G4DiffusionControlledReactionModel Class Reference

#include <G4DiffusionControlledReactionModel.hh>

Inheritance diagram for G4DiffusionControlledReactionModel:

Public Member Functions
	G4DiffusionControlledReactionModel ()
	~G4DiffusionControlledReactionModel () override
	G4DiffusionControlledReactionModel (const G4DiffusionControlledReactionModel &)=delete
G4DiffusionControlledReactionModel &	operator= (const G4DiffusionControlledReactionModel &)=delete
void	Initialise (const G4MolecularConfiguration *, const G4Track &) override
void	InitialiseToPrint (const G4MolecularConfiguration *) override
G4double	GetReactionRadius (const G4MolecularConfiguration *, const G4MolecularConfiguration *) override
G4double	GetReactionRadius (const G4int &) override
G4bool	FindReaction (const G4Track &, const G4Track &, G4double, G4double &, G4bool) override
G4double	GetTimeToEncounter (const G4Track &trackA, const G4Track &trackB)
Public Member Functions inherited from G4VDNAReactionModel
	G4VDNAReactionModel ()
	G4VDNAReactionModel (const G4VDNAReactionModel &)=delete
G4VDNAReactionModel &	operator= (const G4VDNAReactionModel &)=delete
virtual	~G4VDNAReactionModel ()
void	SetReactionTable (const G4DNAMolecularReactionTable *)
const G4DNAMolecularReactionTable *	GetReactionTable ()

Additional Inherited Members
Protected Attributes inherited from G4VDNAReactionModel
const G4DNAMolecularReactionTable *	fpReactionTable {nullptr}

Detailed Description

Definition at line 35 of file G4DiffusionControlledReactionModel.hh.

Constructor & Destructor Documentation

G4DiffusionControlledReactionModel() [1/2]

G4DiffusionControlledReactionModel::G4DiffusionControlledReactionModel ( )

default

~G4DiffusionControlledReactionModel()

G4DiffusionControlledReactionModel::~G4DiffusionControlledReactionModel ( )

overridedefault

G4DiffusionControlledReactionModel() [2/2]

G4DiffusionControlledReactionModel::G4DiffusionControlledReactionModel ( const G4DiffusionControlledReactionModel & )

delete

Member Function Documentation

FindReaction()

G4bool G4DiffusionControlledReactionModel::FindReaction ( const G4Track & , const G4Track & , G4double , G4double & , G4bool  )

inlineoverridevirtual

Implements G4VDNAReactionModel.

Definition at line 52 of file G4DiffusionControlledReactionModel.hh.

  {
    return true;
  }

GetReactionRadius() [1/2]

G4double G4DiffusionControlledReactionModel::GetReactionRadius ( const G4int & i )

overridevirtual

Implements G4VDNAReactionModel.

Definition at line 75 of file G4DiffusionControlledReactionModel.cc.

{
  auto pMol1 = (*fpReactionData)[i]->GetReactant1();
  auto pMol2 = (*fpReactionData)[i]->GetReactant2();
  return GetReactionRadius(pMol1, pMol2);
}

GetReactionRadius() [2/2]

G4double G4DiffusionControlledReactionModel::GetReactionRadius ( const G4MolecularConfiguration * pMol1, const G4MolecularConfiguration * pMol2 )

overridevirtual

Implements G4VDNAReactionModel.

Definition at line 56 of file G4DiffusionControlledReactionModel.cc.

{
  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);
    return 0.;
  }
  return reactionData->GetEffectiveReactionRadius();
}

Referenced by GetReactionRadius().

GetTimeToEncounter()

G4double G4DiffusionControlledReactionModel::GetTimeToEncounter	(	const G4Track &	trackA,
		const G4Track &	trackB )

Definition at line 82 of file G4DiffusionControlledReactionModel.cc.

{
  auto pMolConfA = GetMolecule(trackA)->GetMolecularConfiguration();
  auto pMolConfB = GetMolecule(trackB)->GetMolecularConfiguration();
 
  G4double D =
    pMolConfA->GetDiffusionCoefficient() + pMolConfB->GetDiffusionCoefficient();
 
  if(D == 0)
  {
    G4ExceptionDescription exceptionDescription;
    exceptionDescription << "The total diffusion coefficient for : "
                         << pMolConfA->GetName() << " and "
                         << pMolConfB->GetName() << " is null ";
    G4Exception("G4DiffusionControlledReactionModel"
                "::GetTimeToEncounter()",
                "G4DiffusionControlledReactionModel03", FatalException,
                exceptionDescription);
  }
 
  auto reactionData = G4DNAMolecularReactionTable::Instance()->GetReactionData(
    pMolConfA, pMolConfB);
  G4double kobs     = reactionData->GetObservedReactionRateConstant();
  G4double distance = (trackA.GetPosition() - trackB.GetPosition()).mag();
  G4double SmoluchowskiRadius = reactionData->GetEffectiveReactionRadius();
 
  if(distance == 0 || distance < SmoluchowskiRadius)
  {
    G4ExceptionDescription exceptionDescription;
    exceptionDescription << "distance = " << distance << " is uncorrected with "
                         << " Reff = " << SmoluchowskiRadius
                         << " for : " << pMolConfA->GetName() << " and "
                         << pMolConfB->GetName();
    G4Exception("G4DiffusionControlledReactionModel"
                "::GetTimeToEncounter()",
                "G4DiffusionControlledReactionModel02", FatalException,
                exceptionDescription);
  }
  else
  {
    G4double Winf  = SmoluchowskiRadius / distance;
    G4double U     = G4UniformRand();
    G4double X     = 0;
    G4double irt_1 = -1.0 * ps;
    if(Winf > 0 && U < Winf)
    {
      G4double erfcIn = G4ErrorFunction::erfcInv(U / Winf);
      if(erfcIn != 0)
      {
        G4double d =
          (distance - SmoluchowskiRadius) / erfcIn;
        irt_1 = (1.0 / (4 * D)) * d * d;
      }
    }
 
    if(reactionData->GetReactionType() == 0)  // Totally diffused contr
    {
      return irt_1;
    }
 
    if(irt_1 < 0)
    {
      return irt_1;
    }
    
    G4double kdif = 4 * CLHEP::pi * D * SmoluchowskiRadius * Avogadro;
 
    if(pMolConfA == pMolConfB)
    {
      kdif /= 2;
    }
    G4double kact   = G4IRTUtils::GetKact(kobs, kdif);
    G4double sumOfk = kact + kdif;
    if(sumOfk != 0)
    {
      G4double rateFactor = kact / sumOfk;
      if(G4UniformRand() > rateFactor)
      {
        return -1.0 * ps;
      }
      G4double Y = std::abs(G4RandGauss::shoot(0.0, std::sqrt(2)));
 
      if(Y > 0)
      {
        X = -(G4Log(G4UniformRand())) / Y;
      }
      G4double f     = X * SmoluchowskiRadius * kdif / sumOfk;
      G4double irt_2 = (f * f) / D;
      return irt_1 + irt_2;
    }
  }
  return -1.0 * ps;
}

Initialise()

void G4DiffusionControlledReactionModel::Initialise ( const G4MolecularConfiguration * pMolecule, const G4Track &  )

overridevirtual

Reimplemented from G4VDNAReactionModel.

Definition at line 44 of file G4DiffusionControlledReactionModel.cc.

{
  fpReactionData = fpReactionTable->GetReactionData(pMolecule);
}

InitialiseToPrint()

void G4DiffusionControlledReactionModel::InitialiseToPrint ( const G4MolecularConfiguration * pMolecule )

overridevirtual

Implements G4VDNAReactionModel.

Definition at line 50 of file G4DiffusionControlledReactionModel.cc.

{
  fpReactionData = fpReactionTable->GetReactionData(pMolecule);
}

operator=()

G4DiffusionControlledReactionModel & G4DiffusionControlledReactionModel::operator= ( const G4DiffusionControlledReactionModel & )

delete

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The documentation for this class was generated from the following files:

• G4DiffusionControlledReactionModel.hh
• G4DiffusionControlledReactionModel.cc