Import Geant4 11.2.0 source tree
This commit is contained in:
+4
-4
@@ -49,19 +49,19 @@ public:
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G4DNACPA100LogLogInterpolation();
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~G4DNACPA100LogLogInterpolation();
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~G4DNACPA100LogLogInterpolation() override;
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G4double Calculate(G4double point, G4int bin,
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const G4DataVector& energies,
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const G4DataVector& data) const;
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const G4DataVector& data) const override;
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G4double Calculate(G4double point, G4int bin,
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const G4DataVector& energies,
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const G4DataVector& data,
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const G4DataVector& log_energies,
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const G4DataVector& log_data) const;
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const G4DataVector& log_data) const override;
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virtual G4VDataSetAlgorithm* Clone() const;
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G4VDataSetAlgorithm* Clone() const override;
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private:
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@@ -225,7 +225,7 @@ private:
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std::unique_ptr<G4UIcmdWithoutParameter> fpInitChem;
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static G4DNAChemistryManager* fgInstance;
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G4bool fActiveChemistry;
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G4bool fActiveChemistry{false};
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struct ThreadLocalData{
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ThreadLocalData();
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@@ -236,20 +236,20 @@ private:
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static G4ThreadLocal ThreadLocalData* fpThreadData;
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G4bool fMasterInitialized;
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G4bool fForceThreadReinitialization;
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G4bool fMasterInitialized{false};
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G4bool fForceThreadReinitialization{false};
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std::unique_ptr<G4DNAWaterExcitationStructure> fpExcitationLevel;
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std::unique_ptr<G4DNAWaterIonisationStructure> fpIonisationLevel;
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std::unique_ptr<G4VUserChemistryList> fpUserChemistryList;
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G4bool fOwnChemistryList;
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G4bool fUseInStandalone;
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G4bool fPhysicsTableBuilt;
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G4bool fSkipReactions;
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G4bool fOwnChemistryList{false};
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G4bool fUseInStandalone{false};
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G4bool fPhysicsTableBuilt{false};
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G4bool fSkipReactions{false};
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G4bool fGeometryClosed;
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G4bool fGeometryClosed{false};
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G4int fVerbose;
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G4bool fResetCounterWhenRunEnds;
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G4int fVerbose{0};
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G4bool fResetCounterWhenRunEnds{true};
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};
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@@ -55,51 +55,55 @@ class G4DNACrossSectionDataSet : public G4VEMDataSet
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{
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public:
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G4DNACrossSectionDataSet() = delete;
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G4DNACrossSectionDataSet(G4VDataSetAlgorithm* algo,
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G4double xUnit=CLHEP::MeV,
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G4double dataUnit=CLHEP::barn);
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virtual ~G4DNACrossSectionDataSet();
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virtual G4double FindValue(G4double e, G4int componentId=0) const;
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~G4DNACrossSectionDataSet() override;
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virtual void PrintData(void) const;
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G4DNACrossSectionDataSet(const G4DNACrossSectionDataSet & copy) = delete;
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G4DNACrossSectionDataSet& operator=(const G4DNACrossSectionDataSet & right) = delete;
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virtual const G4VEMDataSet* GetComponent(G4int componentId) const
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G4double FindValue(G4double e, G4int componentId=0) const override;
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void PrintData() const override;
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const G4VEMDataSet* GetComponent(G4int componentId) const override
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{ return components[componentId]; }
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virtual void AddComponent(G4VEMDataSet* dataSet)
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void AddComponent(G4VEMDataSet* dataSet) override
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{ components.push_back(dataSet); }
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virtual size_t NumberOfComponents(void) const
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size_t NumberOfComponents() const override
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{ return components.size(); }
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virtual const G4DataVector& GetEnergies(G4int componentId) const
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const G4DataVector& GetEnergies(G4int componentId) const override
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{ return GetComponent(componentId)->GetEnergies(0); }
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virtual const G4DataVector& GetData(G4int componentId) const
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const G4DataVector& GetData(G4int componentId) const override
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{ return GetComponent(componentId)->GetData(0); }
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virtual const G4DataVector& GetLogEnergies(G4int componentId) const
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const G4DataVector& GetLogEnergies(G4int componentId) const override
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{ return GetComponent(componentId)->GetLogEnergies(0); }
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virtual const G4DataVector& GetLogData(G4int componentId) const
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const G4DataVector& GetLogData(G4int componentId) const override
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{ return GetComponent(componentId)->GetLogData(0); }
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virtual void SetEnergiesData(G4DataVector* x, G4DataVector* values, G4int componentId);
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void SetEnergiesData(G4DataVector* x, G4DataVector* values, G4int componentId) override;
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virtual void SetLogEnergiesData(G4DataVector* x,
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void SetLogEnergiesData(G4DataVector* x,
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G4DataVector* values,
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G4DataVector* log_x,
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G4DataVector* log_values,
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G4int componentId);
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G4int componentId) override;
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virtual G4bool LoadData(const G4String & argFileName);
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virtual G4bool LoadNonLogData(const G4String & argFileName);
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G4bool LoadData(const G4String & argFileName) override;
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G4bool LoadNonLogData(const G4String & argFileName) override;
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virtual G4bool SaveData(const G4String & argFileName) const;
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G4bool SaveData(const G4String & argFileName) const override;
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virtual G4double RandomSelect(G4int /*componentId */) const { return -1.; };
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G4double RandomSelect(G4int /*componentId */) const override { return -1.; };
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// void CleanUpComponents();
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@@ -108,11 +112,6 @@ private:
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G4String FullFileName(const G4String & argFileName) const;
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// Hide copy constructor and assignment operator
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G4DNACrossSectionDataSet();
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G4DNACrossSectionDataSet(const G4DNACrossSectionDataSet & copy);
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G4DNACrossSectionDataSet& operator=(const G4DNACrossSectionDataSet & right);
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std::vector<G4VEMDataSet*> components; // Owned pointers
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G4int z;
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@@ -126,7 +125,7 @@ private:
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G4double GetUnitData() const { return unitData; }
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const G4VDataSetAlgorithm* GetAlgorithm() const { return algorithm; }
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void CleanUpComponents(void);
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void CleanUpComponents();
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};
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@@ -51,8 +51,8 @@
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class G4VDNAHit
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{
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public :
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G4VDNAHit(){;}
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virtual ~G4VDNAHit(){;}
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G4VDNAHit()= default;
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virtual ~G4VDNAHit()= default;
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};
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class G4DNAIndirectHit : public G4VDNAHit
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@@ -60,7 +60,7 @@ class G4DNAIndirectHit : public G4VDNAHit
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public :
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G4DNAIndirectHit(const G4String& baseName, const G4Molecule* molecule,
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const G4ThreeVector& position, G4double time);
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virtual ~G4DNAIndirectHit();
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~G4DNAIndirectHit() override;
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inline const G4Molecule* GetMolecule() {return fpMolecule;}
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inline const G4ThreeVector& GetPosition() {return fPosition;}
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+1
-1
@@ -54,7 +54,7 @@ public:
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private:
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G4int nLevels;
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G4int nLevels{5};
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std::vector<G4double> energyConstant;
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+1
-1
@@ -53,7 +53,7 @@ public:
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private:
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G4int nLevels;
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G4int nLevels{5};
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std::vector<G4double> energyConstant;
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@@ -38,19 +38,19 @@
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class G4DNAGenericIonsManager
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{
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public:
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static G4DNAGenericIonsManager * Instance(void);
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~G4DNAGenericIonsManager() = delete;
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G4DNAGenericIonsManager(const G4DNAGenericIonsManager &) = delete;
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const G4DNAGenericIonsManager &operator=(const G4DNAGenericIonsManager &) = delete;
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static G4DNAGenericIonsManager * Instance();
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G4ParticleDefinition * GetIon(const G4String & name);
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private:
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G4DNAGenericIonsManager();
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~G4DNAGenericIonsManager();
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G4DNAGenericIonsManager(const G4DNAGenericIonsManager &);
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const G4DNAGenericIonsManager &operator=(const G4DNAGenericIonsManager &);
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static G4DNAGenericIonsManager * theInstance;
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typedef std::map<G4String, G4ParticleDefinition *> IonsMap;
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using IonsMap = std::map<G4String, G4ParticleDefinition *>;
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IonsMap map;
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};
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@@ -65,7 +65,7 @@ class G4DNAIons : public G4ParticleDefinition
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);
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public:
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virtual ~G4DNAIons();
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~G4DNAIons() override;
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G4DNAIons* IonsDefinition();
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G4DNAIons* Ions();
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@@ -95,11 +95,14 @@ using ComponentMap = std::map<const G4Material*, G4double, CompareMaterial>;
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class G4DNAMolecularMaterial: public G4VStateDependent
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{
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public:
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G4DNAMolecularMaterial(const G4DNAMolecularMaterial& right) = delete;
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G4DNAMolecularMaterial& operator=(const G4DNAMolecularMaterial&) = delete;
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static G4DNAMolecularMaterial* Instance();
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void Initialize();
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void Clear();
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virtual G4bool Notify(G4ApplicationState requestedState);
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G4bool Notify(G4ApplicationState requestedState) override;
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//----------------------------------------------------------------------------
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@@ -221,9 +224,7 @@ public:
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protected:
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static G4DNAMolecularMaterial* fInstance;
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G4DNAMolecularMaterial();
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G4DNAMolecularMaterial(const G4DNAMolecularMaterial& right);
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G4DNAMolecularMaterial& operator=(const G4DNAMolecularMaterial&);
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virtual ~G4DNAMolecularMaterial();
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~G4DNAMolecularMaterial() override;
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void Create();
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void InitializeNumMolPerVol();
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void InitializeDensity();
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@@ -127,7 +127,7 @@ public:
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//----------------------------------------------------------------------------
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// Temperature scaling
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typedef std::function<double(double)> RateParam;
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using RateParam = std::function<double (double)>;
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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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@@ -181,7 +181,7 @@ 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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~G4DNAMolecularReactionTable() override;
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using Reactant = const G4MolecularConfiguration;
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using Data = const G4DNAMolecularReactionData;
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@@ -236,14 +236,14 @@ public:
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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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void PrintTable(G4VDNAReactionModel* = nullptr);
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void Reset();
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protected:
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G4bool fVerbose;
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G4bool fVerbose{false};
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G4VDNAMolecularGeometry* fGeometry;
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G4VDNAMolecularGeometry* fGeometry{nullptr};
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ReactionDataMap fReactionData;
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ReactivesMV fReactantsMV;
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ReactionDataMV fReactionDataMV;
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@@ -32,6 +32,8 @@
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#include <vector>
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#include "G4MoleculeCounter.hh"
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#include "G4VScavengerMaterial.hh"
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#include "G4MoleculeTable.hh"
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class G4Material;
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class G4MolecularConfiguration;
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class G4VChemistryWorld;
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@@ -78,13 +80,14 @@ class G4DNAScavengerMaterial : public G4VScavengerMaterial
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{
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return it->second > 0;
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}
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else
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{
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return false;
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}
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return false;
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}
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void SetCounterAgainstTime() { fCounterAgainstTime = true; }
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void SetpH(const G4int& ph);
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G4double GetpH();
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std::vector<MolType> GetScavengerList() const
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{
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@@ -108,6 +111,9 @@ class G4DNAScavengerMaterial : public G4VScavengerMaterial
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CounterMapType fCounterMap;
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G4bool fCounterAgainstTime;
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G4int fVerbose;
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MolType fH3Op = G4MoleculeTable::Instance()->GetConfiguration("H3Op(B)");
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MolType fH2O = G4MoleculeTable::Instance()->GetConfiguration("H2O");
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MolType fHOm = G4MoleculeTable::Instance()->GetConfiguration("OHm(B)");
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struct Search
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{
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Search() { fLowerBoundSet = false; }
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@@ -117,5 +123,7 @@ class G4DNAScavengerMaterial : public G4VScavengerMaterial
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};
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std::unique_ptr<Search> fpLastSearch;
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void WaterEquilibrium();
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};
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#endif // G4DNASCAVENGERMATERIAL_HH
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@@ -47,7 +47,7 @@ public:
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private:
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// Number of excitation levels of the water molecule
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G4int nLevels;
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G4int nLevels{5};
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std::vector<G4double> energyConstant;
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@@ -47,7 +47,7 @@ public:
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private:
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// Number of Ionisation levels of the water molecule
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G4int nLevels;
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G4int nLevels{5};
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std::vector<G4double> energyConstant;
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@@ -53,7 +53,6 @@
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#define G4ERRORFUNCTION_HH_
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#include "globals.hh"
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#include <vector>
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class G4ErrorFunction {
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public:
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@@ -101,9 +101,9 @@ template<typename TYPE>
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class TG4MoleculeShoot : public G4MoleculeShoot
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{
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public:
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TG4MoleculeShoot() : G4MoleculeShoot(){;}
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virtual ~TG4MoleculeShoot(){;}
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void Shoot(G4MoleculeGun*){}
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TG4MoleculeShoot() : G4MoleculeShoot(){}
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~TG4MoleculeShoot() override= default;
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void Shoot(G4MoleculeGun*) override{}
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protected:
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void ShootAtRandomPosition(G4MoleculeGun*){}
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@@ -129,9 +129,9 @@ class G4MoleculeGun : public G4ITGun
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{
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public:
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G4MoleculeGun();
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virtual ~G4MoleculeGun();
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~G4MoleculeGun() override;
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virtual void DefineTracks();
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void DefineTracks() override;
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/*
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* Create a single molecule
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@@ -192,7 +192,7 @@ public:
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return fShoots;
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}
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typedef std::map<G4String, G4int> NameNumber;
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using NameNumber = std::map<G4String, G4int>;
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void GetNameAndNumber(NameNumber&);
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@@ -67,9 +67,9 @@ public:
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G4MoleculeShootMessenger(const G4String& name,
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G4MoleculeGunMessenger*,
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G4shared_ptr<G4MoleculeShoot>);
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virtual ~G4MoleculeShootMessenger();
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virtual void SetNewValue(G4UIcommand * command, G4String newValue);
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virtual G4String GetCurrentValue(G4UIcommand * command);
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~G4MoleculeShootMessenger() override;
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void SetNewValue(G4UIcommand * command, G4String newValue) override;
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G4String GetCurrentValue(G4UIcommand * command) override;
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inline G4shared_ptr<G4MoleculeShoot>& GetShoot() {
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return fpShoot;
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@@ -92,10 +92,10 @@ class G4MoleculeGunMessenger : public G4UImessenger
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public:
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G4MoleculeGunMessenger(G4MoleculeGun*);
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virtual ~G4MoleculeGunMessenger();
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~G4MoleculeGunMessenger() override;
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virtual void SetNewValue(G4UIcommand * command, G4String newValue);
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virtual G4String GetCurrentValue(G4UIcommand * command);
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void SetNewValue(G4UIcommand * command, G4String newValue) override;
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G4String GetCurrentValue(G4UIcommand * command) override;
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const std::vector<G4MoleculeShootMessenger*>&
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GetShootMessengers() const
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@@ -111,7 +111,7 @@ protected:
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G4MoleculeShootMessenger* CreateNewType(const G4String& name)
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{
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G4shared_ptr<G4MoleculeShoot> moleculeShoot(new TG4MoleculeShoot<T>());
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G4MoleculeShootMessenger* shoot =
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auto shoot =
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new G4MoleculeShootMessenger(name,
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this,
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moleculeShoot);
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@@ -41,14 +41,14 @@ class FormattedText: public G4VPhysChemIO
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||||
{
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||||
public:
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||||
FormattedText();
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||||
virtual ~FormattedText();
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~FormattedText() override;
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||||
|
||||
virtual void InitializeMaster(){}
|
||||
virtual void InitializeThread(){}
|
||||
virtual void InitializeFile();
|
||||
void InitializeMaster() override{}
|
||||
void InitializeThread() override{}
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void InitializeFile() override;
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virtual void NewRun(){}
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||||
virtual void NewEvent(){}
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void NewRun() override{}
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void NewEvent() override{}
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|
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/**
|
||||
* When DNA physics model create a water molecule, you'll get a notification
|
||||
@@ -58,18 +58,18 @@ public:
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||||
* model and the IncomingTrack is the track responsible for the creation
|
||||
* of this molecule (electron, proton...)
|
||||
*/
|
||||
virtual void CreateWaterMolecule(G4int electronicModif,
|
||||
void CreateWaterMolecule(G4int electronicModif,
|
||||
G4int /*electronicLevel*/,
|
||||
G4double energy,
|
||||
const G4Track* /*theIncomingTrack*/);
|
||||
const G4Track* /*theIncomingTrack*/) override;
|
||||
|
||||
/**
|
||||
* Same idea as the previous method but for solvated electron.
|
||||
* This method should be used by the physics model of the ElectronSolvatation
|
||||
* process.
|
||||
*/
|
||||
virtual void CreateSolvatedElectron(const G4Track* /*theIncomingTrack*/,
|
||||
G4ThreeVector* finalPosition = 0);
|
||||
void CreateSolvatedElectron(const G4Track* /*theIncomingTrack*/,
|
||||
G4ThreeVector* finalPosition = nullptr) override;
|
||||
|
||||
//============================================================================
|
||||
// FILE OPERATIONS
|
||||
@@ -80,14 +80,14 @@ public:
|
||||
* the position and electronic state of the water molecule
|
||||
* and the position thermalized or not of the solvated electron
|
||||
*/
|
||||
virtual void WriteInto(const G4String&,
|
||||
std::ios_base::openmode mode = std::ios_base::out);
|
||||
virtual void AddEmptyLineInOutputFile();
|
||||
void WriteInto(const G4String&,
|
||||
std::ios_base::openmode mode = std::ios_base::out) override;
|
||||
void AddEmptyLineInOutputFile() override;
|
||||
|
||||
/**
|
||||
* Close the file specified with WriteInto
|
||||
*/
|
||||
virtual void CloseFile();
|
||||
void CloseFile() override;
|
||||
|
||||
protected:
|
||||
G4int fRunID; // unused
|
||||
@@ -102,14 +102,14 @@ class G4Analysis: public G4VPhysChemIO
|
||||
{
|
||||
public:
|
||||
G4Analysis(G4VAnalysisManager*);
|
||||
virtual ~G4Analysis();
|
||||
~G4Analysis() override;
|
||||
|
||||
virtual void InitializeMaster(){}
|
||||
virtual void InitializeThread(){}
|
||||
virtual void InitializeFile();
|
||||
void InitializeMaster() override{}
|
||||
void InitializeThread() override{}
|
||||
void InitializeFile() override;
|
||||
|
||||
virtual void NewRun(){}
|
||||
virtual void NewEvent(){}
|
||||
void NewRun() override{}
|
||||
void NewEvent() override{}
|
||||
|
||||
/**
|
||||
* Method used by DNA physics model to create a water molecule.
|
||||
@@ -118,18 +118,18 @@ public:
|
||||
* model and the IncomingTrack is the track responsible for the creation
|
||||
* of this molecule, for instance an electron.
|
||||
*/
|
||||
virtual void CreateWaterMolecule(G4int electronicModif,
|
||||
void CreateWaterMolecule(G4int electronicModif,
|
||||
G4int /*electronicLevel*/,
|
||||
G4double energy,
|
||||
const G4Track* /*theIncomingTrack*/);
|
||||
const G4Track* /*theIncomingTrack*/) override;
|
||||
|
||||
/**
|
||||
* Same idea as the previous method but for solvated electron.
|
||||
* This method should be used by the physics model of the ElectronSolvatation
|
||||
* process.
|
||||
*/
|
||||
virtual void CreateSolvatedElectron(const G4Track* /*theIncomingTrack*/,
|
||||
G4ThreeVector* finalPosition = 0);
|
||||
void CreateSolvatedElectron(const G4Track* /*theIncomingTrack*/,
|
||||
G4ThreeVector* finalPosition = nullptr) override;
|
||||
|
||||
//============================================================================
|
||||
// FILE OPERATIONS
|
||||
@@ -140,14 +140,14 @@ public:
|
||||
* the position and electronic state of the water molecule
|
||||
* and the position thermalized or not of the solvated electron
|
||||
*/
|
||||
virtual void WriteInto(const G4String&, std::ios_base::openmode mode =
|
||||
std::ios_base::out);
|
||||
virtual void AddEmptyLineInOutputFile(){}
|
||||
void WriteInto(const G4String&, std::ios_base::openmode mode =
|
||||
std::ios_base::out) override;
|
||||
void AddEmptyLineInOutputFile() override{}
|
||||
|
||||
/**
|
||||
* Close the file specified with WriteInto
|
||||
*/
|
||||
virtual void CloseFile();
|
||||
void CloseFile() override;
|
||||
|
||||
protected:
|
||||
G4VAnalysisManager* fpAnalysisManager;
|
||||
|
||||
@@ -46,8 +46,8 @@ class G4ReactionTableMessenger : public G4UImessenger
|
||||
{
|
||||
public:
|
||||
G4ReactionTableMessenger(G4DNAMolecularReactionTable*);
|
||||
virtual ~G4ReactionTableMessenger();
|
||||
virtual void SetNewValue(G4UIcommand * command,G4String newValue);
|
||||
~G4ReactionTableMessenger() override;
|
||||
void SetNewValue(G4UIcommand * command,G4String newValue) override;
|
||||
|
||||
protected:
|
||||
G4DNAMolecularReactionTable* fpTable;
|
||||
|
||||
@@ -65,7 +65,7 @@ public :
|
||||
G4VDNAReactionModel& operator=(const G4VDNAReactionModel&) = delete;
|
||||
virtual ~G4VDNAReactionModel();
|
||||
|
||||
virtual void Initialise(const G4MolecularConfiguration*, const G4Track&) {;}
|
||||
virtual void Initialise(const G4MolecularConfiguration*, const G4Track&) {}
|
||||
virtual void InitialiseToPrint(const G4MolecularConfiguration*) = 0 ;
|
||||
virtual G4double GetReactionRadius(const G4MolecularConfiguration*,
|
||||
const G4MolecularConfiguration*) = 0;
|
||||
@@ -79,5 +79,5 @@ public :
|
||||
const G4DNAMolecularReactionTable* GetReactionTable();
|
||||
|
||||
protected :
|
||||
const G4DNAMolecularReactionTable* fpReactionTable ;
|
||||
const G4DNAMolecularReactionTable* fpReactionTable{nullptr} ;
|
||||
};
|
||||
|
||||
@@ -72,7 +72,7 @@ public:
|
||||
* process.
|
||||
*/
|
||||
virtual void CreateSolvatedElectron(const G4Track* /*theIncomingTrack*/,
|
||||
G4ThreeVector* finalPosition = 0) = 0;
|
||||
G4ThreeVector* finalPosition = nullptr) = 0;
|
||||
|
||||
//============================================================================
|
||||
// FILE OPERATIONS
|
||||
|
||||
@@ -41,12 +41,12 @@
|
||||
// Constructor
|
||||
|
||||
G4DNACPA100LogLogInterpolation::G4DNACPA100LogLogInterpolation()
|
||||
{ }
|
||||
= default;
|
||||
|
||||
// Destructor
|
||||
|
||||
G4DNACPA100LogLogInterpolation::~G4DNACPA100LogLogInterpolation()
|
||||
{ }
|
||||
= default;
|
||||
|
||||
G4VDataSetAlgorithm* G4DNACPA100LogLogInterpolation::Clone() const
|
||||
{ return new G4DNACPA100LogLogInterpolation; }
|
||||
@@ -57,7 +57,7 @@ G4double G4DNACPA100LogLogInterpolation::Calculate(G4double x, G4int bin,
|
||||
const G4DataVector& data) const
|
||||
{
|
||||
//G4cout << "G4DNACPA100LogLogInterpolation is performed (2 arguments) " << G4endl;
|
||||
G4int nBins = G4int(data.size() - 1);
|
||||
auto nBins = G4int(data.size() - 1);
|
||||
//G4double oldresult = 0.;
|
||||
G4double value = 0.;
|
||||
if (x < points[0])
|
||||
@@ -115,7 +115,7 @@ G4double G4DNACPA100LogLogInterpolation::Calculate(G4double x, G4int bin,
|
||||
const G4DataVector& log_points,
|
||||
const G4DataVector& log_data) const
|
||||
{
|
||||
G4int nBins = G4int(data.size() - 1);
|
||||
auto nBins = G4int(data.size() - 1);
|
||||
G4double value = 0.;
|
||||
G4double log_x = std::log10(x);
|
||||
if (x < points[0])
|
||||
|
||||
@@ -37,30 +37,32 @@
|
||||
|
||||
#include "G4DNAChemistryManager.hh"
|
||||
|
||||
#include "G4Scheduler.hh"
|
||||
#include "G4SystemOfUnits.hh"
|
||||
#include "G4Molecule.hh"
|
||||
#include "G4VITTrackHolder.hh"
|
||||
#include "G4H2O.hh"
|
||||
#include "G4AutoLock.hh"
|
||||
#include "G4DNAMolecularReactionTable.hh"
|
||||
#include "G4DNAWaterExcitationStructure.hh"
|
||||
#include "G4DNAWaterIonisationStructure.hh"
|
||||
#include "G4Electron_aq.hh"
|
||||
#include "G4MolecularConfiguration.hh"
|
||||
#include "G4VMoleculeCounter.hh"
|
||||
#include "G4VUserChemistryList.hh"
|
||||
#include "G4AutoLock.hh"
|
||||
#include "G4UIcmdWithABool.hh"
|
||||
#include "G4UIcmdWithADoubleAndUnit.hh"
|
||||
#include "G4UIcmdWithoutParameter.hh"
|
||||
#include "G4UIcmdWithAnInteger.hh"
|
||||
#include "G4GeometryManager.hh"
|
||||
#include "G4StateManager.hh"
|
||||
#include "G4H2O.hh"
|
||||
#include "G4MolecularConfiguration.hh"
|
||||
#include "G4Molecule.hh"
|
||||
#include "G4MoleculeFinder.hh"
|
||||
#include "G4MoleculeTable.hh"
|
||||
#include "G4PhysChemIO.hh"
|
||||
#include "G4Scheduler.hh"
|
||||
#include "G4StateManager.hh"
|
||||
#include "G4SystemOfUnits.hh"
|
||||
#include "G4UIcmdWithABool.hh"
|
||||
#include "G4UIcmdWithADoubleAndUnit.hh"
|
||||
#include "G4UIcmdWithAnInteger.hh"
|
||||
#include "G4UIcmdWithoutParameter.hh"
|
||||
#include "G4VITTrackHolder.hh"
|
||||
#include "G4VMoleculeCounter.hh"
|
||||
#include "G4VUserChemistryList.hh"
|
||||
#include "G4VUserPulseInfo.hh"
|
||||
|
||||
#include <memory>
|
||||
|
||||
G4DNAChemistryManager* G4DNAChemistryManager::fgInstance = nullptr;
|
||||
|
||||
G4ThreadLocal G4DNAChemistryManager::ThreadLocalData*
|
||||
@@ -99,27 +101,17 @@ void G4DNAChemistryManager::SetPhysChemIO(std::unique_ptr<G4VPhysChemIO> pPhysCh
|
||||
*/
|
||||
//------------------------------------------------------------------------------
|
||||
G4DNAChemistryManager::G4DNAChemistryManager()
|
||||
: G4UImessenger()
|
||||
, G4VStateDependent()
|
||||
, fpChemDNADirectory(new G4UIdirectory("/chem/"))
|
||||
:
|
||||
fpChemDNADirectory(new G4UIdirectory("/chem/"))
|
||||
, fpActivateChem(new G4UIcmdWithABool("/chem/activate", this))
|
||||
, fpRunChem(new G4UIcmdWithAnInteger("/chem/run", this))
|
||||
, fpSkipReactionsFromChemList(new G4UIcmdWithoutParameter("/chem/skipReactionsFromChemList", this))
|
||||
, fpScaleForNewTemperature(new G4UIcmdWithADoubleAndUnit("/chem/temperature", this))
|
||||
, fpInitChem(new G4UIcmdWithoutParameter("/chem/init", this))
|
||||
, fActiveChemistry(false)
|
||||
, fMasterInitialized(false)
|
||||
, fForceThreadReinitialization(false)
|
||||
, fpExcitationLevel(nullptr)
|
||||
,
|
||||
fpExcitationLevel(nullptr)
|
||||
, fpIonisationLevel(nullptr)
|
||||
, fpUserChemistryList(nullptr)
|
||||
, fOwnChemistryList(false)
|
||||
, fUseInStandalone(false)
|
||||
, fPhysicsTableBuilt(false)
|
||||
, fSkipReactions(false)
|
||||
, fGeometryClosed(false)
|
||||
, fVerbose(0)
|
||||
, fResetCounterWhenRunEnds(true)
|
||||
{
|
||||
fpRunChem->SetParameterName("Number of runs to execute for the chemistry module"
|
||||
"(this works when used in standalone", true, true);
|
||||
@@ -223,7 +215,7 @@ G4bool G4DNAChemistryManager::Notify(G4ApplicationState requestedState)
|
||||
{
|
||||
if (requestedState == G4State_Quit)
|
||||
{
|
||||
if (fVerbose)
|
||||
if (fVerbose != 0)
|
||||
{
|
||||
G4cout << "G4DNAChemistryManager::Notify ---> received G4State_Quit"
|
||||
<< G4endl;
|
||||
@@ -281,11 +273,11 @@ G4String G4DNAChemistryManager::GetCurrentValue(G4UIcommand* pCommand)
|
||||
{
|
||||
return G4UIcmdWithABool::ConvertToString(fActiveChemistry);
|
||||
}
|
||||
else if (pCommand == fpScaleForNewTemperature.get())
|
||||
if (pCommand == fpScaleForNewTemperature.get())
|
||||
{
|
||||
return fpScaleForNewTemperature->ConvertToStringWithBestUnit(G4MolecularConfiguration::GetGlobalTemperature());
|
||||
}
|
||||
else if (pCommand == fpSkipReactionsFromChemList.get())
|
||||
if (pCommand == fpSkipReactionsFromChemList.get())
|
||||
{
|
||||
return G4UIcmdWithABool::ConvertToString(fSkipReactions);
|
||||
}
|
||||
@@ -375,23 +367,19 @@ void G4DNAChemistryManager::Initialize()
|
||||
//==========================================================================
|
||||
// ON MASTER THREAD
|
||||
//==========================================================================
|
||||
else
|
||||
{
|
||||
InitializeMaster();
|
||||
InitializeThreadSharedData();
|
||||
return;
|
||||
}
|
||||
|
||||
InitializeMaster();
|
||||
InitializeThreadSharedData();
|
||||
return;
|
||||
}
|
||||
//===========================================================================
|
||||
// IS NOT IN MT MODE
|
||||
//===========================================================================
|
||||
else
|
||||
{
|
||||
InitializeMaster();
|
||||
InitializeThreadSharedData();
|
||||
// In this case: InitializeThread is called when Run() is called
|
||||
return;
|
||||
}
|
||||
|
||||
InitializeMaster();
|
||||
InitializeThreadSharedData();
|
||||
// In this case: InitializeThread is called when Run() is called
|
||||
return;
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
@@ -403,7 +391,7 @@ void G4DNAChemistryManager::InitializeMaster()
|
||||
return;
|
||||
}
|
||||
|
||||
if (fVerbose)
|
||||
if (fVerbose != 0)
|
||||
{
|
||||
G4cout << "G4DNAChemistryManager::InitializeMaster() is called" << G4endl;
|
||||
}
|
||||
@@ -442,7 +430,7 @@ void G4DNAChemistryManager::HandleStandaloneInitialization()
|
||||
return;
|
||||
}
|
||||
|
||||
if (fVerbose)
|
||||
if (fVerbose != 0)
|
||||
{
|
||||
G4cout << "G4DNAChemistryManager: Build the physics tables for "
|
||||
"molecule definition only."
|
||||
@@ -453,7 +441,7 @@ void G4DNAChemistryManager::HandleStandaloneInitialization()
|
||||
|
||||
if (!fGeometryClosed)
|
||||
{
|
||||
if (fVerbose)
|
||||
if (fVerbose != 0)
|
||||
{
|
||||
G4cout << "G4DNAChemistryManager: Close geometry" << G4endl;
|
||||
}
|
||||
@@ -488,7 +476,7 @@ void G4DNAChemistryManager::InitializeThread()
|
||||
fpUserChemistryList->ConstructTimeStepModel(G4DNAMolecularReactionTable::GetReactionTable());
|
||||
}
|
||||
|
||||
if (fVerbose)
|
||||
if (fVerbose != 0)
|
||||
{
|
||||
G4cout << "G4DNAChemistryManager::InitializeThread() is called"
|
||||
<< G4endl;
|
||||
@@ -507,7 +495,7 @@ void G4DNAChemistryManager::InitializeThread()
|
||||
|
||||
void G4DNAChemistryManager::InitializeFile()
|
||||
{
|
||||
if (fVerbose)
|
||||
if (fVerbose != 0)
|
||||
{
|
||||
G4cout << "G4DNAChemistryManager::InitializeFile() is called"
|
||||
<< G4endl;
|
||||
@@ -523,7 +511,7 @@ void G4DNAChemistryManager::InitializeFile()
|
||||
|
||||
G4bool G4DNAChemistryManager::IsActivated()
|
||||
{
|
||||
return fgInstance ? fgInstance->IsChemistryActivated() : false;
|
||||
return fgInstance != nullptr ? fgInstance->IsChemistryActivated() : false;
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
@@ -545,7 +533,7 @@ void G4DNAChemistryManager::SetChemistryActivation(G4bool flag)
|
||||
void G4DNAChemistryManager::WriteInto(const G4String& output,
|
||||
std::ios_base::openmode mode)
|
||||
{
|
||||
if (fVerbose)
|
||||
if (fVerbose != 0)
|
||||
{
|
||||
G4cout << "G4DNAChemistryManager: Write chemical stage into "
|
||||
<< output.data() << G4endl;
|
||||
@@ -553,7 +541,7 @@ void G4DNAChemistryManager::WriteInto(const G4String& output,
|
||||
|
||||
if (!fpThreadData->fpPhysChemIO)
|
||||
{
|
||||
fpThreadData->fpPhysChemIO.reset(new G4PhysChemIO::FormattedText());
|
||||
fpThreadData->fpPhysChemIO = std::make_unique<G4PhysChemIO::FormattedText>();
|
||||
}
|
||||
|
||||
fpThreadData->fpPhysChemIO->WriteInto(output, mode);
|
||||
@@ -586,7 +574,7 @@ G4DNAWaterExcitationStructure* G4DNAChemistryManager::GetExcitationLevel()
|
||||
{
|
||||
if (!fpExcitationLevel)
|
||||
{
|
||||
fpExcitationLevel.reset(new G4DNAWaterExcitationStructure);
|
||||
fpExcitationLevel = std::make_unique<G4DNAWaterExcitationStructure>();
|
||||
}
|
||||
return fpExcitationLevel.get();
|
||||
}
|
||||
@@ -597,7 +585,7 @@ G4DNAWaterIonisationStructure* G4DNAChemistryManager::GetIonisationLevel()
|
||||
{
|
||||
if (!fpIonisationLevel)
|
||||
{
|
||||
fpIonisationLevel.reset(new G4DNAWaterIonisationStructure);
|
||||
fpIonisationLevel = std::make_unique<G4DNAWaterIonisationStructure>();
|
||||
}
|
||||
return fpIonisationLevel.get();
|
||||
}
|
||||
@@ -633,7 +621,7 @@ void G4DNAChemistryManager::CreateWaterMolecule(ElectronicModification modificat
|
||||
|
||||
if (fActiveChemistry)
|
||||
{
|
||||
G4Molecule* pH2OMolecule = new G4Molecule(G4H2O::Definition());
|
||||
auto pH2OMolecule = new G4Molecule(G4H2O::Definition());
|
||||
|
||||
switch (modification)
|
||||
{
|
||||
@@ -693,9 +681,9 @@ void G4DNAChemistryManager::CreateSolvatedElectron(const G4Track* pIncomingTrack
|
||||
}
|
||||
}
|
||||
|
||||
PushMolecule(std::unique_ptr<G4Molecule>(new G4Molecule(G4Electron_aq::Definition())),
|
||||
PushMolecule(std::make_unique<G4Molecule>(G4Electron_aq::Definition()),
|
||||
picosecond + delayedTime,
|
||||
pFinalPosition ? *pFinalPosition : pIncomingTrack->GetPosition(),
|
||||
pFinalPosition != nullptr ? *pFinalPosition : pIncomingTrack->GetPosition(),
|
||||
pIncomingTrack->GetTrackID());
|
||||
}
|
||||
}
|
||||
|
||||
@@ -76,7 +76,7 @@ G4DNACrossSectionDataSet::~G4DNACrossSectionDataSet()
|
||||
{
|
||||
CleanUpComponents();
|
||||
|
||||
if (algorithm)
|
||||
|
||||
delete algorithm;
|
||||
}
|
||||
|
||||
@@ -100,7 +100,7 @@ G4bool G4DNACrossSectionDataSet::LoadData(const G4String & argFileName)
|
||||
std::vector<G4DataVector *> columns;
|
||||
std::vector<G4DataVector *> log_columns;
|
||||
|
||||
std::stringstream *stream(new std::stringstream);
|
||||
auto stream(new std::stringstream);
|
||||
char c;
|
||||
G4bool comment(false);
|
||||
G4bool space(true);
|
||||
@@ -216,10 +216,10 @@ G4bool G4DNACrossSectionDataSet::LoadData(const G4String & argFileName)
|
||||
|
||||
std::size_t j(0);
|
||||
|
||||
G4DataVector *argEnergies=new G4DataVector;
|
||||
G4DataVector *argData=new G4DataVector;
|
||||
G4DataVector *argLogEnergies=new G4DataVector;
|
||||
G4DataVector *argLogData=new G4DataVector;
|
||||
auto argEnergies=new G4DataVector;
|
||||
auto argData=new G4DataVector;
|
||||
auto argLogEnergies=new G4DataVector;
|
||||
auto argLogData=new G4DataVector;
|
||||
|
||||
while(j<maxJ)
|
||||
{
|
||||
@@ -266,7 +266,7 @@ G4bool G4DNACrossSectionDataSet::LoadNonLogData(const G4String & argFileName)
|
||||
|
||||
std::vector<G4DataVector *> columns;
|
||||
|
||||
std::stringstream *stream(new std::stringstream);
|
||||
auto stream(new std::stringstream);
|
||||
char c;
|
||||
G4bool comment(false);
|
||||
G4bool space(true);
|
||||
@@ -366,8 +366,8 @@ G4bool G4DNACrossSectionDataSet::LoadNonLogData(const G4String & argFileName)
|
||||
|
||||
std::size_t j(0);
|
||||
|
||||
G4DataVector *argEnergies=new G4DataVector;
|
||||
G4DataVector *argData=new G4DataVector;
|
||||
auto argEnergies=new G4DataVector;
|
||||
auto argData=new G4DataVector;
|
||||
|
||||
while(j<maxJ)
|
||||
{
|
||||
@@ -417,9 +417,9 @@ G4bool G4DNACrossSectionDataSet::SaveData(const G4String & argFileName) const
|
||||
return false;
|
||||
}
|
||||
|
||||
G4DataVector::const_iterator iEnergies(GetComponent(0)->GetEnergies(0).begin());
|
||||
G4DataVector::const_iterator iEnergiesEnd(GetComponent(0)->GetEnergies(0).end());
|
||||
G4DataVector::const_iterator * iData(new G4DataVector::const_iterator[n]);
|
||||
auto iEnergies(GetComponent(0)->GetEnergies(0).begin());
|
||||
auto iEnergiesEnd(GetComponent(0)->GetEnergies(0).end());
|
||||
auto iData(new G4DataVector::const_iterator[n]);
|
||||
|
||||
std::size_t k(n);
|
||||
|
||||
@@ -464,7 +464,7 @@ G4bool G4DNACrossSectionDataSet::SaveData(const G4String & argFileName) const
|
||||
G4String G4DNACrossSectionDataSet::FullFileName(const G4String& argFileName) const
|
||||
{
|
||||
const char* path = G4FindDataDir("G4LEDATA");
|
||||
if (!path)
|
||||
if (path == nullptr)
|
||||
{
|
||||
G4Exception("G4DNACrossSectionDataSet::FullFileName","em0006",
|
||||
FatalException,"G4LEDATA environment variable not set.");
|
||||
@@ -485,8 +485,8 @@ G4double G4DNACrossSectionDataSet::FindValue(G4double argEnergy, G4int /* argCom
|
||||
// Returns the sum over the shells corresponding to e
|
||||
G4double value = 0.;
|
||||
|
||||
std::vector<G4VEMDataSet *>::const_iterator i(components.begin());
|
||||
std::vector<G4VEMDataSet *>::const_iterator end(components.end());
|
||||
auto i(components.begin());
|
||||
auto end(components.end());
|
||||
|
||||
while (i!=end)
|
||||
{
|
||||
@@ -498,9 +498,9 @@ G4double G4DNACrossSectionDataSet::FindValue(G4double argEnergy, G4int /* argCom
|
||||
}
|
||||
|
||||
|
||||
void G4DNACrossSectionDataSet::PrintData(void) const
|
||||
void G4DNACrossSectionDataSet::PrintData() const
|
||||
{
|
||||
const G4int n = (G4int)NumberOfComponents();
|
||||
const auto n = (G4int)NumberOfComponents();
|
||||
|
||||
G4cout << "The data set has " << n << " components" << G4endl;
|
||||
G4cout << G4endl;
|
||||
@@ -522,7 +522,7 @@ void G4DNACrossSectionDataSet::SetEnergiesData(G4DataVector* argEnergies,
|
||||
{
|
||||
G4VEMDataSet * component(components[argComponentId]);
|
||||
|
||||
if (component)
|
||||
if (component != nullptr)
|
||||
{
|
||||
component->SetEnergiesData(argEnergies, argData, 0);
|
||||
return;
|
||||
@@ -545,7 +545,7 @@ void G4DNACrossSectionDataSet::SetLogEnergiesData(G4DataVector* argEnergies,
|
||||
{
|
||||
G4VEMDataSet * component(components[argComponentId]);
|
||||
|
||||
if (component)
|
||||
if (component != nullptr)
|
||||
{
|
||||
component->SetLogEnergiesData(argEnergies, argData, argLogEnergies, argLogData, 0);
|
||||
return;
|
||||
@@ -564,7 +564,7 @@ void G4DNACrossSectionDataSet::CleanUpComponents()
|
||||
{
|
||||
while (!components.empty())
|
||||
{
|
||||
if (components.back()) delete components.back();
|
||||
if (components.back() != nullptr) delete components.back();
|
||||
components.pop_back();
|
||||
}
|
||||
}
|
||||
|
||||
@@ -33,7 +33,7 @@ G4DNAIndirectHit::G4DNAIndirectHit(const G4String& baseName,
|
||||
const G4Molecule* molecule,
|
||||
const G4ThreeVector& position,
|
||||
G4double time) :
|
||||
G4VDNAHit(), fpMolecule(molecule)
|
||||
fpMolecule(molecule)
|
||||
{
|
||||
fBaseName = baseName;
|
||||
fPosition = position;
|
||||
@@ -42,7 +42,7 @@ G4DNAIndirectHit::G4DNAIndirectHit(const G4String& baseName,
|
||||
|
||||
G4DNAIndirectHit::~G4DNAIndirectHit()
|
||||
{
|
||||
if (fpMolecule != nullptr) delete fpMolecule;
|
||||
delete fpMolecule;
|
||||
fpMolecule = nullptr;
|
||||
}
|
||||
|
||||
@@ -69,25 +69,25 @@ G4DNADamage::G4DNADamage()
|
||||
|
||||
G4DNADamage::~G4DNADamage()
|
||||
{
|
||||
for (G4int i = 0; i < (G4int) fIndirectHits.size(); ++i)
|
||||
for (auto & fIndirectHit : fIndirectHits)
|
||||
{
|
||||
if (fIndirectHits[i]) delete fIndirectHits[i];
|
||||
delete fIndirectHit;
|
||||
}
|
||||
fIndirectHits.clear();
|
||||
}
|
||||
|
||||
void G4DNADamage::DeleteInstance()
|
||||
{
|
||||
if (fpInstance) delete fpInstance;
|
||||
delete fpInstance;
|
||||
fpInstance = nullptr;
|
||||
}
|
||||
|
||||
void G4DNADamage::Reset()
|
||||
{
|
||||
fNIndirectDamage = 0;
|
||||
for (G4int i = 0; i < (G4int) fIndirectHits.size(); ++i)
|
||||
for (auto & fIndirectHit : fIndirectHits)
|
||||
{
|
||||
if (fIndirectHits[i]) delete fIndirectHits[i];
|
||||
delete fIndirectHit;
|
||||
}
|
||||
fIndirectHits.clear();
|
||||
}
|
||||
|
||||
+2
-2
@@ -38,7 +38,7 @@
|
||||
|
||||
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
|
||||
|
||||
G4DNAEmfietzoglouWaterExcitationStructure::G4DNAEmfietzoglouWaterExcitationStructure(): nLevels(5)
|
||||
G4DNAEmfietzoglouWaterExcitationStructure::G4DNAEmfietzoglouWaterExcitationStructure()
|
||||
{
|
||||
energyConstant.push_back(8.22*eV);
|
||||
energyConstant.push_back(10.00*eV);
|
||||
@@ -52,7 +52,7 @@ G4DNAEmfietzoglouWaterExcitationStructure::G4DNAEmfietzoglouWaterExcitationStruc
|
||||
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
|
||||
|
||||
G4DNAEmfietzoglouWaterExcitationStructure::~G4DNAEmfietzoglouWaterExcitationStructure()
|
||||
{ }
|
||||
= default;
|
||||
|
||||
G4double G4DNAEmfietzoglouWaterExcitationStructure::ExcitationEnergy(G4int level)
|
||||
{
|
||||
|
||||
+2
-2
@@ -38,7 +38,7 @@
|
||||
|
||||
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
|
||||
|
||||
G4DNAEmfietzoglouWaterIonisationStructure::G4DNAEmfietzoglouWaterIonisationStructure(): nLevels(5)
|
||||
G4DNAEmfietzoglouWaterIonisationStructure::G4DNAEmfietzoglouWaterIonisationStructure()
|
||||
{
|
||||
energyConstant.push_back(10.*eV);
|
||||
energyConstant.push_back(13.*eV);
|
||||
@@ -52,7 +52,7 @@ G4DNAEmfietzoglouWaterIonisationStructure::G4DNAEmfietzoglouWaterIonisationStruc
|
||||
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
|
||||
|
||||
G4DNAEmfietzoglouWaterIonisationStructure::~G4DNAEmfietzoglouWaterIonisationStructure()
|
||||
{ }
|
||||
= default;
|
||||
|
||||
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
|
||||
|
||||
|
||||
@@ -32,9 +32,9 @@
|
||||
|
||||
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
|
||||
|
||||
G4DNAGenericIonsManager * G4DNAGenericIonsManager :: Instance(void)
|
||||
G4DNAGenericIonsManager * G4DNAGenericIonsManager :: Instance()
|
||||
{
|
||||
if (!theInstance)
|
||||
if (theInstance == nullptr)
|
||||
theInstance=new G4DNAGenericIonsManager;
|
||||
|
||||
return theInstance;
|
||||
@@ -44,10 +44,10 @@ G4DNAGenericIonsManager * G4DNAGenericIonsManager :: Instance(void)
|
||||
|
||||
G4ParticleDefinition * G4DNAGenericIonsManager :: GetIon(const G4String & name)
|
||||
{
|
||||
IonsMap::const_iterator i(map.find(name));
|
||||
auto i = map.find(name);
|
||||
|
||||
if (i==map.end())
|
||||
return 0;
|
||||
return nullptr;
|
||||
|
||||
return i->second;
|
||||
}
|
||||
@@ -81,7 +81,7 @@ G4DNAGenericIonsManager :: G4DNAGenericIonsManager()
|
||||
0, +1, 0,
|
||||
0, 0, 0,
|
||||
"DNAion", +26, +56, 0,
|
||||
true, -1.0, 0,
|
||||
true, -1.0, nullptr,
|
||||
false, "", 0,
|
||||
0.0);
|
||||
|
||||
@@ -90,7 +90,7 @@ G4DNAGenericIonsManager :: G4DNAGenericIonsManager()
|
||||
0, +1, 0,
|
||||
0, 0, 0,
|
||||
"DNAion", +14, +28, 0,
|
||||
true, -1.0, 0,
|
||||
true, -1.0, nullptr,
|
||||
false, "", 0,
|
||||
0.0);
|
||||
|
||||
@@ -101,7 +101,7 @@ G4DNAGenericIonsManager :: G4DNAGenericIonsManager()
|
||||
0, +1, 0,
|
||||
0, 0, 0,
|
||||
"DNAion", +8, +16, 0,
|
||||
true, -1.0, 0,
|
||||
true, -1.0, nullptr,
|
||||
false, "", 0,
|
||||
0.0);
|
||||
|
||||
@@ -111,7 +111,7 @@ G4DNAGenericIonsManager :: G4DNAGenericIonsManager()
|
||||
0, +1, 0,
|
||||
0, 0, 0,
|
||||
"DNAion", +7, +14, 0,
|
||||
true, -1.0, 0,
|
||||
true, -1.0, nullptr,
|
||||
false, "", 0,
|
||||
0.0);
|
||||
|
||||
@@ -120,7 +120,7 @@ G4DNAGenericIonsManager :: G4DNAGenericIonsManager()
|
||||
0, +1, 0,
|
||||
0, 0, 0,
|
||||
"DNAion", +6, +12, 0,
|
||||
true, -1.0, 0,
|
||||
true, -1.0, nullptr,
|
||||
false, "", 0,
|
||||
0.0);
|
||||
|
||||
@@ -129,7 +129,7 @@ G4DNAGenericIonsManager :: G4DNAGenericIonsManager()
|
||||
0, +1, 0,
|
||||
0, 0, 0,
|
||||
"DNAion", +2, +4, 0,
|
||||
true, -1.0, 0,
|
||||
true, -1.0, nullptr,
|
||||
false, "", 0,
|
||||
0.0);
|
||||
|
||||
@@ -137,28 +137,28 @@ G4DNAGenericIonsManager :: G4DNAGenericIonsManager()
|
||||
1, +1, 0,
|
||||
0, 0, 0,
|
||||
"DNAion", +1, +4, 0,
|
||||
true, -1.0, 0, false,
|
||||
true, -1.0, nullptr, false,
|
||||
"", 0, 0.0);
|
||||
|
||||
hydrogen= new G4DNAIons("hydrogen", 0.9382723*GeV, 0.0*MeV, +0.0*eplus,
|
||||
0, +1, 0,
|
||||
0, 0, 0,
|
||||
"DNAion", +1, +1, 0,
|
||||
true, -1.0, 0, false,
|
||||
true, -1.0, nullptr, false,
|
||||
"", 0, 0.0);
|
||||
|
||||
positronium1s= new G4DNAIons("Ps-1s", 2*electron_mass_c2, 0.0*MeV, +0.0*eplus,
|
||||
0, 0, 0,
|
||||
0, 0, 0,
|
||||
"DNAion", 0, 0, 0,
|
||||
true, -1.0, 0, false,
|
||||
true, -1.0, nullptr, false,
|
||||
"", 0, 0.0);
|
||||
|
||||
positronium2s= new G4DNAIons("Ps-2s", 2*electron_mass_c2, 0.0*MeV, +0.0*eplus,
|
||||
0, 0, 0,
|
||||
0, 0, 0,
|
||||
"DNAion", 0, 0, 0,
|
||||
true, -1.0, 0, false,
|
||||
true, -1.0, nullptr, false,
|
||||
"", 0, 0.0);
|
||||
|
||||
|
||||
@@ -179,5 +179,5 @@ G4DNAGenericIonsManager :: G4DNAGenericIonsManager()
|
||||
|
||||
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
|
||||
|
||||
G4DNAGenericIonsManager * G4DNAGenericIonsManager::theInstance(0);
|
||||
G4DNAGenericIonsManager * G4DNAGenericIonsManager::theInstance(nullptr);
|
||||
|
||||
|
||||
@@ -73,8 +73,7 @@ G4DNAIons::G4DNAIons(
|
||||
//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
|
||||
|
||||
G4DNAIons::~G4DNAIons()
|
||||
{
|
||||
}
|
||||
= default;
|
||||
|
||||
|
||||
|
||||
|
||||
@@ -45,11 +45,9 @@ G4DNAMesh::Voxel& G4DNAMesh::GetVoxel(const Index& key)
|
||||
fIndexMap[key] = G4int(fVoxelVector.size() - 1);
|
||||
return voxel;
|
||||
}
|
||||
else
|
||||
{
|
||||
auto index = fIndexMap[key];
|
||||
return fVoxelVector[index];
|
||||
}
|
||||
|
||||
auto index = fIndexMap[key];
|
||||
return fVoxelVector[index];
|
||||
}
|
||||
|
||||
G4DNAMesh::G4DNAMesh(const G4DNABoundingBox& boundingBox, G4int pixel)
|
||||
@@ -156,27 +154,27 @@ G4DNAMesh::FindNeighboringVoxels(const Index& index) const
|
||||
|
||||
if(index.x - 1 >= 0)
|
||||
{
|
||||
neighbors.push_back(Index(index.x - 1, index.y, index.z));
|
||||
neighbors.emplace_back(index.x - 1, index.y, index.z);
|
||||
}
|
||||
if(index.y - 1 >= 0)
|
||||
{
|
||||
neighbors.push_back(Index(index.x, index.y - 1, index.z));
|
||||
neighbors.emplace_back(index.x, index.y - 1, index.z);
|
||||
}
|
||||
if(index.z - 1 >= 0)
|
||||
{
|
||||
neighbors.push_back(Index(index.x, index.y, index.z - 1));
|
||||
neighbors.emplace_back(index.x, index.y, index.z - 1);
|
||||
}
|
||||
if(index.x + 1 < xMax)
|
||||
{
|
||||
neighbors.push_back(Index(index.x + 1, index.y, index.z));
|
||||
neighbors.emplace_back(index.x + 1, index.y, index.z);
|
||||
}
|
||||
if(index.y + 1 < yMax)
|
||||
{
|
||||
neighbors.push_back(Index(index.x, index.y + 1, index.z));
|
||||
neighbors.emplace_back(index.x, index.y + 1, index.z);
|
||||
}
|
||||
if(index.z + 1 < zMax)
|
||||
{
|
||||
neighbors.push_back(Index(index.x, index.y, index.z + 1));
|
||||
neighbors.emplace_back(index.x, index.y, index.z + 1);
|
||||
}
|
||||
|
||||
return neighbors;
|
||||
|
||||
@@ -27,15 +27,15 @@
|
||||
// Author: Mathieu Karamitros
|
||||
//
|
||||
|
||||
#include <utility>
|
||||
|
||||
#include "G4DNAMolecularMaterial.hh"
|
||||
|
||||
#include "G4AutoLock.hh"
|
||||
#include "G4Material.hh"
|
||||
#include "G4MoleculeTable.hh"
|
||||
#include "G4StateManager.hh"
|
||||
#include "G4Threading.hh"
|
||||
#include "G4AutoLock.hh"
|
||||
#include "G4StateManager.hh"
|
||||
#include "G4MoleculeTable.hh"
|
||||
|
||||
#include <utility>
|
||||
|
||||
using namespace std;
|
||||
|
||||
@@ -58,16 +58,16 @@ bool CompareMaterial::operator()(const G4Material* mat1,
|
||||
const G4Material* baseMat1 = mat1->GetBaseMaterial();
|
||||
const G4Material* baseMat2 = mat2->GetBaseMaterial();
|
||||
|
||||
if (((baseMat1 != nullptr) || (baseMat2 != nullptr)) == false){
|
||||
if ((baseMat1 == nullptr) && (baseMat2 == nullptr)){
|
||||
// None of the materials derives from a base material
|
||||
return mat1 < mat2;
|
||||
}
|
||||
else if ((baseMat1 != nullptr) && (baseMat2 != nullptr)){
|
||||
if ((baseMat1 != nullptr) && (baseMat2 != nullptr)){
|
||||
// Both materials derive from a base material
|
||||
return baseMat1 < baseMat2;
|
||||
}
|
||||
|
||||
else if ((baseMat1 != nullptr) && (baseMat2 == nullptr)){
|
||||
if ((baseMat1 != nullptr) && (baseMat2 == nullptr)){
|
||||
// Only the material 1 derives from a base material
|
||||
return baseMat1 < mat2;
|
||||
}
|
||||
@@ -79,7 +79,7 @@ bool CompareMaterial::operator()(const G4Material* mat1,
|
||||
|
||||
G4DNAMolecularMaterial* G4DNAMolecularMaterial::Instance()
|
||||
{
|
||||
if (!fInstance) fInstance = new G4DNAMolecularMaterial();
|
||||
if (fInstance == nullptr) fInstance = new G4DNAMolecularMaterial();
|
||||
return fInstance;
|
||||
}
|
||||
|
||||
@@ -136,8 +136,7 @@ void G4DNAMolecularMaterial::Clear()
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
G4DNAMolecularMaterial::G4DNAMolecularMaterial() :
|
||||
G4VStateDependent()
|
||||
G4DNAMolecularMaterial::G4DNAMolecularMaterial()
|
||||
{
|
||||
Create();
|
||||
}
|
||||
@@ -155,25 +154,6 @@ G4bool G4DNAMolecularMaterial::Notify(G4ApplicationState requestedState)
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
G4DNAMolecularMaterial::G4DNAMolecularMaterial(
|
||||
const G4DNAMolecularMaterial& /*rhs*/) :
|
||||
G4VStateDependent()
|
||||
{
|
||||
Create();
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
G4DNAMolecularMaterial&
|
||||
G4DNAMolecularMaterial::operator=(const G4DNAMolecularMaterial& rhs)
|
||||
{
|
||||
if (this == &rhs) return *this;
|
||||
Create();
|
||||
return *this;
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
G4DNAMolecularMaterial::~G4DNAMolecularMaterial()
|
||||
{
|
||||
Clear();
|
||||
@@ -216,7 +196,7 @@ void G4DNAMolecularMaterial::Initialize()
|
||||
|
||||
void G4DNAMolecularMaterial::InitializeDensity()
|
||||
{
|
||||
if (fpCompFractionTable){
|
||||
if (fpCompFractionTable != nullptr){
|
||||
const G4MaterialTable* materialTable = G4Material::GetMaterialTable();
|
||||
fpCompDensityTable = new vector<ComponentMap>(
|
||||
G4Material::GetMaterialTable()->size());
|
||||
@@ -233,10 +213,9 @@ void G4DNAMolecularMaterial::InitializeDensity()
|
||||
|
||||
parentDensity = parentMat->GetDensity();
|
||||
|
||||
for (auto it = massFractionComp.cbegin();
|
||||
it != massFractionComp.cend(); ++it){
|
||||
compMat = it->first;
|
||||
massFraction = it->second;
|
||||
for (const auto& it : massFractionComp){
|
||||
compMat = it.first;
|
||||
massFraction = it.second;
|
||||
densityComp[compMat] = massFraction * parentDensity;
|
||||
compMat = nullptr;
|
||||
massFraction = -1;
|
||||
@@ -257,7 +236,7 @@ void G4DNAMolecularMaterial::InitializeDensity()
|
||||
|
||||
void G4DNAMolecularMaterial::InitializeNumMolPerVol()
|
||||
{
|
||||
if (fpCompDensityTable){
|
||||
if (fpCompDensityTable != nullptr){
|
||||
fpCompNumMolPerVolTable = new vector<ComponentMap>(fNMaterials);
|
||||
|
||||
const G4Material* compMat(nullptr);
|
||||
@@ -267,9 +246,8 @@ void G4DNAMolecularMaterial::InitializeNumMolPerVol()
|
||||
ComponentMap& densityComp = (*fpCompDensityTable)[i];
|
||||
ComponentMap& numMolPerVol = (*fpCompNumMolPerVolTable)[i];
|
||||
|
||||
for (auto it = massFractionComp.cbegin();
|
||||
it != massFractionComp.cend(); ++it){
|
||||
compMat = it->first;
|
||||
for (auto& it : massFractionComp){
|
||||
compMat = it.first;
|
||||
numMolPerVol[compMat] = densityComp[compMat]
|
||||
/ compMat->GetMassOfMolecule();
|
||||
compMat = nullptr;
|
||||
@@ -348,7 +326,7 @@ const std::vector<G4double>*
|
||||
G4DNAMolecularMaterial::
|
||||
GetDensityTableFor(const G4Material* lookForMaterial) const
|
||||
{
|
||||
if (!fpCompDensityTable){
|
||||
if (fpCompDensityTable == nullptr){
|
||||
if (fIsInitialized){
|
||||
G4ExceptionDescription exceptionDescription;
|
||||
exceptionDescription
|
||||
@@ -383,7 +361,7 @@ GetDensityTableFor(const G4Material* lookForMaterial) const
|
||||
|
||||
const G4MaterialTable* materialTable = G4Material::GetMaterialTable();
|
||||
|
||||
std::vector<G4double>* output = new std::vector<G4double>(materialTable->size());
|
||||
auto output = new std::vector<G4double>(materialTable->size());
|
||||
|
||||
ComponentMap::const_iterator it;
|
||||
|
||||
@@ -420,7 +398,7 @@ const std::vector<G4double>* G4DNAMolecularMaterial::GetNumMolPerVolTableFor(
|
||||
{
|
||||
if(lookForMaterial==nullptr) return nullptr;
|
||||
|
||||
if (!fpCompNumMolPerVolTable){
|
||||
if (fpCompNumMolPerVolTable == nullptr){
|
||||
if (fIsInitialized){
|
||||
G4ExceptionDescription exceptionDescription;
|
||||
exceptionDescription
|
||||
@@ -454,7 +432,7 @@ const std::vector<G4double>* G4DNAMolecularMaterial::GetNumMolPerVolTableFor(
|
||||
|
||||
const G4MaterialTable* materialTable = G4Material::GetMaterialTable();
|
||||
|
||||
std::vector<G4double>* output = new std::vector<G4double>(materialTable->size());
|
||||
auto output = new std::vector<G4double>(materialTable->size());
|
||||
|
||||
ComponentMap::const_iterator it;
|
||||
|
||||
@@ -522,7 +500,7 @@ G4MolecularConfiguration*
|
||||
G4DNAMolecularMaterial::
|
||||
GetMolecularConfiguration(const G4Material* material) const
|
||||
{
|
||||
G4int material_id = (G4int)material->GetIndex();
|
||||
auto material_id = (G4int)material->GetIndex();
|
||||
auto it = fMaterialToMolecularConf.find(material_id);
|
||||
if(it == fMaterialToMolecularConf.cend()) return nullptr;
|
||||
return it->second;
|
||||
@@ -536,7 +514,7 @@ SetMolecularConfiguration(const G4Material* material,
|
||||
G4MolecularConfiguration* molConf)
|
||||
{
|
||||
assert(material != nullptr);
|
||||
G4int material_id = (G4int)material->GetIndex();
|
||||
auto material_id = (G4int)material->GetIndex();
|
||||
fMaterialToMolecularConf[material_id] = molConf;
|
||||
}
|
||||
|
||||
@@ -547,7 +525,7 @@ G4DNAMolecularMaterial::SetMolecularConfiguration(const G4Material* material,
|
||||
const G4String& molUserID)
|
||||
{
|
||||
assert(material != nullptr);
|
||||
G4int material_id = (G4int)material->GetIndex();
|
||||
auto material_id = (G4int)material->GetIndex();
|
||||
fMaterialToMolecularConf[material_id] =
|
||||
G4MoleculeTable::Instance()->GetConfiguration(molUserID, true);
|
||||
}
|
||||
|
||||
@@ -348,7 +348,7 @@ double G4DNAMolecularReactionData::ScaledParameterization(double temp_K,
|
||||
|
||||
G4DNAMolecularReactionTable* G4DNAMolecularReactionTable::GetReactionTable()
|
||||
{
|
||||
if (!fpInstance)
|
||||
if (fpInstance == nullptr)
|
||||
{
|
||||
fpInstance = new G4DNAMolecularReactionTable();
|
||||
}
|
||||
@@ -359,7 +359,7 @@ G4DNAMolecularReactionTable* G4DNAMolecularReactionTable::GetReactionTable()
|
||||
|
||||
G4DNAMolecularReactionTable* G4DNAMolecularReactionTable::Instance()
|
||||
{
|
||||
if (!fpInstance)
|
||||
if (fpInstance == nullptr)
|
||||
{
|
||||
fpInstance = new G4DNAMolecularReactionTable();
|
||||
}
|
||||
@@ -370,20 +370,18 @@ G4DNAMolecularReactionTable* G4DNAMolecularReactionTable::Instance()
|
||||
|
||||
void G4DNAMolecularReactionTable::DeleteInstance()
|
||||
{
|
||||
if (fpInstance)
|
||||
{
|
||||
|
||||
|
||||
delete fpInstance;
|
||||
}
|
||||
|
||||
fpInstance = nullptr;
|
||||
}
|
||||
|
||||
//_____________________________________________________________________________________
|
||||
|
||||
G4DNAMolecularReactionTable::G4DNAMolecularReactionTable()
|
||||
: G4ITReactionTable()
|
||||
, fVerbose(false)
|
||||
, fGeometry(nullptr)
|
||||
, fpMessenger(new G4ReactionTableMessenger(this))
|
||||
:
|
||||
fpMessenger(new G4ReactionTableMessenger(this))
|
||||
{
|
||||
}
|
||||
|
||||
@@ -427,7 +425,7 @@ void G4DNAMolecularReactionTable::PrintTable(G4VDNAReactionModel* pReactionModel
|
||||
|
||||
G4IosFlagsSaver iosfs(G4cout);
|
||||
|
||||
if (pReactionModel && !(pReactionModel->GetReactionTable()))
|
||||
if ((pReactionModel != nullptr) && ((pReactionModel->GetReactionTable()) == nullptr))
|
||||
{
|
||||
pReactionModel->SetReactionTable(this);
|
||||
}
|
||||
@@ -441,20 +439,20 @@ void G4DNAMolecularReactionTable::PrintTable(G4VDNAReactionModel* pReactionModel
|
||||
|
||||
std::size_t nbPrintable = fReactantsMV.size() * fReactantsMV.size();
|
||||
|
||||
G4String* outputReaction = new G4String[nbPrintable];
|
||||
G4String* outputReactionRate = new G4String[nbPrintable];
|
||||
G4String* outputRange = new G4String[nbPrintable];
|
||||
auto outputReaction = new G4String[nbPrintable];
|
||||
auto outputReactionRate = new G4String[nbPrintable];
|
||||
auto outputRange = new G4String[nbPrintable];
|
||||
G4int n = 0;
|
||||
|
||||
for (itReactives = fReactantsMV.begin(); itReactives != fReactantsMV.end();
|
||||
++itReactives)
|
||||
{
|
||||
Reactant* moleculeA = (Reactant*)itReactives->first;
|
||||
auto moleculeA = (Reactant*)itReactives->first;
|
||||
const vector<Reactant*>* reactivesVector = CanReactWith(moleculeA);
|
||||
|
||||
if (pReactionModel) pReactionModel->InitialiseToPrint(moleculeA);
|
||||
if (pReactionModel != nullptr) pReactionModel->InitialiseToPrint(moleculeA);
|
||||
|
||||
G4int nbReactants = (G4int)fReactantsMV[itReactives->first].size();
|
||||
auto nbReactants = (G4int)fReactantsMV[itReactives->first].size();
|
||||
|
||||
for (G4int iReact = 0; iReact < nbReactants; iReact++)
|
||||
{
|
||||
@@ -470,7 +468,7 @@ void G4DNAMolecularReactionTable::PrintTable(G4VDNAReactionModel* pReactionModel
|
||||
|
||||
G4int nbProducts = reactionData->GetNbProducts();
|
||||
|
||||
if (nbProducts)
|
||||
if (nbProducts != 0)
|
||||
{
|
||||
outputReaction[n] += " -> " + reactionData->GetProduct(0)->GetName();
|
||||
|
||||
@@ -492,7 +490,7 @@ void G4DNAMolecularReactionTable::PrintTable(G4VDNAReactionModel* pReactionModel
|
||||
//-----------------------------------------------------------
|
||||
// Calculation of the Interaction Range
|
||||
G4double interactionRange = -1;
|
||||
if (pReactionModel) interactionRange =
|
||||
if (pReactionModel != nullptr) interactionRange =
|
||||
pReactionModel->GetReactionRadius(iReact);
|
||||
|
||||
if (interactionRange != -1)
|
||||
@@ -540,24 +538,24 @@ void G4DNAMolecularReactionTable::PrintTable(G4VDNAReactionModel* pReactionModel
|
||||
|
||||
G4String* title;
|
||||
|
||||
if (pReactionModel) title = new G4String[3];
|
||||
if (pReactionModel != nullptr) title = new G4String[3];
|
||||
else title = new G4String[2];
|
||||
|
||||
title[0] = "Reaction";
|
||||
title[1] = "Reaction Rate [dm3/(mol*s)]";
|
||||
|
||||
if (pReactionModel) title[2] =
|
||||
if (pReactionModel != nullptr) title[2] =
|
||||
"Interaction Range for chosen reaction model [nm]";
|
||||
|
||||
G4cout << setfill(' ') << setw(maxlengthOutputReaction) << left << title[0]
|
||||
<< setw(maxlengthOutputReactionRate) << left << title[1];
|
||||
|
||||
if (pReactionModel) G4cout << setw(2) << left << title[2];
|
||||
if (pReactionModel != nullptr) G4cout << setw(2) << left << title[2];
|
||||
|
||||
G4cout << G4endl;
|
||||
|
||||
G4cout.fill('-');
|
||||
if (pReactionModel) G4cout.width(
|
||||
if (pReactionModel != nullptr) G4cout.width(
|
||||
maxlengthOutputReaction + 2 + maxlengthOutputReactionRate + 2
|
||||
+ (G4int)title[2].length());
|
||||
else G4cout.width(maxlengthOutputReaction + 2 + maxlengthOutputReactionRate);
|
||||
@@ -570,12 +568,12 @@ void G4DNAMolecularReactionTable::PrintTable(G4VDNAReactionModel* pReactionModel
|
||||
<< setw(maxlengthOutputReactionRate) << left
|
||||
<< outputReactionRate[i];
|
||||
|
||||
if (pReactionModel) G4cout << setw(2) << left << outputRange[i];
|
||||
if (pReactionModel != nullptr) G4cout << setw(2) << left << outputRange[i];
|
||||
|
||||
G4cout << G4endl;
|
||||
|
||||
G4cout.fill('-');
|
||||
if (pReactionModel) G4cout.width(
|
||||
if (pReactionModel != nullptr) G4cout.width(
|
||||
maxlengthOutputReaction + 2 + maxlengthOutputReactionRate + 2
|
||||
+ (G4int)title[2].length());
|
||||
else G4cout.width(
|
||||
@@ -618,9 +616,11 @@ G4DNAMolecularReactionTable::GetReactionData(Reactant* pReactant1,
|
||||
->GetName();
|
||||
G4Exception("G4MolecularInteractionTable::GetReactionData", "",
|
||||
FatalErrorInArgument, errMsg);
|
||||
// Though the above is Fatal and will terminate program, put return in to quieten Coverity
|
||||
return nullptr;
|
||||
}
|
||||
|
||||
ReactionDataMap::mapped_type::const_iterator it2 = it1->second.find(pReactant2);
|
||||
auto it2 = it1->second.find(pReactant2);
|
||||
|
||||
if (it2 == it1->second.end())
|
||||
{
|
||||
@@ -660,7 +660,7 @@ G4DNAMolecularReactionTable::CanReactWith(Reactant* pMolecule) const
|
||||
G4String errMsg = "No reaction table was implemented";
|
||||
G4Exception("G4MolecularInteractionTable::CanReactWith", "",
|
||||
FatalErrorInArgument, errMsg);
|
||||
return 0;
|
||||
return nullptr;
|
||||
}
|
||||
|
||||
auto itReactivesMap = fReactantsMV.find(pMolecule);
|
||||
@@ -708,7 +708,7 @@ G4DNAMolecularReactionTable::GetReativesNData(const G4MolecularConfiguration* mo
|
||||
FatalErrorInArgument, errMsg);
|
||||
}
|
||||
|
||||
ReactionDataMap::const_iterator itReactivesMap = fReactionData.find(molecule);
|
||||
auto itReactivesMap = fReactionData.find(molecule);
|
||||
|
||||
if (itReactivesMap == fReactionData.end())
|
||||
{
|
||||
@@ -721,7 +721,7 @@ G4DNAMolecularReactionTable::GetReativesNData(const G4MolecularConfiguration* mo
|
||||
G4cout << "You are checking reactants for : " << molecule->GetName() << G4endl;
|
||||
G4cout << " the number of reactants is : " << itReactivesMap->second.size() << G4endl;
|
||||
|
||||
SpecificDataList::const_iterator itProductsVector = itReactivesMap->second.begin();
|
||||
auto itProductsVector = itReactivesMap->second.begin();
|
||||
|
||||
for (; itProductsVector != itReactivesMap->second.end(); itProductsVector++)
|
||||
{
|
||||
@@ -749,6 +749,8 @@ G4DNAMolecularReactionTable::GetReactionData(const G4MolecularConfiguration* mol
|
||||
G4String errMsg = "No reaction table was implemented for this molecule Definition : "
|
||||
+ molecule->GetName();
|
||||
G4Exception("G4MolecularInteractionTable::GetReactionData", "", FatalErrorInArgument, errMsg);
|
||||
// Though the above is Fatal and will terminate program, put return in to quieten Coverity
|
||||
return nullptr;
|
||||
}
|
||||
|
||||
return &(it->second);
|
||||
|
||||
@@ -234,19 +234,19 @@ size_t G4DNAPTBIonisationStructure::ReplaceMaterial(const size_t& materialID)
|
||||
if (fpBackbone_THF != nullptr && materialID == fpBackbone_THF->GetIndex()) {
|
||||
return fpTHF->GetIndex();
|
||||
}
|
||||
else if (fpBackbone_TMP != nullptr && materialID == fpBackbone_TMP->GetIndex()) {
|
||||
if (fpBackbone_TMP != nullptr && materialID == fpBackbone_TMP->GetIndex()) {
|
||||
return fpTMP->GetIndex();
|
||||
}
|
||||
else if (fpAdenine_PU != nullptr && materialID == fpAdenine_PU->GetIndex()) {
|
||||
if (fpAdenine_PU != nullptr && materialID == fpAdenine_PU->GetIndex()) {
|
||||
return fpPU->GetIndex();
|
||||
}
|
||||
else if (fpGuanine_PU != nullptr && materialID == fpGuanine_PU->GetIndex()) {
|
||||
if (fpGuanine_PU != nullptr && materialID == fpGuanine_PU->GetIndex()) {
|
||||
return fpPU->GetIndex();
|
||||
}
|
||||
else if (fpThymine_PY != nullptr && materialID == fpThymine_PY->GetIndex()) {
|
||||
if (fpThymine_PY != nullptr && materialID == fpThymine_PY->GetIndex()) {
|
||||
return fpPY->GetIndex();
|
||||
}
|
||||
else if (fpCytosine_PY != nullptr && materialID == fpCytosine_PY->GetIndex()) {
|
||||
if (fpCytosine_PY != nullptr && materialID == fpCytosine_PY->GetIndex()) {
|
||||
return fpPY->GetIndex();
|
||||
}
|
||||
return materialID;
|
||||
|
||||
@@ -24,30 +24,26 @@
|
||||
// ********************************************************************
|
||||
//
|
||||
//
|
||||
#include <memory>
|
||||
#include "G4DNAScavengerMaterial.hh"
|
||||
#include "G4StateManager.hh"
|
||||
#include "G4DNAMolecularMaterial.hh"
|
||||
#include "G4PhysicalConstants.hh"
|
||||
#include "G4MolecularConfiguration.hh"
|
||||
#include "G4SystemOfUnits.hh"
|
||||
|
||||
#include "G4DNABoundingBox.hh"
|
||||
#include "G4VChemistryWorld.hh"
|
||||
#include "G4DNAMolecularMaterial.hh"
|
||||
#include "G4MolecularConfiguration.hh"
|
||||
#include "G4PhysicalConstants.hh"
|
||||
#include "G4Scheduler.hh"
|
||||
#include "G4StateManager.hh"
|
||||
#include "G4SystemOfUnits.hh"
|
||||
#include "G4UnitsTable.hh"
|
||||
#include "G4MoleculeTable.hh"
|
||||
#include "G4VChemistryWorld.hh"
|
||||
|
||||
#include <memory>
|
||||
|
||||
using namespace std;
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
G4DNAScavengerMaterial::G4DNAScavengerMaterial(
|
||||
G4VChemistryWorld* pChemistryInfo)
|
||||
: G4VScavengerMaterial()
|
||||
, fpChemistryInfo(pChemistryInfo)
|
||||
, fIsInitialized(false)
|
||||
, fCounterAgainstTime(false)
|
||||
, fVerbose(0)
|
||||
G4DNAScavengerMaterial::G4DNAScavengerMaterial(G4VChemistryWorld* pChemistryInfo)
|
||||
: fpChemistryInfo(pChemistryInfo), fIsInitialized(false), fCounterAgainstTime(false), fVerbose(0)
|
||||
{
|
||||
Initialize();
|
||||
}
|
||||
@@ -56,87 +52,73 @@ G4DNAScavengerMaterial::G4DNAScavengerMaterial(
|
||||
|
||||
void G4DNAScavengerMaterial::Initialize()
|
||||
{
|
||||
if(fIsInitialized)
|
||||
{
|
||||
if (fIsInitialized) {
|
||||
return;
|
||||
}
|
||||
|
||||
if(fpChemistryInfo->size() == 0)
|
||||
{
|
||||
if (fpChemistryInfo->size() == 0) {
|
||||
G4cout << "G4DNAScavengerMaterial existed but empty" << G4endl;
|
||||
}
|
||||
Reset();
|
||||
fIsInitialized = true;
|
||||
}
|
||||
|
||||
G4double G4DNAScavengerMaterial::GetNumberMoleculePerVolumeUnitForMaterialConf(
|
||||
MolType matConf) const
|
||||
G4double
|
||||
G4DNAScavengerMaterial::GetNumberMoleculePerVolumeUnitForMaterialConf(MolType matConf) const
|
||||
{
|
||||
// no change these molecules
|
||||
if(G4MoleculeTable::Instance()->GetConfiguration("H2O") == matConf)
|
||||
{
|
||||
if (fH2O == matConf) {
|
||||
G4ExceptionDescription exceptionDescription;
|
||||
exceptionDescription << "matConf : "<<matConf->GetName();
|
||||
G4Exception("G4DNAScavengerMaterial::GetNumberMoleculePerVolumeUnitForMaterialConf", "G4DNAScavengerMaterial001",
|
||||
FatalErrorInArgument, exceptionDescription);
|
||||
exceptionDescription << "matConf : " << matConf->GetName();
|
||||
G4Exception("G4DNAScavengerMaterial::GetNumberMoleculePerVolumeUnitForMaterialConf",
|
||||
"G4DNAScavengerMaterial001", FatalErrorInArgument, exceptionDescription);
|
||||
}
|
||||
|
||||
auto iter = fScavengerTable.find(matConf);
|
||||
if(iter == fScavengerTable.end())
|
||||
{
|
||||
if (iter == fScavengerTable.end()) {
|
||||
return 0;
|
||||
}
|
||||
else
|
||||
{
|
||||
if(iter->second >= 1)
|
||||
{
|
||||
return (floor)(iter->second);
|
||||
}
|
||||
else
|
||||
{
|
||||
return 0;
|
||||
}
|
||||
|
||||
if (iter->second >= 1) {
|
||||
return (floor)(iter->second);
|
||||
}
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
void G4DNAScavengerMaterial::ReduceNumberMoleculePerVolumeUnitForMaterialConf(
|
||||
MolType matConf, G4double time)
|
||||
void G4DNAScavengerMaterial::ReduceNumberMoleculePerVolumeUnitForMaterialConf(MolType matConf,
|
||||
G4double time)
|
||||
{
|
||||
// no change these molecules
|
||||
if(G4MoleculeTable::Instance()->GetConfiguration("H2O") == matConf ||
|
||||
G4MoleculeTable::Instance()->GetConfiguration("H3Op(B)") ==
|
||||
matConf || // suppose that pH is not changed during simu
|
||||
G4MoleculeTable::Instance()->GetConfiguration("OHm(B)") == matConf)
|
||||
if (fH2O == matConf || fH3Op == matConf || // suppose that pH is not changed during simu
|
||||
fHOm == matConf)
|
||||
{
|
||||
// G4cout<<"moletype : "<<matConf->GetName()<<G4endl;
|
||||
// kobs is already counted these molecule concentrations
|
||||
return;
|
||||
}
|
||||
if(!find(matConf)) // matConf must greater than 0
|
||||
if (!find(matConf)) // matConf must greater than 0
|
||||
{
|
||||
return;
|
||||
}
|
||||
fScavengerTable[matConf]--;
|
||||
if(fScavengerTable[matConf] < 0) // projection
|
||||
if (fScavengerTable[matConf] < 0) // projection
|
||||
{
|
||||
assert(false);
|
||||
}
|
||||
|
||||
if(fCounterAgainstTime)
|
||||
{
|
||||
if (fCounterAgainstTime) {
|
||||
RemoveAMoleculeAtTime(matConf, time);
|
||||
}
|
||||
}
|
||||
|
||||
void G4DNAScavengerMaterial::AddNumberMoleculePerVolumeUnitForMaterialConf(
|
||||
MolType matConf, G4double time)
|
||||
void G4DNAScavengerMaterial::AddNumberMoleculePerVolumeUnitForMaterialConf(MolType matConf,
|
||||
G4double time)
|
||||
{
|
||||
// no change these molecules
|
||||
|
||||
if(G4MoleculeTable::Instance()->GetConfiguration("H2O") == matConf ||
|
||||
G4MoleculeTable::Instance()->GetConfiguration("H3Op(B)") ==
|
||||
matConf || // pH has no change
|
||||
G4MoleculeTable::Instance()->GetConfiguration("OHm(B)") == matConf)
|
||||
if (fH2O == matConf || fH3Op == matConf || // pH has no change
|
||||
G4MoleculeTable::Instance()->GetConfiguration("OHm(B)") == matConf)
|
||||
{
|
||||
// G4cout<<"moletype : "<<matConf->GetName()<<G4endl;
|
||||
// kobs is already counted these molecule concentrations
|
||||
@@ -144,14 +126,13 @@ void G4DNAScavengerMaterial::AddNumberMoleculePerVolumeUnitForMaterialConf(
|
||||
}
|
||||
|
||||
auto it = fScavengerTable.find(matConf);
|
||||
if(it == fScavengerTable.end()) // matConf must be in fScavengerTable
|
||||
if (it == fScavengerTable.end()) // matConf must be in fScavengerTable
|
||||
{
|
||||
return;
|
||||
}
|
||||
fScavengerTable[matConf]++;
|
||||
|
||||
if(fCounterAgainstTime)
|
||||
{
|
||||
if (fCounterAgainstTime) {
|
||||
AddAMoleculeAtTime(matConf, time);
|
||||
}
|
||||
}
|
||||
@@ -159,45 +140,36 @@ void G4DNAScavengerMaterial::AddNumberMoleculePerVolumeUnitForMaterialConf(
|
||||
void G4DNAScavengerMaterial::PrintInfo()
|
||||
{
|
||||
auto pConfinedBox = fpChemistryInfo->GetChemistryBoundary();
|
||||
auto iter = fpChemistryInfo->begin();
|
||||
G4cout << "**************************************************************"
|
||||
<< G4endl;
|
||||
for(; iter != fpChemistryInfo->end(); iter++)
|
||||
{
|
||||
auto iter = fpChemistryInfo->begin();
|
||||
G4cout << "**************************************************************" << G4endl;
|
||||
for (; iter != fpChemistryInfo->end(); iter++) {
|
||||
auto containedConf = iter->first;
|
||||
// auto concentration = iter->second;
|
||||
auto concentration =
|
||||
fScavengerTable[containedConf] / (Avogadro * pConfinedBox->Volume());
|
||||
auto concentration = fScavengerTable[containedConf] / (Avogadro * pConfinedBox->Volume());
|
||||
G4cout << "Scavenger:" << containedConf->GetName() << " : "
|
||||
<< concentration / 1.0e-6 /*mm3 to L*/ << " (M) with : "
|
||||
<< fScavengerTable[containedConf] << " (molecules)"
|
||||
<< "in: " << pConfinedBox->Volume() / (um * um * um) << " (um3)"
|
||||
<< G4endl;
|
||||
if(fScavengerTable[containedConf] < 1)
|
||||
{
|
||||
<< "in: " << pConfinedBox->Volume() / (um * um * um) << " (um3)" << G4endl;
|
||||
if (fScavengerTable[containedConf] < 1) {
|
||||
G4cout << "!!!!!!!!!!!!! this molecule has less one molecule for "
|
||||
"considered volume"
|
||||
<< G4endl;
|
||||
// assert(false);
|
||||
}
|
||||
if(fVerbose != 0)
|
||||
{
|
||||
if (fVerbose != 0) {
|
||||
Dump();
|
||||
}
|
||||
}
|
||||
G4cout << "**************************************************************"
|
||||
<< G4endl;
|
||||
G4cout << "**************************************************************" << G4endl;
|
||||
}
|
||||
|
||||
void G4DNAScavengerMaterial::Reset()
|
||||
{
|
||||
if(fpChemistryInfo == nullptr)
|
||||
{
|
||||
if (fpChemistryInfo == nullptr) {
|
||||
return;
|
||||
}
|
||||
|
||||
if(fpChemistryInfo->size() == 0)
|
||||
{
|
||||
if (fpChemistryInfo->size() == 0) {
|
||||
return;
|
||||
}
|
||||
|
||||
@@ -206,57 +178,48 @@ void G4DNAScavengerMaterial::Reset()
|
||||
fpLastSearch.reset(nullptr);
|
||||
|
||||
auto pConfinedBox = fpChemistryInfo->GetChemistryBoundary();
|
||||
auto iter = fpChemistryInfo->begin();
|
||||
for(; iter != fpChemistryInfo->end(); iter++)
|
||||
{
|
||||
auto iter = fpChemistryInfo->begin();
|
||||
for (; iter != fpChemistryInfo->end(); iter++) {
|
||||
auto containedConf = iter->first;
|
||||
auto concentration = iter->second;
|
||||
fScavengerTable[containedConf] =
|
||||
floor(Avogadro * concentration * pConfinedBox->Volume());
|
||||
fScavengerTable[containedConf] = floor(Avogadro * concentration * pConfinedBox->Volume());
|
||||
fCounterMap[containedConf][1 * picosecond] =
|
||||
floor(Avogadro * concentration * pConfinedBox->Volume());
|
||||
}
|
||||
if(fVerbose != 0){PrintInfo();}
|
||||
if (fVerbose != 0) {
|
||||
PrintInfo();
|
||||
}
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
void G4DNAScavengerMaterial::AddAMoleculeAtTime(
|
||||
MolType molecule, G4double time, const G4ThreeVector* /*position*/,
|
||||
int number)
|
||||
void G4DNAScavengerMaterial::AddAMoleculeAtTime(MolType molecule, G4double time,
|
||||
const G4ThreeVector* /*position*/, int number)
|
||||
{
|
||||
if(fVerbose != 0)
|
||||
{
|
||||
G4cout << "G4DNAScavengerMaterial::AddAMoleculeAtTime : "
|
||||
<< molecule->GetName() << " at time : " << G4BestUnit(time, "Time")
|
||||
<< G4endl;
|
||||
if (fVerbose != 0) {
|
||||
G4cout << "G4DNAScavengerMaterial::AddAMoleculeAtTime : " << molecule->GetName()
|
||||
<< " at time : " << G4BestUnit(time, "Time") << G4endl;
|
||||
}
|
||||
|
||||
auto counterMap_i = fCounterMap.find(molecule);
|
||||
|
||||
if(counterMap_i == fCounterMap.end())
|
||||
{
|
||||
if (counterMap_i == fCounterMap.end()) {
|
||||
fCounterMap[molecule][time] = number;
|
||||
}
|
||||
else if(counterMap_i->second.empty())
|
||||
{
|
||||
else if (counterMap_i->second.empty()) {
|
||||
counterMap_i->second[time] = number;
|
||||
}
|
||||
else
|
||||
{
|
||||
else {
|
||||
auto end = counterMap_i->second.rbegin();
|
||||
|
||||
if(end->first <= time || fabs(end->first - time) <=
|
||||
G4::MoleculeCounter::TimePrecision::fPrecision)
|
||||
{
|
||||
G4double newValue = end->second + number;
|
||||
if (end->first <= time
|
||||
|| fabs(end->first - time) <= G4::MoleculeCounter::TimePrecision::fPrecision) {
|
||||
G4double newValue = end->second + number;
|
||||
counterMap_i->second[time] = newValue;
|
||||
if(newValue != (floor)(fScavengerTable[molecule])) // protection
|
||||
if (newValue != (floor)(fScavengerTable[molecule])) // protection
|
||||
{
|
||||
G4String errMsg = "You are trying to add wrong molecule ";
|
||||
G4Exception("AddAMoleculeAtTime", "",
|
||||
FatalErrorInArgument, errMsg);
|
||||
|
||||
G4Exception("AddAMoleculeAtTime", "", FatalErrorInArgument, errMsg);
|
||||
}
|
||||
}
|
||||
}
|
||||
@@ -264,88 +227,73 @@ void G4DNAScavengerMaterial::AddAMoleculeAtTime(
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
void G4DNAScavengerMaterial::RemoveAMoleculeAtTime(
|
||||
MolType pMolecule, G4double time, const G4ThreeVector* /*position*/,
|
||||
int number)
|
||||
void G4DNAScavengerMaterial::RemoveAMoleculeAtTime(MolType pMolecule, G4double time,
|
||||
const G4ThreeVector* /*position*/, int number)
|
||||
{
|
||||
NbMoleculeInTime& nbMolPerTime = fCounterMap[pMolecule];
|
||||
|
||||
if(fVerbose != 0)
|
||||
{
|
||||
if (fVerbose != 0) {
|
||||
auto it_ = nbMolPerTime.rbegin();
|
||||
G4cout << "G4DNAScavengerMaterial::RemoveAMoleculeAtTime : "
|
||||
<< pMolecule->GetName() << " at time : " << G4BestUnit(time, "Time")
|
||||
G4cout << "G4DNAScavengerMaterial::RemoveAMoleculeAtTime : " << pMolecule->GetName()
|
||||
<< " at time : " << G4BestUnit(time, "Time")
|
||||
|
||||
<< " form : " << it_->second << G4endl;
|
||||
}
|
||||
|
||||
if(nbMolPerTime.empty())
|
||||
{
|
||||
if (nbMolPerTime.empty()) {
|
||||
Dump();
|
||||
G4String errMsg = "You are trying to remove molecule " +
|
||||
pMolecule->GetName() +
|
||||
" from the counter while this kind of molecules has not "
|
||||
"been registered yet";
|
||||
G4Exception("G4DNAScavengerMaterial::RemoveAMoleculeAtTime", "",
|
||||
FatalErrorInArgument, errMsg);
|
||||
G4Exception("G4DNAScavengerMaterial::RemoveAMoleculeAtTime", "", FatalErrorInArgument, errMsg);
|
||||
|
||||
return;
|
||||
}
|
||||
else
|
||||
|
||||
auto it = nbMolPerTime.rbegin();
|
||||
|
||||
if (it == nbMolPerTime.rend()) {
|
||||
it--;
|
||||
|
||||
G4String errMsg = "There was no " + pMolecule->GetName()
|
||||
+ " recorded at the time or even before the time asked";
|
||||
G4Exception("G4DNAScavengerMaterial::RemoveAMoleculeAtTime", "", FatalErrorInArgument, errMsg);
|
||||
}
|
||||
|
||||
G4double finalN = it->second - number;
|
||||
if (finalN < 0) {
|
||||
Dump();
|
||||
|
||||
G4cout << "fScavengerTable : " << pMolecule->GetName() << " : " << (fScavengerTable[pMolecule])
|
||||
<< G4endl;
|
||||
|
||||
G4ExceptionDescription errMsg;
|
||||
errMsg << "After removal of " << number << " species of "
|
||||
<< " " << it->second << " " << pMolecule->GetName() << " the final number at time "
|
||||
<< G4BestUnit(time, "Time") << " is less than zero and so not valid." << G4endl;
|
||||
G4cout << " Global time is " << G4BestUnit(G4Scheduler::Instance()->GetGlobalTime(), "Time")
|
||||
<< ". Previous selected time is " << G4BestUnit(it->first, "Time") << G4endl;
|
||||
G4Exception("G4DNAScavengerMaterial::RemoveAMoleculeAtTime", "N_INF_0", FatalException, errMsg);
|
||||
}
|
||||
nbMolPerTime[time] = finalN;
|
||||
|
||||
if (finalN != (floor)(fScavengerTable[pMolecule])) // protection
|
||||
{
|
||||
auto it = nbMolPerTime.rbegin();
|
||||
|
||||
if(it == nbMolPerTime.rend())
|
||||
{
|
||||
it--;
|
||||
|
||||
G4String errMsg = "There was no " + pMolecule->GetName() +
|
||||
" recorded at the time or even before the time asked";
|
||||
G4Exception("G4DNAScavengerMaterial::RemoveAMoleculeAtTime", "",
|
||||
FatalErrorInArgument, errMsg);
|
||||
}
|
||||
|
||||
G4double finalN = it->second - number;
|
||||
if(finalN < 0)
|
||||
{
|
||||
Dump();
|
||||
|
||||
G4cout << "fScavengerTable : " << pMolecule->GetName() << " : "
|
||||
<< (fScavengerTable[pMolecule]) << G4endl;
|
||||
|
||||
G4ExceptionDescription errMsg;
|
||||
errMsg << "After removal of " << number << " species of "
|
||||
<< " " << it->second << " " << pMolecule->GetName()
|
||||
<< " the final number at time " << G4BestUnit(time, "Time")
|
||||
<< " is less than zero and so not valid." << G4endl;
|
||||
G4cout << " Global time is "
|
||||
<< G4BestUnit(G4Scheduler::Instance()->GetGlobalTime(), "Time")
|
||||
<< ". Previous selected time is " << G4BestUnit(it->first, "Time")
|
||||
<< G4endl;
|
||||
G4Exception("G4DNAScavengerMaterial::RemoveAMoleculeAtTime", "N_INF_0",
|
||||
FatalException, errMsg);
|
||||
}
|
||||
nbMolPerTime[time] = finalN;
|
||||
|
||||
if(finalN != (floor)(fScavengerTable[pMolecule])) // protection
|
||||
{
|
||||
assert(false);
|
||||
}
|
||||
assert(false);
|
||||
}
|
||||
}
|
||||
|
||||
void G4DNAScavengerMaterial::Dump()
|
||||
{
|
||||
auto pConfinedBox = fpChemistryInfo->GetChemistryBoundary();
|
||||
auto V = pConfinedBox->Volume();
|
||||
for(const auto& it : fCounterMap)
|
||||
{
|
||||
auto V = pConfinedBox->Volume();
|
||||
for (const auto& it : fCounterMap) {
|
||||
auto pReactant = it.first;
|
||||
|
||||
G4cout << " --- > For " << pReactant->GetName() << G4endl;
|
||||
|
||||
for(const auto& it2 : it.second)
|
||||
{
|
||||
for (const auto& it2 : it.second) {
|
||||
G4cout << " " << G4BestUnit(it2.first, "Time") << " "
|
||||
<< it2.second / (Avogadro * V * 1.0e-6 /*mm3 to L*/) << G4endl;
|
||||
}
|
||||
@@ -354,51 +302,40 @@ void G4DNAScavengerMaterial::Dump()
|
||||
|
||||
int64_t G4DNAScavengerMaterial::GetNMoleculesAtTime(MolType molecule, G4double time)
|
||||
{
|
||||
if(!fCounterAgainstTime)
|
||||
{
|
||||
if (!fCounterAgainstTime) {
|
||||
G4cout << "fCounterAgainstTime == false" << G4endl;
|
||||
assert(false);
|
||||
}
|
||||
|
||||
G4bool sameTypeOfMolecule = SearchTimeMap(molecule);
|
||||
auto output = SearchUpperBoundTime(time, sameTypeOfMolecule);
|
||||
if(output < 0)
|
||||
{
|
||||
if (output < 0) {
|
||||
G4ExceptionDescription errMsg;
|
||||
errMsg << "N molecules not valid < 0 : "<<
|
||||
molecule->GetName() <<" N : "<< output << G4endl;
|
||||
G4Exception("G4DNAScavengerMaterial::GetNMoleculesAtTime", "",
|
||||
FatalErrorInArgument, errMsg);
|
||||
errMsg << "N molecules not valid < 0 : " << molecule->GetName() << " N : " << output << G4endl;
|
||||
G4Exception("G4DNAScavengerMaterial::GetNMoleculesAtTime", "", FatalErrorInArgument, errMsg);
|
||||
}
|
||||
return output;
|
||||
}
|
||||
|
||||
G4bool G4DNAScavengerMaterial::SearchTimeMap(MolType molecule)
|
||||
{
|
||||
if(fpLastSearch == nullptr)
|
||||
{
|
||||
if (fpLastSearch == nullptr) {
|
||||
fpLastSearch = std::make_unique<Search>();
|
||||
}
|
||||
else
|
||||
{
|
||||
if(fpLastSearch->fLowerBoundSet &&
|
||||
fpLastSearch->fLastMoleculeSearched->first == molecule)
|
||||
{
|
||||
else {
|
||||
if (fpLastSearch->fLowerBoundSet && fpLastSearch->fLastMoleculeSearched->first == molecule) {
|
||||
return true;
|
||||
}
|
||||
}
|
||||
|
||||
auto mol_it = fCounterMap.find(molecule);
|
||||
auto mol_it = fCounterMap.find(molecule);
|
||||
fpLastSearch->fLastMoleculeSearched = mol_it;
|
||||
|
||||
if(mol_it != fCounterMap.end())
|
||||
{
|
||||
fpLastSearch->fLowerBoundTime =
|
||||
fpLastSearch->fLastMoleculeSearched->second.end();
|
||||
if (mol_it != fCounterMap.end()) {
|
||||
fpLastSearch->fLowerBoundTime = fpLastSearch->fLastMoleculeSearched->second.end();
|
||||
fpLastSearch->fLowerBoundSet = true;
|
||||
}
|
||||
else
|
||||
{
|
||||
else {
|
||||
fpLastSearch->fLowerBoundSet = false;
|
||||
}
|
||||
|
||||
@@ -407,38 +344,29 @@ G4bool G4DNAScavengerMaterial::SearchTimeMap(MolType molecule)
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
int64_t G4DNAScavengerMaterial::SearchUpperBoundTime(G4double time,
|
||||
G4bool sameTypeOfMolecule)
|
||||
int64_t G4DNAScavengerMaterial::SearchUpperBoundTime(G4double time, G4bool sameTypeOfMolecule)
|
||||
{
|
||||
auto mol_it = fpLastSearch->fLastMoleculeSearched;
|
||||
if(mol_it == fCounterMap.end())
|
||||
{
|
||||
if (mol_it == fCounterMap.end()) {
|
||||
return 0;
|
||||
}
|
||||
|
||||
NbMoleculeInTime& timeMap = mol_it->second;
|
||||
if(timeMap.empty())
|
||||
{
|
||||
if (timeMap.empty()) {
|
||||
return 0;
|
||||
}
|
||||
|
||||
if(sameTypeOfMolecule)
|
||||
{
|
||||
if(fpLastSearch->fLowerBoundSet &&
|
||||
fpLastSearch->fLowerBoundTime != timeMap.end())
|
||||
{
|
||||
if(fpLastSearch->fLowerBoundTime->first < time)
|
||||
{
|
||||
if (sameTypeOfMolecule) {
|
||||
if (fpLastSearch->fLowerBoundSet && fpLastSearch->fLowerBoundTime != timeMap.end()) {
|
||||
if (fpLastSearch->fLowerBoundTime->first < time) {
|
||||
auto upperToLast = fpLastSearch->fLowerBoundTime;
|
||||
upperToLast++;
|
||||
|
||||
if(upperToLast == timeMap.end())
|
||||
{
|
||||
if (upperToLast == timeMap.end()) {
|
||||
return fpLastSearch->fLowerBoundTime->second;
|
||||
}
|
||||
|
||||
if(upperToLast->first > time)
|
||||
{
|
||||
if (upperToLast->first > time) {
|
||||
return fpLastSearch->fLowerBoundTime->second;
|
||||
}
|
||||
}
|
||||
@@ -447,20 +375,56 @@ int64_t G4DNAScavengerMaterial::SearchUpperBoundTime(G4double time,
|
||||
|
||||
auto up_time_it = timeMap.upper_bound(time);
|
||||
|
||||
if(up_time_it == timeMap.end())
|
||||
{
|
||||
if (up_time_it == timeMap.end()) {
|
||||
auto last_time = timeMap.rbegin();
|
||||
return last_time->second;
|
||||
}
|
||||
if(up_time_it == timeMap.begin())
|
||||
{
|
||||
if (up_time_it == timeMap.begin()) {
|
||||
return 0;
|
||||
}
|
||||
|
||||
up_time_it--;
|
||||
|
||||
fpLastSearch->fLowerBoundTime = up_time_it;
|
||||
fpLastSearch->fLowerBoundSet = true;
|
||||
fpLastSearch->fLowerBoundSet = true;
|
||||
|
||||
return fpLastSearch->fLowerBoundTime->second;
|
||||
}
|
||||
|
||||
void G4DNAScavengerMaterial::WaterEquilibrium()
|
||||
{
|
||||
auto convertFactor = Avogadro * fpChemistryInfo->GetChemistryBoundary()->Volume() / liter;
|
||||
G4double kw = 1.01e-14;
|
||||
fScavengerTable[fHOm] = (kw / ((G4double)fScavengerTable[fH3Op] / convertFactor)) * convertFactor;
|
||||
G4cout << "pH : " << GetpH() << G4endl;
|
||||
return;
|
||||
}
|
||||
|
||||
void G4DNAScavengerMaterial::SetpH(const G4int& ph)
|
||||
{
|
||||
auto volume = fpChemistryInfo->GetChemistryBoundary()->Volume();
|
||||
fScavengerTable[fH3Op] = floor(Avogadro * std::pow(10, -ph) * volume / liter);
|
||||
fScavengerTable[fHOm] = floor(Avogadro * std::pow(10, -(14 - ph)) * volume / liter);
|
||||
}
|
||||
|
||||
G4double G4DNAScavengerMaterial::GetpH()
|
||||
{
|
||||
G4double volumeInLiter = fpChemistryInfo->GetChemistryBoundary()->Volume() / liter;
|
||||
G4double Cion = (G4double)fScavengerTable[fH3Op] / (Avogadro * volumeInLiter);
|
||||
G4double pH = std::log10(Cion);
|
||||
// G4cout<<"OH- : "<<fScavengerTable[fHOm]<<" H3O+ : "<<fScavengerTable[fH3Op]<<" pH :
|
||||
// "<<-pH<<G4endl;
|
||||
if (fScavengerTable[fH3Op] < 0) // protect me
|
||||
{
|
||||
G4Exception("G4DNAScavengerMaterial::GetpH()", "G4DNAScavengerMaterial001", JustWarning,
|
||||
"H3O+ < 0");
|
||||
fScavengerTable[fH3Op] = 0;
|
||||
}
|
||||
if (fScavengerTable[fHOm] < 0) // protect me
|
||||
{
|
||||
G4Exception("G4DNAScavengerMaterial::GetpH()", "G4DNAScavengerMaterial001", JustWarning,
|
||||
"HO- < 0");
|
||||
fScavengerTable[fHOm] = 0;
|
||||
}
|
||||
return -pH;
|
||||
}
|
||||
@@ -26,7 +26,7 @@
|
||||
#include "G4DNAWaterExcitationStructure.hh"
|
||||
#include "G4SystemOfUnits.hh"
|
||||
|
||||
G4DNAWaterExcitationStructure::G4DNAWaterExcitationStructure(): nLevels(5)
|
||||
G4DNAWaterExcitationStructure::G4DNAWaterExcitationStructure()
|
||||
{
|
||||
energyConstant.push_back(8.22*eV);
|
||||
energyConstant.push_back(10.00*eV);
|
||||
@@ -39,7 +39,7 @@ G4DNAWaterExcitationStructure::G4DNAWaterExcitationStructure(): nLevels(5)
|
||||
|
||||
|
||||
G4DNAWaterExcitationStructure::~G4DNAWaterExcitationStructure()
|
||||
{ }
|
||||
= default;
|
||||
|
||||
|
||||
G4double G4DNAWaterExcitationStructure::ExcitationEnergy(G4int level)
|
||||
|
||||
@@ -26,7 +26,7 @@
|
||||
#include "G4DNAWaterIonisationStructure.hh"
|
||||
#include "G4SystemOfUnits.hh"
|
||||
|
||||
G4DNAWaterIonisationStructure::G4DNAWaterIonisationStructure(): nLevels(5)
|
||||
G4DNAWaterIonisationStructure::G4DNAWaterIonisationStructure()
|
||||
{
|
||||
energyConstant.push_back(10.79*eV);
|
||||
energyConstant.push_back(13.39*eV);
|
||||
@@ -39,7 +39,7 @@ G4DNAWaterIonisationStructure::G4DNAWaterIonisationStructure(): nLevels(5)
|
||||
|
||||
|
||||
G4DNAWaterIonisationStructure::~G4DNAWaterIonisationStructure()
|
||||
{ }
|
||||
= default;
|
||||
|
||||
|
||||
G4double G4DNAWaterIonisationStructure::IonisationEnergy(G4int level)
|
||||
|
||||
@@ -53,12 +53,12 @@
|
||||
#include "globals.hh"
|
||||
#include "G4SystemOfUnits.hh"
|
||||
#include "Randomize.hh"
|
||||
#include <vector>
|
||||
#include <cmath>
|
||||
|
||||
|
||||
G4ErrorFunction::G4ErrorFunction() {;}
|
||||
G4ErrorFunction::G4ErrorFunction() = default;
|
||||
|
||||
G4ErrorFunction::~G4ErrorFunction() {;}
|
||||
G4ErrorFunction::~G4ErrorFunction() = default;
|
||||
|
||||
|
||||
|
||||
@@ -577,14 +577,14 @@ G4double G4ErrorFunction::erfcx(G4double x)
|
||||
}
|
||||
return erfcx_y100(400/(4+x));
|
||||
}
|
||||
else
|
||||
return x < -26.7 ? HUGE_VAL : (x < -6.1 ? 2*std::exp(x*x)
|
||||
: 2*std::exp(x*x) - erfcx_y100(400/(4-x)));
|
||||
|
||||
return x < -26.7 ? HUGE_VAL : (x < -6.1 ? 2*std::exp(x*x)
|
||||
: 2*std::exp(x*x) - erfcx_y100(400/(4-x)));
|
||||
}
|
||||
|
||||
|
||||
G4double G4ErrorFunction::erfc(G4double x) {
|
||||
return 1.0 - std::erf(x);
|
||||
return std::erfc(x);
|
||||
}
|
||||
|
||||
|
||||
|
||||
@@ -73,7 +73,7 @@ void TG4MoleculeShoot<G4Track>::ShootAtFixedPosition(G4MoleculeGun* gun)
|
||||
template<>
|
||||
void TG4MoleculeShoot<G4Track>::Shoot(G4MoleculeGun* gun)
|
||||
{
|
||||
if(fBoxSize) ShootAtRandomPosition(gun);
|
||||
if(fBoxSize != nullptr) ShootAtRandomPosition(gun);
|
||||
else ShootAtFixedPosition(gun);
|
||||
}
|
||||
|
||||
@@ -99,16 +99,16 @@ G4MoleculeGun::G4MoleculeGun()
|
||||
|
||||
G4MoleculeGun::~G4MoleculeGun()
|
||||
{
|
||||
if (fpMessenger) delete fpMessenger;
|
||||
delete fpMessenger;
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
void G4MoleculeGun::DefineTracks()
|
||||
{
|
||||
for (std::size_t i = 0; i < fShoots.size(); i++)
|
||||
for (const auto & fShoot : fShoots)
|
||||
{
|
||||
fShoots[i]->Shoot(this);
|
||||
fShoot->Shoot(this);
|
||||
}
|
||||
}
|
||||
|
||||
@@ -167,7 +167,7 @@ void G4MoleculeGun::BuildAndPushTrack(const G4String& name,
|
||||
G4MolecularConfiguration* conf =
|
||||
G4MoleculeTable::Instance()->GetConfiguration(name);
|
||||
assert(conf != 0);
|
||||
G4Molecule* molecule = new G4Molecule(conf);
|
||||
auto molecule = new G4Molecule(conf);
|
||||
|
||||
PushTrack(molecule->BuildTrack(time, position));
|
||||
}
|
||||
@@ -176,9 +176,9 @@ void G4MoleculeGun::BuildAndPushTrack(const G4String& name,
|
||||
|
||||
void G4MoleculeGun::GetNameAndNumber(G4MoleculeGun::NameNumber& output)
|
||||
{
|
||||
for(std::size_t i = 0 ; i < fShoots.size() ; ++i)
|
||||
for(const auto & fShoot : fShoots)
|
||||
{
|
||||
output[fShoots[i]->fMoleculeName]+=fShoots[i]->fNumber;
|
||||
output[fShoot->fMoleculeName]+=fShoot->fNumber;
|
||||
}
|
||||
}
|
||||
|
||||
@@ -194,20 +194,19 @@ void G4MoleculeShoot::RandomPosInBox(const G4ThreeVector& boxSize,
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
G4MoleculeShoot::G4MoleculeShoot() :
|
||||
G4enable_shared_from_this<G4MoleculeShoot>()
|
||||
G4MoleculeShoot::G4MoleculeShoot()
|
||||
{
|
||||
fMoleculeName = "";
|
||||
fTime = 0;
|
||||
fNumber = 1;
|
||||
fBoxSize = 0;
|
||||
fBoxSize = nullptr;
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
G4MoleculeShoot::~G4MoleculeShoot()
|
||||
{
|
||||
if(fBoxSize) delete fBoxSize;
|
||||
delete fBoxSize;
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
@@ -31,15 +31,12 @@
|
||||
*/
|
||||
|
||||
#include "G4MoleculeGunMessenger.hh"
|
||||
|
||||
#include "G4MoleculeGun.hh"
|
||||
|
||||
#include "G4Tokenizer.hh"
|
||||
|
||||
#include "G4UIdirectory.hh"
|
||||
#include "G4UIcmdWithAString.hh"
|
||||
#include "G4UIcmdWithAString.hh"
|
||||
#include "G4UIcmdWith3VectorAndUnit.hh"
|
||||
#include "G4UIcmdWithADoubleAndUnit.hh"
|
||||
#include "G4UIcmdWithAString.hh"
|
||||
#include "G4UIcmdWithAnInteger.hh"
|
||||
#include "G4UIdirectory.hh"
|
||||
|
||||
@@ -57,7 +54,7 @@ G4MoleculeGunMessenger::G4MoleculeGunMessenger(G4MoleculeGun* gun) :
|
||||
|
||||
G4MoleculeGunMessenger::~G4MoleculeGunMessenger()
|
||||
{
|
||||
if (fpGunNewGunType) delete fpGunNewGunType;
|
||||
delete fpGunNewGunType;
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
@@ -82,7 +79,7 @@ void G4MoleculeGunMessenger::SetNewValue(G4UIcommand* command,
|
||||
G4String shootType;
|
||||
iss >> shootType;
|
||||
|
||||
if(shootType == "" || shootType.empty())
|
||||
if(shootType.empty() || shootType.empty())
|
||||
{
|
||||
CreateNewType<G4Track>(shootName);
|
||||
}
|
||||
@@ -99,7 +96,7 @@ G4MoleculeShootMessenger::G4MoleculeShootMessenger(const G4String& name,
|
||||
G4MoleculeGunMessenger*,
|
||||
G4shared_ptr<G4MoleculeShoot>
|
||||
shoot) :
|
||||
G4UImessenger(), fpShoot(shoot)
|
||||
fpShoot(shoot)
|
||||
{
|
||||
G4String dir("/chem/gun/");
|
||||
dir += name;
|
||||
@@ -136,10 +133,10 @@ G4MoleculeShootMessenger::G4MoleculeShootMessenger(const G4String& name,
|
||||
|
||||
G4MoleculeShootMessenger::~G4MoleculeShootMessenger()
|
||||
{
|
||||
if (fpGunSpecies) delete fpGunSpecies;
|
||||
if (fpGunPosition) delete fpGunPosition;
|
||||
if (fpGunTime) delete fpGunTime;
|
||||
if (fpGunN) delete fpGunN;
|
||||
delete fpGunSpecies;
|
||||
delete fpGunPosition;
|
||||
delete fpGunTime;
|
||||
delete fpGunN;
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
@@ -186,23 +183,23 @@ G4String G4MoleculeShootMessenger::GetCurrentValue(G4UIcommand* command)
|
||||
{
|
||||
return fpShoot->fMoleculeName;
|
||||
}
|
||||
else if (command == fpGunPosition)
|
||||
if (command == fpGunPosition)
|
||||
{
|
||||
return fpGunPosition->ConvertToStringWithBestUnit(fpShoot->fPosition);
|
||||
}
|
||||
else if (command == fpGunRdnmPosition)
|
||||
if (command == fpGunRdnmPosition)
|
||||
{
|
||||
if(fpShoot->fBoxSize)
|
||||
if(fpShoot->fBoxSize != nullptr)
|
||||
{
|
||||
return fpGunRdnmPosition->ConvertToStringWithBestUnit(*fpShoot->fBoxSize);
|
||||
}
|
||||
return fpGunRdnmPosition->ConvertToStringWithBestUnit(G4ThreeVector());
|
||||
}
|
||||
else if (command == fpGunTime)
|
||||
if (command == fpGunTime)
|
||||
{
|
||||
return fpGunTime->ConvertToStringWithBestUnit(fpShoot->fTime);
|
||||
}
|
||||
else if (command == fpGunN)
|
||||
if (command == fpGunN)
|
||||
{
|
||||
return fpGunN->ConvertToString(fpShoot->fNumber);
|
||||
}
|
||||
|
||||
@@ -95,7 +95,7 @@ void FormattedText::AddEmptyLineInOutputFile()
|
||||
|
||||
void FormattedText::CloseFile()
|
||||
{
|
||||
if (fFileInitialized == false) return;
|
||||
if (!fFileInitialized) return;
|
||||
|
||||
if (fOfstream.is_open())
|
||||
{
|
||||
@@ -144,7 +144,7 @@ void FormattedText::CreateSolvatedElectron(const G4Track* theIncomingTrack,
|
||||
<< setw(22)
|
||||
<< (theIncomingTrack->GetPosition().z()) / nanometer;
|
||||
|
||||
if (finalPosition != 0)
|
||||
if (finalPosition != nullptr)
|
||||
{
|
||||
fOfstream << setw(14) << (finalPosition->x()) / nanometer << setw(14)
|
||||
<< (finalPosition->y()) / nanometer << setw(14)
|
||||
@@ -170,7 +170,7 @@ fpAnalysisManager(analysisManager)
|
||||
|
||||
G4Analysis::~G4Analysis()
|
||||
{
|
||||
fpAnalysisManager = 0;
|
||||
fpAnalysisManager = nullptr;
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
@@ -290,7 +290,7 @@ void G4Analysis::CreateSolvatedElectron(const G4Track* electronTrack,
|
||||
fpAnalysisManager->FillNtupleDColumn(fNtupleID,6, parentPos.y() *i_nm);
|
||||
fpAnalysisManager->FillNtupleDColumn(fNtupleID,7, parentPos.z() *i_nm);
|
||||
|
||||
if (finalPosition != 0)
|
||||
if (finalPosition != nullptr)
|
||||
{
|
||||
fpAnalysisManager->FillNtupleDColumn(fNtupleID,8, finalPosition->x()*i_nm);
|
||||
fpAnalysisManager->FillNtupleDColumn(fNtupleID,9, finalPosition->y()*i_nm);
|
||||
|
||||
@@ -42,8 +42,8 @@
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
G4ReactionTableMessenger::G4ReactionTableMessenger(G4DNAMolecularReactionTable* table)
|
||||
: G4UImessenger()
|
||||
, fpTable(table)
|
||||
:
|
||||
fpTable(table)
|
||||
, fpActivateReactionUI(new G4UIcmdWithoutParameter("/chem/reaction/UI", this))
|
||||
{
|
||||
fpNewDiffContReaction = new G4UIcmdWithAString("/chem/reaction/new", this);
|
||||
@@ -55,9 +55,9 @@ G4ReactionTableMessenger::G4ReactionTableMessenger(G4DNAMolecularReactionTable*
|
||||
|
||||
G4ReactionTableMessenger::~G4ReactionTableMessenger()
|
||||
{
|
||||
if(fpNewDiffContReaction) delete fpNewDiffContReaction;
|
||||
if(fpAddReaction) delete fpAddReaction;
|
||||
if(fpPrintTable) delete fpPrintTable;
|
||||
delete fpNewDiffContReaction;
|
||||
delete fpAddReaction;
|
||||
delete fpPrintTable;
|
||||
}
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
@@ -114,12 +114,12 @@ void G4ReactionTableMessenger::SetNewValue(G4UIcommand* command,
|
||||
// reactionData->SetProductionRate(dimensionedProductionRate);
|
||||
// }
|
||||
|
||||
while(iss.eof() == false)
|
||||
while(!iss.eof())
|
||||
{
|
||||
G4String product;
|
||||
iss >> product;
|
||||
|
||||
if(product != "")
|
||||
if(!product.empty())
|
||||
{
|
||||
reactionData->AddProduct(product);
|
||||
}
|
||||
@@ -272,7 +272,7 @@ void G4ReactionTableMessenger::SetNewValue(G4UIcommand* command,
|
||||
|
||||
//--------------------------------------------------------------------------
|
||||
|
||||
G4DNAMolecularReactionData* reactionData =
|
||||
auto reactionData =
|
||||
new G4DNAMolecularReactionData(0,
|
||||
species1,
|
||||
species2);
|
||||
@@ -286,7 +286,7 @@ void G4ReactionTableMessenger::SetNewValue(G4UIcommand* command,
|
||||
|
||||
while(marker!="|"
|
||||
//&& marker!=""
|
||||
&& iss.eof() == false
|
||||
&& !iss.eof()
|
||||
)
|
||||
{
|
||||
//G4cout << marker << G4endl;
|
||||
|
||||
@@ -27,9 +27,8 @@
|
||||
#include "G4VDNAReactionModel.hh"
|
||||
|
||||
G4VDNAReactionModel::G4VDNAReactionModel()
|
||||
: fpReactionTable(nullptr)
|
||||
{
|
||||
}
|
||||
|
||||
= default;
|
||||
|
||||
G4VDNAReactionModel::~G4VDNAReactionModel() = default;
|
||||
|
||||
|
||||
@@ -35,11 +35,9 @@
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
G4VPhysChemIO::G4VPhysChemIO()
|
||||
{
|
||||
}
|
||||
= default;
|
||||
|
||||
//------------------------------------------------------------------------------
|
||||
|
||||
G4VPhysChemIO::~G4VPhysChemIO()
|
||||
{
|
||||
}
|
||||
= default;
|
||||
|
||||
Reference in New Issue
Block a user