G4DNAWaterDissociationDisplacer.cc

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// $Id: G4DNAWaterDissociationDisplacer.cc 84858 2014-10-21 16:08:22Z gcosmo $
//
// Author: Mathieu Karamitros (kara (AT) cenbg . in2p3 . fr) 
//
// 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"

using namespace std;

const DisplacementType G4DNAWaterDissociationDisplacer::Ionisation_DissociationDecay =
    G4VMolecularDecayDisplacer::AddDisplacement();
const DisplacementType G4DNAWaterDissociationDisplacer::A1B1_DissociationDecay =
    G4VMolecularDecayDisplacer::AddDisplacement();
const DisplacementType G4DNAWaterDissociationDisplacer::B1A1_DissociationDecay =
    G4VMolecularDecayDisplacer::AddDisplacement();
const DisplacementType G4DNAWaterDissociationDisplacer::AutoIonisation =
    G4VMolecularDecayDisplacer::AddDisplacement();
const DisplacementType G4DNAWaterDissociationDisplacer::DissociativeAttachment =
    G4VMolecularDecayDisplacer::AddDisplacement();

G4DNAWaterDissociationDisplacer::G4DNAWaterDissociationDisplacer() :
    G4VMolecularDecayDisplacer()
{
  ;
}

G4DNAWaterDissociationDisplacer::~G4DNAWaterDissociationDisplacer()
{
  ;
}

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

  G4double RMSMotherMoleculeDisplacement = 0;

  if (decayType == Ionisation_DissociationDecay)
  {
    RMSMotherMoleculeDisplacement = 2.0 * nanometer;
  }
  else if (decayType == A1B1_DissociationDecay)
  {
    RMSMotherMoleculeDisplacement = 0. * nanometer;
  }
  else if (decayType == B1A1_DissociationDecay)
  {
    RMSMotherMoleculeDisplacement = 0. * nanometer;
  }
  else if (decayType == AutoIonisation)
  {
    RMSMotherMoleculeDisplacement = 2.0 * nanometer;
  }
  else if (decayType == DissociativeAttachment)
  {
    RMSMotherMoleculeDisplacement = 0. * nanometer;
  }

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

  return RandDirection;
}

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

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();

  if (decayType == Ionisation_DissociationDecay)
  {
    if (fVerbose) G4cout << "Ionisation_DissociationDecay" << 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++)
    {
      G4double theRMSDisplacement;
      const G4Molecule* product = theDecayChannel->GetProduct(i);
      theRMSDisplacement = theRMSmap[product->GetDefinition()];

      if(theRMSDisplacement==0)
      {
        theProductDisplacementVector[i] = G4ThreeVector();
      }
      else
      {
        G4ThreeVector RandDirection = radialDistributionOfProducts(theRMSDisplacement);
        theProductDisplacementVector[i] = RandDirection;
      }
    }
  }
  else if(decayType == A1B1_DissociationDecay)
  {
    if(fVerbose)
    G4cout<<"A1B1_DissociationDecay"<<G4endl;
    G4double theRMSDisplacement = 2.4 * nanometer;
    G4ThreeVector RandDirection = radialDistributionOfProducts(theRMSDisplacement);

    for(G4int i =0; i < nbProducts; i++)
    {
      const G4Molecule* product = theDecayChannel->GetProduct(i);
      if(product->GetDefinition()== G4OH::Definition())
      {
        theProductDisplacementVector[i] = -1./18.*RandDirection;
      }
      else if(product->GetDefinition() == G4Hydrogen::Definition())
      {
        theProductDisplacementVector[i] = +17./18.*RandDirection;
      }
    }
  }
  else if(decayType == B1A1_DissociationDecay)
  {
    if(fVerbose)
    G4cout<<"B1A1_DissociationDecay"<<G4endl;
    G4double theRMSDisplacement = 0.8 * nanometer;
    G4ThreeVector RandDirection = radialDistributionOfProducts(theRMSDisplacement);

    G4int NbOfOH = 0;
    for(G4int i =0; i < nbProducts; i++)
    {
      const G4Molecule* 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;

        G4ThreeVector OHDisplacement = radialDistributionOfProducts(OHRMSDisplacement);

        if(NbOfOH==0)
        {
          OHDisplacement = 1./2.*OHDisplacement;
        }
        else
        {
          OHDisplacement = -1./2.*OHDisplacement;
        }

        theProductDisplacementVector[i] = OHDisplacement + OxygenDisplacement;

        NbOfOH ++;
      }
    }
  }
  else if(decayType == AutoIonisation)
  {
    if(fVerbose)
    G4cout<<"AutoIonisation"<<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++)
    {
      G4double theRMSDisplacement;
      const G4Molecule* product = theDecayChannel->GetProduct(i);
      theRMSDisplacement = theRMSmap[product->GetDefinition()];

      if(theRMSDisplacement==0)
      {
        theProductDisplacementVector[i] = G4ThreeVector();
      }
      else
      {
        G4ThreeVector RandDirection = radialDistributionOfProducts(theRMSDisplacement);
        theProductDisplacementVector[i] = RandDirection;
      }
      if(product->GetDefinition() == G4Electron_aq::Definition())
      {
        theProductDisplacementVector[i]=radialDistributionOfElectron();
      }
    }
  }
  else if(decayType == DissociativeAttachment)
  {
    if(fVerbose)
    G4cout<<"DissociativeAttachment"<<G4endl;
    G4double theRMSDisplacement = 0.8 * nanometer;
    G4ThreeVector RandDirection = radialDistributionOfProducts(theRMSDisplacement);

    G4int NbOfOH = 0;
    for(G4int i =0; i < nbProducts; i++)
    {
      const G4Molecule* 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;

        G4ThreeVector OHDisplacement = radialDistributionOfProducts(OHRMSDisplacement);

        if(NbOfOH==0)
        {
          OHDisplacement = 1./2.*OHDisplacement;
        }
        else
        {
          OHDisplacement = -1./2.*OHDisplacement;
        }

        theProductDisplacementVector[i] = OHDisplacement + OxygenDisplacement;

        NbOfOH ++;
      }
    }
  }

  return theProductDisplacementVector;
}

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

G4ThreeVector G4DNAWaterDissociationDisplacer::radialDistributionOfProducts(G4double Rrms) const
{
  G4double sigma = Rrms / sqrt(3.);
  G4double expectationValue = 2. * sqrt(2. / 3.14) * sigma;

  G4double XValueForfMax = sqrt(2. * sigma * sigma);
  G4double fMaxValue = sqrt(2. / 3.14) * 1. / (sigma * sigma * sigma)
      * (XValueForfMax * XValueForfMax)
      * exp(-1. / 2. * (XValueForfMax * XValueForfMax) / (sigma * sigma));

  G4double R(-1.);

  do
  {
    G4double aRandomfValue = fMaxValue * G4UniformRand();

    G4double sign;
    if(G4UniformRand() > 0.5)
    {
      sign = +1.;
    }
    else
    {
      sign = -1;
    }

    R = expectationValue + sign*3.*sigma* G4UniformRand();
    G4double f = sqrt(2./3.14) * 1/pow(sigma, 3) * R*R * exp(-1./2. * R*R/(sigma*sigma));

    if(aRandomfValue < f)
    {
      break;
    }
  }
  while(1);

  G4double costheta = (2. * G4UniformRand()-1.);
  G4double theta = acos(costheta);
  G4double phi = 2. * pi * G4UniformRand();

  G4double xDirection = R * cos(phi) * sin(theta);
  G4double yDirection = R * sin(theta) * sin(phi);
  G4double zDirection = R * costheta;
  G4ThreeVector RandDirection(xDirection, yDirection, zDirection);

  return RandDirection;
}

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

G4ThreeVector G4DNAWaterDissociationDisplacer::radialDistributionOfElectron() const
{

  G4double sigma = 1. / 2.;
  G4double expectationValue = 1.;

  G4double XValueForfMax = 1. / 2.;
  G4double fMaxValue = 4. * XValueForfMax * exp(-2. * XValueForfMax);

  G4double R(-1.);

  do
  {
    G4double aRandomfValue = fMaxValue * G4UniformRand();

    G4double sign;
    if(G4UniformRand() > 0.5)
    {
      sign = +1;
    }
    else
    {
      sign = -1;
    }

    R = (expectationValue * G4UniformRand() )+ sign*3*sigma* G4UniformRand();
    G4double f = 4* R * exp(- 2. * R);

    if(aRandomfValue < f)
    {
      break;
    }
  }
  while(1);

  G4double Rnano = R * 10 * nanometer;

  G4double costheta = (2 * G4UniformRand()-1);
  G4double theta = acos(costheta);
  G4double phi = 2 * pi * G4UniformRand();

  G4double xDirection = Rnano * cos(phi) * sin(theta);
  G4double yDirection = Rnano * sin(theta) * sin(phi);
  G4double zDirection = Rnano * costheta;
  G4ThreeVector RandDirection(xDirection, yDirection, zDirection);

  return RandDirection;
}