G4DNAElectronHoleRecombination.cc

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/*
 * G4DNAElectronHoleRecombination.cc
 *
 *  Created on: Jun 17, 2015
 *      Author: mkaramit
 *
 */
 
#include "G4DNAElectronHoleRecombination.hh"
#include "G4ChemicalMoleculeFinder.hh"
#include "G4MoleculeFinder.hh"
#include "G4Molecule.hh"
#include "G4PhysicalConstants.hh"
#include "G4Electron_aq.hh"
#include "G4H2O.hh"
#include "G4MolecularConfiguration.hh"
#include "G4DNAMolecularMaterial.hh"
#include "G4SystemOfUnits.hh"
#include "G4VMoleculeCounter.hh"
#include "G4Exp.hh"
#include "G4LowEnergyEmProcessSubType.hh"
 
static G4double onsager_constant = e_squared / (4. * pi * epsilon0 * k_Boltzmann);
 
//------------------------------------------------------------------------------
 
// Parameterisation of dielectric constant vs temperature and density
 
G4double Y(G4double density)
{
    return 1. / (1. + 0.0012 / (density * density));
}
 
G4double A(G4double temperature)
{
    G4double temp_inverse = 1 / temperature;
    return 0.7017
           + 642.0 * temp_inverse
           - 1.167e5 * temp_inverse * temp_inverse
           + 9.190e6 * temp_inverse * temp_inverse * temp_inverse;
}
 
G4double B(G4double temperature)
{
    G4double temp_inverse = 1 / temperature;
    return -2.71
           + 275.4 * temp_inverse
           + 0.3245e5 * temp_inverse * temp_inverse;
}
 
G4double S(G4double temp)
{
    G4double temp_inverse = 1 / temp;
 
    return 1.667
           - 11.41 * temp_inverse
           - 35260.0 * temp_inverse * temp_inverse;
}
 
G4double C(G4double temp)
{
    return A(temp) - B(temp) - 3;
}
 
G4double D(G4double temp)
{
    return B(temp) + 3;
}
 
G4double epsilon(G4double density, G4double temperature)
{
    return 1 + G4Exp(std::log(10.) *
                     (Y(density) *
                      (C(temperature) + (S(temperature) - 1) * std::log(density) / std::log(10.))
                      + D(temperature) + std::log(density) / std::log(10.)));
}
 
//------------------------------------------------------------------------------
 
G4DNAElectronHoleRecombination::G4DNAElectronHoleRecombination()
    : G4VITRestDiscreteProcess("G4DNAElectronHoleRecombination",
                               fElectromagnetic)
{
    Create();
}
 
G4DNAElectronHoleRecombination::~G4DNAElectronHoleRecombination() = default;
 
void G4DNAElectronHoleRecombination::Create()
{
    pParticleChange = &fParticleChange;
    enableAtRestDoIt = true;
    enableAlongStepDoIt = false;
    enablePostStepDoIt = true;
 
    SetProcessSubType(fLowEnergyTransportation);
 
    G4VITProcess::SetInstantiateProcessState(false);
    // ie G4DNAElectronHoleRecombination uses a state class
    // inheriting from G4ProcessState
 
    fIsInitialized = false;
    fProposesTimeStep = true;
    fpMoleculeDensity = nullptr;
 
    verboseLevel = 0;
}
 
//______________________________________________________________________________
 
G4VParticleChange*
G4DNAElectronHoleRecombination::AtRestDoIt(const G4Track& track,
                                           const G4Step& /*stepData*/)
{
    fParticleChange.Initialize(track);
    ClearInteractionTimeLeft();
    ClearNumberOfInteractionLengthLeft();
    MakeReaction(track);
    return &fParticleChange;
}
 
//______________________________________________________________________________
 
void G4DNAElectronHoleRecombination::StartTracking(G4Track* pTrack)
{
    G4VProcess::StartTracking(pTrack);
    G4VITProcess::fpState.reset(new State());
    G4VITProcess::StartTracking(pTrack);
}
 
//______________________________________________________________________________
 
void G4DNAElectronHoleRecombination::MakeReaction(const G4Track& track)
{
    fParticleChange.Initialize(track);
    auto pState = fpState->GetState<State>();
    G4double random = pState->fSampleProba;
    std::vector<ReactantInfo>& reactants = pState->fReactants;
 
    G4Track* pSelectedReactant = nullptr;
 
    for (const auto& reactantInfo : reactants)
    {
        if (reactantInfo.fElectron->GetTrackStatus() != fAlive)
        {
            continue;
        }
        if (reactantInfo.fProbability > random)
        {
            pSelectedReactant = reactantInfo.fElectron;
        }
        break;
    }
 
    if (pSelectedReactant)
    {
        if (G4VMoleculeCounter::InUse())
        {
            G4VMoleculeCounter::Instance()->
                    RemoveAMoleculeAtTime(GetMolecule(track)->GetMolecularConfiguration(),
                                          track.GetGlobalTime(),
                                          &(track.GetPosition()));
        }
        GetMolecule(track)->ChangeConfigurationToLabel("H2Ovib");
 
        if (G4VMoleculeCounter::InUse())
        {
            G4VMoleculeCounter::Instance()->
                    AddAMoleculeAtTime(GetMolecule(track)->GetMolecularConfiguration(),
                                       track.GetGlobalTime(),
                                       &(track.GetPosition()));
        }
 
        //  fParticleChange.ProposeTrackStatus(fStopAndKill);
        fParticleChange.ProposeTrackStatus(fStopButAlive);
 
        pSelectedReactant->SetTrackStatus(fStopAndKill);
        //  G4TrackList::Pop(pSelectedReactant);
        //  G4ITTrackHolder::Instance()->PushToKill(pSelectedReactant);
    }
    else
    {
        fParticleChange.ProposeTrackStatus(fStopButAlive);
    }
}
 
//______________________________________________________________________________
 
G4bool G4DNAElectronHoleRecombination::FindReactant(const G4Track& track)
{
    if (GetMolecule(track)->GetCharge() <= 0)
    {
        return false;
    }
 
    const auto pDensityTable =
            G4DNAMolecularMaterial::Instance()->GetDensityTableFor(track.GetMaterial());
 
    G4double temperature = track.GetMaterial()->GetTemperature();
    G4double density = (*pDensityTable)[track.GetMaterial()->GetIndex()] / (g / (1e-2 * m * 1e-2 * m * 1e-2 * m));
    G4double eps = epsilon(density, temperature);
 
    G4double onsagerRadius = onsager_constant * 1. / (temperature * eps);
 
    G4Molecule e_aq(G4Electron_aq::Definition());
 
    auto pState = fpState->GetState<State>();
    std::vector<ReactantInfo>& reactants = pState->fReactants;
    pState->fSampleProba = G4UniformRand();
 
    //Updated : Hoang Tran: added Octree finder
    if(G4ChemicalMoleculeFinder::Instance()->IsOctreeUsed())
    {
        if(!G4ChemicalMoleculeFinder::Instance()->IsOctreeBuilt())
        {
            BuildChemicalMoleculeFinder()
            G4ChemicalMoleculeFinder::Instance()->SetOctreeBuilt(false);//rebuild
        }
        std::vector<std::pair<G4TrackList::iterator,G4double>> resultIndices;
        resultIndices.clear();
 
        G4ChemicalMoleculeFinder::Instance()->
        FindNearest(track,
                           e_aq.GetMoleculeID(),
                           10. * onsagerRadius,
                           resultIndices,
                           true);
 
        if(resultIndices.empty())
        {
            return false;
        }
        reactants.resize(resultIndices.size());
        unsigned int i = 0;
        for(auto& it : resultIndices)
        {
            reactants[i].fElectron = *(std::get<0>(it));
            reactants[i].fDistance = (reactants[i].fElectron->GetPosition() -
                                      track.GetPosition()).mag();
            if (reactants[i].fDistance != 0)
            {
                reactants[i].fProbability = 1. - G4Exp(-onsagerRadius /
                                                       reactants[i].fDistance);
            }
            else
            {
                reactants[i].fProbability = 1.;
            }
            i++;
        }
    }
    else
    {
        G4KDTreeResultHandle results = G4MoleculeFinder::Instance()
        ->FindNearestInRange(track.GetPosition(),
                             e_aq.GetMoleculeID(),
                             10. * onsagerRadius);
 
        if (results == 0 || results->GetSize() == 0)
        {
            return false;
        }
 
        results->Sort();
        reactants.resize(results->GetSize());
 
        for (size_t i = 0; !results->End(); results->Next(), ++i)
        {
            reactants[i].fElectron = results->GetItem<G4IT>()->GetTrack();
            reactants[i].fDistance = std::sqrt(results->GetDistanceSqr());
 
            if (reactants[i].fDistance != 0)
            {
                reactants[i].fProbability = 1. - G4Exp(-onsagerRadius / reactants[i].fDistance);
            }
            else
            {
                reactants[i].fProbability = 1.;
            }
        }
    }
    return reactants.empty() ? false : reactants[0].fProbability > pState->fSampleProba;
}
 
//______________________________________________________________________________
 
G4bool
G4DNAElectronHoleRecombination::
IsApplicable(const G4ParticleDefinition& particle)
{
    if (&particle != G4H2O::DefinitionIfExists())
    {
        return false;
    }
 
    return true;
}
 
//______________________________________________________________________________
 
G4double G4DNAElectronHoleRecombination::GetMeanFreePath(const G4Track& track,
                                                         G4double,
                                                         G4ForceCondition*)
{
    if (FindReactant(track))
    {
        return 0.;
    }
 
    return DBL_MAX;
}
 
//______________________________________________________________________________
 
G4double G4DNAElectronHoleRecombination::GetMeanLifeTime(const G4Track& track,
                                                         G4ForceCondition*)
{
    if (FindReactant(track))
    {
        return 0.;
    }
    return DBL_MAX;
}
 
G4VParticleChange* G4DNAElectronHoleRecombination::PostStepDoIt(const G4Track& track,
                                                                const G4Step& step)
{
    return AtRestDoIt(track, step);
}