Geant4-11
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#include <G4DNAMolecularReactionTable.hh>
Public Types | |
typedef std::function< double(double)> | RateParam |
using | Reactant = const G4MolecularConfiguration |
using | ReactantPair = std::pair< Reactant *, Reactant * > |
using | ReactionProducts = std::vector< Reactant * > |
Static Public Member Functions | |
static double | ArrehniusParam (double temp_K, std::vector< double > P) |
static double | PolynomialParam (double temp_K, std::vector< double > P) |
static double | ScaledParameterization (double temp_K, double temp_init, double rateCste_init) |
Protected Member Functions | |
G4DNAMolecularReactionData () | |
Private Member Functions | |
void | ComputeEffectiveRadius () |
G4DNAMolecularReactionData contains the information relative to a given reaction (eg : °OH + °OH -> H2O2)
Definition at line 65 of file G4DNAMolecularReactionTable.hh.
typedef std::function<double(double)> G4DNAMolecularReactionData::RateParam |
Definition at line 130 of file G4DNAMolecularReactionTable.hh.
using G4DNAMolecularReactionData::Reactant = const G4MolecularConfiguration |
Definition at line 79 of file G4DNAMolecularReactionTable.hh.
using G4DNAMolecularReactionData::ReactantPair = std::pair<Reactant*, Reactant*> |
Definition at line 80 of file G4DNAMolecularReactionTable.hh.
using G4DNAMolecularReactionData::ReactionProducts = std::vector<Reactant*> |
Definition at line 81 of file G4DNAMolecularReactionTable.hh.
G4DNAMolecularReactionData::G4DNAMolecularReactionData | ( | G4double | reactionRate, |
const G4MolecularConfiguration * | reactive1, | ||
const G4MolecularConfiguration * | reactive2 | ||
) |
G4DNAMolecularReactionData::G4DNAMolecularReactionData | ( | G4double | reactionRate, |
const G4String & | reactive1, | ||
const G4String & | reactive2 | ||
) |
Definition at line 89 of file G4DNAMolecularReactionTable.cc.
References ComputeEffectiveRadius(), SetReactant1(), and SetReactant2().
G4DNAMolecularReactionData::~G4DNAMolecularReactionData | ( | ) |
Definition at line 109 of file G4DNAMolecularReactionTable.cc.
References fProducts.
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Definition at line 56 of file G4DNAMolecularReactionTable.cc.
void G4DNAMolecularReactionData::AddProduct | ( | const G4String & | molecule | ) |
Definition at line 315 of file G4DNAMolecularReactionTable.cc.
References fProducts, and G4MoleculeTable::Instance().
void G4DNAMolecularReactionData::AddProduct | ( | Reactant * | molecule | ) |
Definition at line 164 of file G4DNAMolecularReactionTable.cc.
References fProducts.
Referenced by G4EmDNAChemistry_option2::ConstructReactionTable(), G4EmDNAChemistry::ConstructReactionTable(), G4EmDNAChemistry_option1::ConstructReactionTable(), G4EmDNAChemistry_option3::ConstructReactionTable(), and G4ReactionTableMessenger::SetNewValue().
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Definition at line 330 of file G4DNAMolecularReactionTable.cc.
References G4Exp(), CLHEP::m3, CLHEP::mole, P, and CLHEP::s.
Referenced by SetArrehniusParameterization().
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Definition at line 114 of file G4DNAMolecularReactionTable.cc.
References CLHEP::Avogadro, source.hepunit::epsilon0, fEffectiveReactionRadius, fObservedReactionRate, fOnsagerRadius, fpReactant1, fpReactant2, fProbability, fReactionID, fReactionRadius, G4MolecularConfiguration::GetCharge(), G4MolecularConfiguration::GetDiffusionCoefficient(), source.hepunit::k_Boltzmann, CLHEP::pi, and pi.
Referenced by G4DNAMolecularReactionData().
G4double G4DNAMolecularReactionData::GetActivationRateConstant | ( | ) | const |
Definition at line 229 of file G4DNAMolecularReactionTable.cc.
References fActivationRate.
G4double G4DNAMolecularReactionData::GetDiffusionRateConstant | ( | ) | const |
Definition at line 234 of file G4DNAMolecularReactionTable.cc.
References fDiffusionRate.
G4double G4DNAMolecularReactionData::GetEffectiveReactionRadius | ( | ) | const |
Definition at line 255 of file G4DNAMolecularReactionTable.cc.
References fEffectiveReactionRadius.
Referenced by G4DNASmoluchowskiReactionModel::GetReactionRadius(), and G4DNAGillespieDirectMethod::PropensityFunction().
G4int G4DNAMolecularReactionData::GetNbProducts | ( | ) | const |
Definition at line 169 of file G4DNAMolecularReactionTable.cc.
References fProducts.
Referenced by G4DNAMakeReaction::MakeReaction(), G4DNAMolecularReaction::MakeReaction(), G4DNAMolecularReactionTable::PrintTable(), and G4DNAUpdateSystemModel::UpdateSystem().
G4double G4DNAMolecularReactionData::GetObservedReactionRateConstant | ( | ) | const |
Definition at line 224 of file G4DNAMolecularReactionTable.cc.
References fObservedReactionRate.
Referenced by G4DNAPartiallyDiffusionControlled::GetTimeToEncounter(), G4DNATotallyDiffusionControlled::GetTimeToEncounter(), G4DNAMolecularReactionTable::PrintTable(), G4DNAGillespieDirectMethod::PropensityFunction(), and G4DNAIRT::Sampling().
G4double G4DNAMolecularReactionData::GetOnsagerRadius | ( | ) | const |
Definition at line 260 of file G4DNAMolecularReactionTable.cc.
References fOnsagerRadius.
G4double G4DNAMolecularReactionData::GetProbability | ( | ) | const |
Definition at line 265 of file G4DNAMolecularReactionTable.cc.
References fProbability.
G4DNAMolecularReactionData::Reactant * G4DNAMolecularReactionData::GetProduct | ( | G4int | i | ) | const |
Definition at line 174 of file G4DNAMolecularReactionTable.cc.
References fProducts.
Referenced by G4DNAMolecularReactionTable::PrintTable(), and G4DNAUpdateSystemModel::UpdateSystem().
const G4DNAMolecularReactionData::ReactionProducts * G4DNAMolecularReactionData::GetProducts | ( | ) | const |
Definition at line 179 of file G4DNAMolecularReactionTable.cc.
References fProducts.
G4DNAMolecularReactionData::Reactant * G4DNAMolecularReactionData::GetReactant1 | ( | ) | const |
Definition at line 209 of file G4DNAMolecularReactionTable.cc.
References fpReactant1.
Referenced by G4DNAGillespieDirectMethod::PropensityFunction(), G4DNAMolecularReactionTable::SetReaction(), G4DNAScavengerProcess::SetReaction(), and G4DNAUpdateSystemModel::UpdateSystem().
G4DNAMolecularReactionData::Reactant * G4DNAMolecularReactionData::GetReactant2 | ( | ) | const |
Definition at line 214 of file G4DNAMolecularReactionTable.cc.
References fpReactant2.
Referenced by G4DNAGillespieDirectMethod::PropensityFunction(), G4DNAIRT_geometries::Sampling(), G4DNAMolecularReactionTable::SetReaction(), G4DNAScavengerProcess::SetReaction(), and G4DNAUpdateSystemModel::UpdateSystem().
G4DNAMolecularReactionData::ReactantPair G4DNAMolecularReactionData::GetReactants | ( | ) |
Definition at line 204 of file G4DNAMolecularReactionTable.cc.
References fpReactant1, and fpReactant2.
int G4DNAMolecularReactionData::GetReactionID | ( | ) | const |
Definition at line 137 of file G4DNAMolecularReactionTable.cc.
References fReactionID.
Referenced by G4DNAIndependentReactionTimeStepper::GetReactionType().
G4double G4DNAMolecularReactionData::GetReactionRadius | ( | ) | const |
Definition at line 245 of file G4DNAMolecularReactionTable.cc.
References fReactionRadius.
G4int G4DNAMolecularReactionData::GetReactionType | ( | ) | const |
Definition at line 310 of file G4DNAMolecularReactionTable.cc.
References fType.
Referenced by G4DNAIRT::GetIndependentReactionTime(), and G4DNAIRT_geometries::GetIndependentReactionTime().
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Definition at line 320 of file G4DNAMolecularReactionTable.cc.
References CLHEP::m3, CLHEP::mole, P, and CLHEP::s.
Referenced by SetPolynomialParameterization().
void G4DNAMolecularReactionData::RemoveProducts | ( | ) |
Definition at line 184 of file G4DNAMolecularReactionTable.cc.
References fProducts.
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Definition at line 336 of file G4DNAMolecularReactionTable.cc.
References G4MolecularConfiguration::DiffCoeffWater().
Referenced by SetScaledParameterization().
void G4DNAMolecularReactionData::ScaleForNewTemperature | ( | double | temp_K | ) |
Definition at line 807 of file G4DNAMolecularReactionTable.cc.
References fRateParam, and SetObservedReactionRateConstant().
void G4DNAMolecularReactionData::SetArrehniusParameterization | ( | double | A0, |
double | E_R | ||
) |
Definition at line 777 of file G4DNAMolecularReactionTable.cc.
References ArrehniusParam(), fRateParam, and P.
Referenced by G4ReactionTableMessenger::SetNewValue().
void G4DNAMolecularReactionData::SetEffectiveReactionRadius | ( | G4double | radius | ) |
Definition at line 250 of file G4DNAMolecularReactionTable.cc.
References fEffectiveReactionRadius.
Referenced by G4EmDNAChemistry_option2::ConstructReactionTable().
void G4DNAMolecularReactionData::SetObservedReactionRateConstant | ( | G4double | rate | ) |
Definition at line 219 of file G4DNAMolecularReactionTable.cc.
References fObservedReactionRate.
Referenced by ScaleForNewTemperature(), and G4ReactionTableMessenger::SetNewValue().
void G4DNAMolecularReactionData::SetPolynomialParameterization | ( | const std::vector< double > & | P | ) |
Definition at line 770 of file G4DNAMolecularReactionTable.cc.
References fRateParam, P, and PolynomialParam().
Referenced by G4ReactionTableMessenger::SetNewValue().
void G4DNAMolecularReactionData::SetProbability | ( | G4double | prob | ) |
Definition at line 270 of file G4DNAMolecularReactionTable.cc.
References fProbability.
void G4DNAMolecularReactionData::SetReactant1 | ( | const G4String & | reactive | ) |
Definition at line 189 of file G4DNAMolecularReactionTable.cc.
References fpReactant1, G4MoleculeTable::GetConfiguration(), and G4MoleculeTable::Instance().
void G4DNAMolecularReactionData::SetReactant1 | ( | Reactant * | reactive | ) |
Definition at line 147 of file G4DNAMolecularReactionTable.cc.
References fpReactant1.
Referenced by G4DNAMolecularReactionData().
void G4DNAMolecularReactionData::SetReactant2 | ( | const G4String & | reactive | ) |
Definition at line 193 of file G4DNAMolecularReactionTable.cc.
References fpReactant2, G4MoleculeTable::GetConfiguration(), and G4MoleculeTable::Instance().
void G4DNAMolecularReactionData::SetReactant2 | ( | Reactant * | reactive | ) |
Definition at line 152 of file G4DNAMolecularReactionTable.cc.
References fpReactant2.
Referenced by G4DNAMolecularReactionData().
void G4DNAMolecularReactionData::SetReactants | ( | const G4String & | reactive1, |
const G4String & | reactive2 | ||
) |
Definition at line 197 of file G4DNAMolecularReactionTable.cc.
References fpReactant1, fpReactant2, G4MoleculeTable::GetConfiguration(), and G4MoleculeTable::Instance().
Definition at line 157 of file G4DNAMolecularReactionTable.cc.
References fpReactant1, and fpReactant2.
void G4DNAMolecularReactionData::SetReactionID | ( | int | ID | ) |
Definition at line 142 of file G4DNAMolecularReactionTable.cc.
References fReactionID.
Referenced by G4DNAMolecularReactionTable::SetReaction().
void G4DNAMolecularReactionData::SetReactionRadius | ( | G4double | radius | ) |
Definition at line 239 of file G4DNAMolecularReactionTable.cc.
References fEffectiveReactionRadius, fOnsagerRadius, and fReactionRadius.
void G4DNAMolecularReactionData::SetReactionType | ( | G4int | type | ) |
Definition at line 275 of file G4DNAMolecularReactionTable.cc.
References source.hepunit::Avogadro, fActivationRate, fDiffusionRate, fEffectiveReactionRadius, fObservedReactionRate, fOnsagerRadius, fpReactant1, fpReactant2, fProbability, fReactionRadius, fType, G4MolecularConfiguration::GetDiffusionCoefficient(), G4MolecularConfiguration::GetVanDerVaalsRadius(), nm, and pi.
Referenced by G4EmDNAChemistry_option3::ConstructReactionTable().
void G4DNAMolecularReactionData::SetScaledParameterization | ( | double | temperature_K, |
double | rateCste | ||
) |
Definition at line 786 of file G4DNAMolecularReactionTable.cc.
References fRateParam, and ScaledParameterization().
Referenced by G4ReactionTableMessenger::SetNewValue().
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Definition at line 155 of file G4DNAMolecularReactionTable.hh.
Referenced by GetActivationRateConstant(), and SetReactionType().
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Definition at line 156 of file G4DNAMolecularReactionTable.hh.
Referenced by GetDiffusionRateConstant(), and SetReactionType().
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Definition at line 161 of file G4DNAMolecularReactionTable.hh.
Referenced by ComputeEffectiveRadius(), GetEffectiveReactionRadius(), SetEffectiveReactionRadius(), SetReactionRadius(), and SetReactionType().
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Definition at line 154 of file G4DNAMolecularReactionTable.hh.
Referenced by ComputeEffectiveRadius(), GetObservedReactionRateConstant(), SetObservedReactionRateConstant(), and SetReactionType().
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Definition at line 158 of file G4DNAMolecularReactionTable.hh.
Referenced by ComputeEffectiveRadius(), GetOnsagerRadius(), SetReactionRadius(), and SetReactionType().
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Definition at line 151 of file G4DNAMolecularReactionTable.hh.
Referenced by ComputeEffectiveRadius(), GetReactant1(), GetReactants(), SetReactant1(), SetReactants(), and SetReactionType().
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Definition at line 152 of file G4DNAMolecularReactionTable.hh.
Referenced by ComputeEffectiveRadius(), GetReactant2(), GetReactants(), SetReactant2(), SetReactants(), and SetReactionType().
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Definition at line 163 of file G4DNAMolecularReactionTable.hh.
Referenced by ComputeEffectiveRadius(), GetProbability(), SetProbability(), and SetReactionType().
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Definition at line 166 of file G4DNAMolecularReactionTable.hh.
Referenced by AddProduct(), GetNbProducts(), GetProduct(), GetProducts(), RemoveProducts(), and ~G4DNAMolecularReactionData().
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Definition at line 167 of file G4DNAMolecularReactionTable.hh.
Referenced by ScaleForNewTemperature(), SetArrehniusParameterization(), SetPolynomialParameterization(), and SetScaledParameterization().
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Definition at line 168 of file G4DNAMolecularReactionTable.hh.
Referenced by ComputeEffectiveRadius(), GetReactionID(), and SetReactionID().
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Definition at line 160 of file G4DNAMolecularReactionTable.hh.
Referenced by ComputeEffectiveRadius(), GetReactionRadius(), SetReactionRadius(), and SetReactionType().
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Definition at line 164 of file G4DNAMolecularReactionTable.hh.
Referenced by GetReactionType(), and SetReactionType().