr double b_to2 = 740.928; // pow(b,2.);
  static constexpr double inverse_b_to2 = 1./b_to2;

  static constexpr double main_factor=4./(sqrt_pi*b_to3);
  static constexpr double factorA=sqrt_pi*b_to3/4.;
  static constexpr double factorB=b_to2/2.;

  return (main_factor*
          (factorA*erf(r/b)
            - factorB*r*G4Exp(-pow(r,2.)*inverse_b_to2)));
}
#endif
//------------------------------------------------------------------------------

G4DNAWaterDissociationDisplacer::G4DNAWaterDissociationDisplacer() :
    G4VMolecularDecayDisplacer(),
#ifdef _WATER_DISPLACER_USE_KREIPL_
    fFastElectronDistrib(0., 5., 0.001)
#elif defined _WATER_DISPLACER_USE_TERRISOL_
    fFastElectronDistrib(0., 100., 0.001)
#endif
{
  fProba1DFunction =
      std::bind((G4double(*)(G4double))
                &G4DNAWaterDissociationDisplacer::ElectronProbaDistribution,
                std::placeholders::_1);

  size_t nBins = 500;
  fElectronThermalization.reserve(nBins);
  double eps = 1./((int)nBins);
  double proba = eps;

  fElectronThermalization.push_back(0.);

  for(size_t i = 1 ; i < nBins ; ++i){
    double r = fFastElectronDistrib.Revert(proba, fProba1DFunction);
    fElectronThermalization.push_back(r*nanometer);
    proba+=eps;
//  G4cout << G4BestUnit(r*nanometer, "Length") << G4endl;
  }
//   SetVerbose(1);
}

//------------------------------------------------------------------------------

G4DNAWaterDissociationDisplacer::~G4DNAWaterDissociationDisplacer()
{;}

//------------------------------------------------------------------------------

G4ThreeVector
G4DNAWaterDissociationDisplacer::
GetMotherMoleculeDisplacement(const G4MolecularDissociationChannel*
                              theDecayChannel) const
{
  G4int decayType = theDecayChannel->GetDisplacementType();
  G4double RMSMotherMoleculeDisplacement(0.);

  switch(decayType){
    case Ionisation_DissociationDecay:
      RMSMotherMoleculeDisplacement = 2.0 * nanometer;
      break;
    case A1B1_DissociationDecay:
      RMSMotherMoleculeDisplacement = 0. * nanometer;
      break;
    case B1A1_DissociationDecay:
      RMSMotherMoleculeDisplacement = 0. * nanometer;
      break;
    case AutoIonisation:
      RMSMotherMoleculeDisplacement = 2.0 * nanometer;
      break;
    case DissociativeAttachment:
      RMSMotherMoleculeDisplacement = 0. * nanometer;
      break;
  }

  if(RMSMotherMoleculeDisplacement == 0){
    return G4ThreeVector(0, 0, 0);
  }
  auto RandDirection =
    radialDistributionOfProducts(RMSMotherMoleculeDisplacement);

  return RandDirection;
}

//------------------------------------------------------------------------------

vector<G4ThreeVector>
G4DNAWaterDissociationDisplacer::
GetProductsDisplacement(const G4MolecularDissociationChannel*
                        theDecayChannel) const
{
  G4int nbProducts = theDecayChannel->GetNbProducts();
  vector<G4ThreeVector> theProductDisplacementVector(nbProducts);

  typedef map<const G4MoleculeDefinition*, G4double> RMSmap;
  RMSmap theRMSmap;

  G4int decayType = theDecayChannel->GetDisplacementType();
  
  switch(decayType){
    case Ionisation_DissociationDecay:
    {
      if (fVerbose){
        G4cout << "Ionisation_DissociationDecay" << G4endl;
        G4cout << "Channel's name: " << theDecayChannel->GetName() << G4endl;
      }
      G4double RdmValue = G4UniformRand();
      
      if(RdmValue< 0.5){
        // H3O
        theRMSmap[G4H3O::Definition()] = 0.* nanometer;
        // OH
        theRMSmap[G4OH::Definition()] = 0.8* nanometer;
      }
      else{
        // H3O
        theRMSmap[G4H3O::Definition()] = 0.8* nanometer;
        // OH
        theRMSmap[G4OH::Definition()] = 0.* nanometer;
      }
      
      for(int i = 0; i < nbProducts; i++){
        G4MolecularConfiguration* product = theDecayChannel->GetProduct(i);
        G4double theRMSDisplacement = theRMSmap[product->GetDefinition()];
        
        if(theRMSDisplacement==0.){
          theProductDisplacementVector[i] = G4ThreeVector();
        }
        else{
          auto RandDirection = radialDistributionOfProducts(theRMSDisplacement);
          theProductDisplacementVector[i] = RandDirection;
        }
      }
      break;
    }
    case A1B1_DissociationDecay:
    {
      if(fVerbose){
        G4cout<<"A1B1_DissociationDecay"<<G4endl;
        G4cout << "Channel's name: " << theDecayChannel->GetName() << G4endl;
      }
      G4double theRMSDisplacement = 2.4 * nanometer;
      auto RandDirection =
      radialDistributionOfProducts(theRMSDisplacement);
      
      for(G4int i =0; i < nbProducts; i++){
        G4MolecularConfiguration* product = theDecayChannel->GetProduct(i);
        
        if(product->GetDefinition()== G4OH::Definition()){
          // OH
          theProductDisplacementVector[i] = -1./18.*RandDirection;
        }
        else if(product->GetDefinition() == G4Hydrogen::Definition()){
          // H
          theProductDisplacementVector[i] = +17./18.*RandDirection;
        }
      }
      break;
    }
    case B1A1_DissociationDecay:
    {
      if(fVerbose){
        G4cout<<"B1A1_DissociationDecay"<<G4endl;
        G4cout << "Channel's name: " << theDecayChannel->GetName() << G4endl;
      }
      
      G4double theRMSDisplacement = 0.8 * nanometer;
      auto RandDirection =
      radialDistributionOfProducts(theRMSDisplacement);
      
      G4int NbOfOH = 0;
      for(G4int i =0; i < nbProducts; ++i)
      {
        G4MolecularConfiguration* product = theDecayChannel->GetProduct(i);
        if(product->GetDefinition() == G4H2::Definition()){
          // H2
          theProductDisplacementVector[i] = -2./18.*RandDirection;
        }
        else if(product->GetDefinition() == G4OH::Definition()){
          // OH
          G4ThreeVector OxygenDisplacement = +16./18.*RandDirection;
          G4double OHRMSDisplacement = 1.1 * nanometer;
          
          auto OHDisplacement =
          radialDistributionOfProducts(OHRMSDisplacement);
          
          if(NbOfOH==0){
            OHDisplacement = 0.5*OHDisplacement;
          }
          else{
            OHDisplacement = -0.5*OHDisplacement;
          }
          
          theProductDisplacementVector[i] =
          OHDisplacement + OxygenDisplacement;
          
          ++NbOfOH;
        }
      }
      break;
    }
    case AutoIonisation:
    {
      if(fVerbose){
        G4cout<<"AutoIonisation"<<G4endl;
        G4cout << "Channel's name: " << theDecayChannel->GetName() << G4endl;
      }
      
      G4double RdmValue = G4UniformRand();
      
      if(RdmValue< 0.5){
        // H3O
        theRMSmap[G4H3O::Definition()] = 0.* nanometer;
        // OH
        theRMSmap[G4OH::Definition()] = 0.8* nanometer;
      }
      else{
        // H3O
        theRMSmap[G4H3O::Definition()] = 0.8* nanometer;
        // OH
        theRMSmap[G4OH::Definition()] = 0.* nanometer;
      }
      
      for(G4int i =0; i < nbProducts; i++){
        G4MolecularConfiguration* product = theDecayChannel->GetProduct(i);
        auto theRMSDisplacement = theRMSmap[product->GetDefinition()];
        
        if(theRMSDisplacement==0){
          theProductDisplacementVector[i] = G4ThreeVector();
        }
        else{
          auto RandDirection =
          radialDistributionOfProducts(theRMSDisplacement);
          theProductDisplacementVector[i] = RandDirection;
        }
        if(product->GetDefinition() == G4Electron_aq::Definition()){
          theProductDisplacementVector[i]=radialDistributionOfElectron();
        }
      }
      break;
    }
    case DissociativeAttachment:
    {
      if(fVerbose){
        G4cout<<"DissociativeAttachment"<<G4endl;
        G4cout << "Channel's name: " << theDecayChannel->GetName() << G4endl;
      }
      G4double theRMSDisplacement = 0.8 * nanometer;
      auto RandDirection =
      radialDistributionOfProducts(theRMSDisplacement);
      
      G4int NbOfOH = 0;
      for(G4int i =0; i < nbProducts; ++i){
        G4MolecularConfiguration* product = theDecayChannel->GetProduct(i);
        if(product->GetDefinition() == G4H2::Definition()){
          theProductDisplacementVector[i] = -2./18.*RandDirection;
        }
        else if(product->GetDefinition() == G4OH::Definition()){
          G4ThreeVector OxygenDisplacement = +16./18.*RandDirection;
          G4double OHRMSDisplacement = 1.1 * nanometer;
          
          auto OHDisplacement =
          radialDistributionOfProducts(OHRMSDisplacement);
          
          if(NbOfOH==0){
            OHDisplacement = 0.5*OHDisplacement;
          }
          else{
            OHDisplacement = -0.5*OHDisplacement;
          }
          theProductDisplacementVector[i] = OHDisplacement +
            OxygenDisplacement;
          ++NbOfOH;
        }
      }
      break;
    }
  }
  return theProductDisplacementVector;
}

//------------------------------------------------------------------------------

G4ThreeVector
G4DNAWaterDissociationDisplacer::
radialDistributionOfProducts(G4double Rrms) const
{
  static const double inverse_sqrt_3 = 1./sqrt(3.);
  double sigma = Rrms*inverse_sqrt_3;
  double x = G4RandGauss::shoot(0.,sigma);
  double y = G4RandGauss::shoot(0.,sigma);
  double z = G4RandGauss::shoot(0.,sigma);
  return G4ThreeVector(x,y,z);
}

//------------------------------------------------------------------------------

G4ThreeVector
G4DNAWaterDissociationDisplacer::radialDistributionOfElectron() const
{
  G4double rand_value = G4UniformRand();
  size_t nBins = fElectronThermalization.size();
  size_t bin = size_t(floor(rand_value*nBins));
  size_t bin_p1 = min(bin+1,nBins-1);
  
  return (fElectronThermalization[bin]*(1.-rand_value)
          + fElectronThermalization[bin_p1]*rand_value)*
          G4RandomDirection();
//   return fElectronThermalization[bin]*G4RandomDirection();
}