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26 //
27 /*
28 * G4DNAIRTMoleculeEncounterStepper.hh
29 *
30 * Created on: Jul 23, 2019
31 * Author: W. G. Shin
32 * J. Ramos-Mendez and B. Faddegon
33 */
34
35 #pragma once
36
37 #include "G4VITTimeStepComputer.hh"
38 #include "G4KDTreeResult.hh"
39 #include "G4ITReaction.hh"
40 #include "G4ITTrackHolder.hh"
41
42 class G4VDNAReactionModel;
43 class G4DNAMolecularReactionTable;
44 class G4MolecularConfiguration;
45
46 class G4Molecule;
47
48 /**
49 * Given a molecule G4DNAIRTMoleculeEncounterStepper will calculate for its possible reactants
50 * what will be the minimum encounter time and the associated molecules.*
51 *
52 * This model includes dynamical time steps as explained in
53 * "Computer-Aided Stochastic Modeling of the Radiolysis of Liquid Water",
54 * V. Michalik, M. Begusová, E. A. Bigildeev,
55 * Radiation Research, Vol. 149, No. 3 (Mar., 1998), pp. 224-236
56 *
57 */
58
59 class G4DNAIRTMoleculeEncounterStepper : public G4VITTimeStepComputer
60 {
61 public:
62 G4DNAIRTMoleculeEncounterStepper();
63 ~G4DNAIRTMoleculeEncounterStepper() override;
64 G4DNAIRTMoleculeEncounterStepper(const G4DNAIRTMoleculeEncounterStepper&) = delete;
65 G4DNAIRTMoleculeEncounterStepper& operator=(const G4DNAIRTMoleculeEncounterStepper&) = delete;
66
67 void Prepare() override;
68 G4double CalculateStep(const G4Track&, const G4double&) override;
69 G4double CalculateMinTimeStep(G4double, G4double) override;
70
71 void SetReactionModel(G4VDNAReactionModel*);
72 G4VDNAReactionModel* GetReactionModel();
73
74 void SetVerbose(int);
75 // Final time returned when reaction is available in the reaction table = 1
76 // All details = 2
77
78 private:
79 void InitializeForNewTrack();
80
81 class Utils;
82 void CheckAndRecordResults(const Utils&,
83 #ifdef G4VERBOSE
84 const G4double reactionRange,
85 #endif
86 G4KDTreeResultHandle&);
87
88 G4bool fHasAlreadyReachedNullTime{false};
89
90 const G4DNAMolecularReactionTable*& fMolecularReactionTable;
91 G4VDNAReactionModel* fReactionModel{nullptr};
92 G4ITReactionSet* fReactionSet;
93 G4ITTrackHolder* fpTrackContainer;
94 G4int fVerbose{0};
95
96 class Utils
97 {
98 public:
99 Utils(const G4Track& tA, const G4MolecularConfiguration* mB);
100 ~Utils() = default;
101
102 G4double GetConstant() const
103 {
104 return fConstant;
105 }
106
107 const G4Track& fpTrackA;
108 const G4MolecularConfiguration* fpMoleculeB;
109 const G4Molecule* fpMoleculeA;
110 G4double fDA;
111 G4double fDB;
112 G4double fConstant;
113 };
114 };
115