Import Geant4 10.6.0.beta source tree
This commit is contained in:
Gabriele Cosmo
+127
-190
@@ -43,18 +43,17 @@
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// J. Comput. Phys. 274 (2014) 841-882
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// Prog. Nucl. Sci. Tec. 2 (2011) 503-508
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#ifndef G4MolecularReactionTable_h
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#define G4MolecularReactionTable_h 1
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#pragma once
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#include "G4ITReactionTable.hh"
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#include "G4MolecularConfiguration.hh"
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#include "G4ReferenceCast.hh"
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#include <vector>
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#include <map>
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#include <functional>
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#include "G4ReferenceCast.hh"
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#include <memory>
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class G4VDNAReactionModel ;
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class G4VDNAReactionModel;
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class G4DNAMolecularReactionTable;
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class G4ReactionTableMessenger;
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@@ -62,226 +61,164 @@ class G4ReactionTableMessenger;
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* G4DNAMolecularReactionData contains the information
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* relative to a given reaction (eg : °OH + °OH -> H2O2)
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*/
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class G4DNAMolecularReactionData
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{
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public :
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//----------------------------------------------------------------------------
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public:
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//----------------------------------------------------------------------------
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G4DNAMolecularReactionData(G4double reactionRate,
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G4MolecularConfiguration* reactive1,
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G4MolecularConfiguration* reactive2);
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G4DNAMolecularReactionData(G4double reactionRate,
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const G4String& reactive1,
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const G4String& reactive2);
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~G4DNAMolecularReactionData();
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G4DNAMolecularReactionData(G4double reactionRate,
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const G4MolecularConfiguration* reactive1,
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const G4MolecularConfiguration* reactive2);
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//----------------------------------------------------------------------------
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inline int GetReactionID() const { return fReactionID; }
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inline void SetReactionID(int ID) { fReactionID = ID; }
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G4DNAMolecularReactionData(G4double reactionRate,
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const G4String& reactive1,
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const G4String& reactive2);
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~G4DNAMolecularReactionData();
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//----------------------------------------------------------------------------
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inline std::pair<G4MolecularConfiguration*, G4MolecularConfiguration*>
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GetReactants()
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{
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return std::make_pair(fReactant1, fReactant2);
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}
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using Reactant = const G4MolecularConfiguration;
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using ReactantPair = std::pair<Reactant*, Reactant*>;
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using ReactionProducts = std::vector<Reactant*>;
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inline G4MolecularConfiguration* GetReactant1() const
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{
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return fReactant1;
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}
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inline G4MolecularConfiguration* GetReactant2() const
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{
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return fReactant2;
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}
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int GetReactionID() const;
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void SetReactionID(int ID);
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inline void SetObservedReactionRateConstant(G4double rate)
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{
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fObservedReactionRate = rate;
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}
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ReactantPair GetReactants();
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inline G4double GetObservedReactionRateConstant() const
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{
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return fObservedReactionRate;
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}
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Reactant* GetReactant1() const;
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Reactant* GetReactant2() const;
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inline G4double GetEffectiveReactionRadius() const
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{
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return fEffectiveReactionRadius;
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}
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inline void SetEffectiveReactionRadius(G4double radius)
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{
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fEffectiveReactionRadius = radius;
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}
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void SetObservedReactionRateConstant(G4double rate);
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G4double GetObservedReactionRateConstant() const;
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//_____________________________________________________
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G4double GetEffectiveReactionRadius() const;
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void SetEffectiveReactionRadius(G4double radius);
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void SetReactant1(G4MolecularConfiguration* reactive) ;
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void SetReactant2(G4MolecularConfiguration* reactive) ;
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void SetReactants(G4MolecularConfiguration* reactive1,
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G4MolecularConfiguration* reactive2);
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void SetReactant1(Reactant* reactive);
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void SetReactant2(Reactant* reactive);
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void AddProduct(G4MolecularConfiguration* molecule);
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void SetReactants(Reactant* reactive1,
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Reactant* reactive2);
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void SetReactant1(const G4String& reactive) ;
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void SetReactant2(const G4String& reactive) ;
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void SetReactants(const G4String& reactive1, const G4String& reactive2);
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void AddProduct(const G4String& molecule);
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inline G4int GetNbProducts() const
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{
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if(fProducts) return fProducts->size();
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return 0;
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}
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inline G4MolecularConfiguration* GetProduct(G4int i) const
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{
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if(fProducts) return (*fProducts)[i];
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return 0;
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}
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inline const std::vector<G4MolecularConfiguration*>* GetProducts() const
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{
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return fProducts;
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}
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void AddProduct(Reactant* molecule);
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inline void RemoveProducts()
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{
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if(fProducts)
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{
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fProducts->clear();
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delete fProducts;
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}
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}
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void SetReactant1(const G4String& reactive);
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void SetReactant2(const G4String& reactive);
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void SetReactants(const G4String& reactive1, const G4String& reactive2);
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void AddProduct(const G4String& molecule);
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//----------------------------------------------------------------------------
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// Temperature scaling
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typedef std::function<double(double)> RateParam;
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G4int GetNbProducts() const;
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Reactant* GetProduct(G4int i) const;
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static double PolynomialParam(double temp_K, std::vector<double> P);
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static double ArrehniusParam(double temp_K, std::vector<double> P);
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static double ScaledParameterization(double temp_K,
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double temp_init,
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double rateCste_init);
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const ReactionProducts* GetProducts() const;
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void RemoveProducts();
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void SetPolynomialParameterization(const std::vector<double>& P);
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//----------------------------------------------------------------------------
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// Temperature scaling
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typedef std::function<double(double)> RateParam;
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void SetArrehniusParameterization(double A0, double E_R);
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void SetScaledParameterization(double temperature_K,
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double rateCste);
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static double PolynomialParam(double temp_K, std::vector<double> P);
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static double ArrehniusParam(double temp_K, std::vector<double> P);
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static double ScaledParameterization(double temp_K,
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double temp_init,
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double rateCste_init);
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void ScaleForNewTemperature(double temp_K);
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void SetPolynomialParameterization(const std::vector<double>& P);
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protected :
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G4DNAMolecularReactionData();
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G4MolecularConfiguration* fReactant1;
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G4MolecularConfiguration* fReactant2;
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G4double fObservedReactionRate;
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G4double fEffectiveReactionRadius;
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std::vector<G4MolecularConfiguration*>* fProducts;
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// G4DNAReactionType fReactionType;
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RateParam fRateParam;
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int fReactionID;
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void SetArrehniusParameterization(double A0, double E_R);
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void SetScaledParameterization(double temperature_K,
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double rateCste);
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void ScaleForNewTemperature(double temp_K);
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private:
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void ComputeEffectiveRadius();
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protected:
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G4DNAMolecularReactionData();
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Reactant* fpReactant1;
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Reactant* fpReactant2;
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G4double fObservedReactionRate;
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G4double fEffectiveReactionRadius;
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ReactionProducts fProducts;
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RateParam fRateParam;
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int fReactionID;
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};
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/**
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* G4DNAMolecularReactionTable sorts out the G4DNAMolecularReactionData
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* for bimolecular reaction
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*/
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class G4DNAMolecularReactionTable : public G4ITReactionTable
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{
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protected:
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G4DNAMolecularReactionTable();
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static G4DNAMolecularReactionTable* fInstance;
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public :
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static G4DNAMolecularReactionTable* GetReactionTable();
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static G4DNAMolecularReactionTable* Instance();
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static void DeleteInstance();
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virtual ~G4DNAMolecularReactionTable();
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/**
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* Define a reaction :
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* First argument : reaction rate
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* Second argument : reactant 1
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* Third argument : reactant 2
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* Fourth argument : a std::vector holding the molecular products
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* if this last argument is NULL then it will be interpreted as
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* a reaction giving no products
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*/
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void SetReaction(G4double observedReactionRate,
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G4MolecularConfiguration* reactive1,
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G4MolecularConfiguration* reactive2);
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void SetReaction(G4DNAMolecularReactionData*);
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const G4DNAMolecularReactionData* GetReactionData(G4MolecularConfiguration*,
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G4MolecularConfiguration*) const;
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const G4DNAMolecularReactionData* GetReactionData(const G4String&,
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const G4String&) const;
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G4DNAMolecularReactionTable();
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static G4DNAMolecularReactionTable* fpInstance;
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const G4DNAMolecularReactionData* GetReaction(int reactionID) const;
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public:
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static G4DNAMolecularReactionTable* GetReactionTable();
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static G4DNAMolecularReactionTable* Instance();
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static void DeleteInstance();
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virtual ~G4DNAMolecularReactionTable();
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size_t GetNReactions() const
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{ return fVectorOfReactionData.size(); }
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using Reactant = const G4MolecularConfiguration;
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using Data = const G4DNAMolecularReactionData;
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using ReactantList = std::vector<Reactant*>;
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using DataList = std::vector<Data*>;
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using SpecificDataList = std::map<Reactant*, Data*>;
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//_________________________________________________________________
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/**
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* Given a molecule's type, it returns with which a reaction is allowed
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*/
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const std::vector<G4MolecularConfiguration*>*
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CanReactWith(G4MolecularConfiguration*) const ;
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using ReactionDataMap = std::map<Reactant*, SpecificDataList>;
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using ReactivesMV = std::map<Reactant*, ReactantList>;
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using ReactionDataMV = std::map<Reactant*, DataList>;
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const std::map<G4MolecularConfiguration*, const G4DNAMolecularReactionData*>*
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GetReativesNData(G4MolecularConfiguration*) const;
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/**
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* Define a reaction :
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* First argument : reaction rate
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* Second argument : reactant 1
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* Third argument : reactant 2
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* Fourth argument : a std::vector holding the molecular products
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* if this last argument is NULL then it will be interpreted as
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* a reaction giving no products
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*/
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void SetReaction(G4double observedReactionRate,
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Reactant* reactive1,
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Reactant* reactive2);
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const std::vector<const G4DNAMolecularReactionData*>*
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GetReactionData(G4MolecularConfiguration*) const;
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inline const std::map<G4MolecularConfiguration*,
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std::map<G4MolecularConfiguration*,
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const G4DNAMolecularReactionData*> >&
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GetAllReactionData()
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{
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return fReactionData;
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}
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void SetReaction(G4DNAMolecularReactionData*);
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inline const std::vector<const G4DNAMolecularReactionData*>&
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GetVectorOfReactionData()
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{
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return fVectorOfReactionData;
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}
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Data* GetReactionData(Reactant*, Reactant*) const;
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void ScaleReactionRateForNewTemperature(double temp_K);
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Data* GetReactionData(const G4String&, const G4String&) const;
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//_________________________________________________________________
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void PrintTable(G4VDNAReactionModel* = 0);
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protected :
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G4bool fVerbose;
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//_________________________________________________
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typedef std::map<G4MolecularConfiguration*,
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std::map<G4MolecularConfiguration*,
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const G4DNAMolecularReactionData*> > ReactionDataMap;
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typedef std::map<G4MolecularConfiguration*,
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std::vector<G4MolecularConfiguration*> > ReactivesMV;
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typedef std::map<G4MolecularConfiguration*,
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std::vector<const G4DNAMolecularReactionData*> > ReactionDataMV;
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ReactionDataMap fReactionData;
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ReactivesMV fReactantsMV;
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ReactionDataMV fReactionDataMV;
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std::vector<const G4DNAMolecularReactionData*> fVectorOfReactionData;
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G4ReactionTableMessenger* fpMessenger;
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Data* GetReaction(int reactionID) const;
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size_t GetNReactions() const;
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//_________________________________________________________________
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/**
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* Given a molecule's type, it returns with which a reaction is allowed
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*/
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const ReactantList* CanReactWith(Reactant*) const;
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const SpecificDataList* GetReativesNData(const G4MolecularConfiguration*) const;
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const DataList* GetReactionData(const G4MolecularConfiguration*) const;
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const ReactionDataMap& GetAllReactionData();
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DataList GetVectorOfReactionData();
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void ScaleReactionRateForNewTemperature(double temp_K);
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//_________________________________________________________________
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void PrintTable(G4VDNAReactionModel* = 0);
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protected:
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G4bool fVerbose;
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ReactionDataMap fReactionData;
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ReactivesMV fReactantsMV;
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ReactionDataMV fReactionDataMV;
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std::vector<std::unique_ptr<Data>> fVectorOfReactionData;
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std::unique_ptr<G4ReactionTableMessenger> fpMessenger;
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};
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#endif /*G4MolecularReactionTable_HH*/
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