G4DiffusionControlledReactionModel.cc

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// Author: Hoang TRAN
 
#include "G4DiffusionControlledReactionModel.hh"
#include "G4Track.hh"
#include "G4DNAMolecularReactionTable.hh"
#include "G4PhysicalConstants.hh"
#include "G4Exp.hh"
#include "G4IRTUtils.hh"
#include "G4SystemOfUnits.hh"
#include "G4DNAReactionTypeManager.hh"
#include "G4Electron_aq.hh"
G4DiffusionControlledReactionModel::G4DiffusionControlledReactionModel()
    : G4VDNAReactionModel()
    , fpReactionData(nullptr)
    , fReactionTypeManager(nullptr)
{
}
 
G4DiffusionControlledReactionModel::~G4DiffusionControlledReactionModel() = default;
 
void G4DiffusionControlledReactionModel::Initialise(const G4MolecularConfiguration* pMolecule,
                                                const G4Track&)
{
    fpReactionData = fpReactionTable->GetReactionData(pMolecule);
}
 
void G4DiffusionControlledReactionModel::InitialiseToPrint(const G4MolecularConfiguration* pMolecule)
{
    fpReactionData = fpReactionTable->GetReactionData(pMolecule);
}
 
G4double G4DiffusionControlledReactionModel::GetReactionRadius(const G4MolecularConfiguration* pMol1,
                                                               const G4MolecularConfiguration* pMol2)
{
    auto reactionData = fpReactionTable->GetReactionData(pMol1, pMol2);
    if(reactionData == nullptr)
    {
        G4ExceptionDescription exceptionDescription;
        exceptionDescription << "No reactionData"
                             <<" for : "<<pMol1->GetName()
                             <<" and "<<pMol2->GetName();
        G4Exception("G4DiffusionControlledReactionModel"
                    "::GetReactionRadius()", "G4DiffusionControlledReactionModel00",
                    FatalException, exceptionDescription);
    }
    G4double kobs = reactionData->GetObservedReactionRateConstant();
    G4double D;
    if(pMol1 == pMol2)
    {    
        D = (pMol1->GetDiffusionCoefficient());
    }
    else
    {
        D = (pMol1->GetDiffusionCoefficient() +
             pMol2->GetDiffusionCoefficient());//
    }
    
    if ( D == 0 )
    {
        G4ExceptionDescription exceptionDescription;
        exceptionDescription << "D = "<< D
        << " is uncorrected"
        <<" for : "<<pMol1->GetName()
        <<" and "<<pMol2->GetName();
        G4Exception("G4DiffusionControlledReactionModel"
                    "::GetReactionRadius()", "G4DiffusionControlledReactionModel01",
                    FatalException, exceptionDescription);
    }
 
    G4double Reff = kobs / ( 4 * CLHEP::pi * D * Avogadro );
    return Reff;
}
 
G4double G4DiffusionControlledReactionModel::GetReactionRadius(G4int i)
{
    auto pMol1 = (*fpReactionData)[i]->GetReactant1();
    auto pMol2 = (*fpReactionData)[i]->GetReactant2();
    return GetReactionRadius(pMol1,pMol2);
}
 
void G4DiffusionControlledReactionModel::SetReactionTypeManager(G4VReactionTypeManager* typeManager)
{
    fReactionTypeManager = ((G4DNAReactionTypeManager*)typeManager);
}