include/Geant4/G4DNAMoleculeEncounterStepper.hh

0001 //
0002 // ********************************************************************
0003 // * License and Disclaimer                                           *
0004 // *                                                                  *
0005 // * The  Geant4 software  is  copyright of the Copyright Holders  of *
0006 // * the Geant4 Collaboration.  It is provided  under  the terms  and *
0007 // * conditions of the Geant4 Software License,  included in the file *
0008 // * LICENSE and available at  http://cern.ch/geant4/license .  These *
0009 // * include a list of copyright holders.                             *
0010 // *                                                                  *
0011 // * Neither the authors of this software system, nor their employing *
0012 // * institutes,nor the agencies providing financial support for this *
0013 // * work  make  any representation or  warranty, express or implied, *
0014 // * regarding  this  software system or assume any liability for its *
0015 // * use.  Please see the license in the file  LICENSE  and URL above *
0016 // * for the full disclaimer and the limitation of liability.         *
0017 // *                                                                  *
0018 // * This  code  implementation is the result of  the  scientific and *
0019 // * technical work of the GEANT4 collaboration.                      *
0020 // * By using,  copying,  modifying or  distributing the software (or *
0021 // * any work based  on the software)  you  agree  to acknowledge its *
0022 // * use  in  resulting  scientific  publications,  and indicate your *
0023 // * acceptance of all terms of the Geant4 Software license.          *
0024 // ********************************************************************
0025 //
0026 //
0027 // Author: Mathieu Karamitros
0028
0029 // The code is developed in the framework of the ESA AO7146
0030 //
0031 // We would be very happy hearing from you, send us your feedback! :)
0032 //
0033 // In order for Geant4-DNA to be maintained and still open-source,
0034 // article citations are crucial.
0035 // If you use Geant4-DNA chemistry and you publish papers about your software,
0036 // in addition to the general paper on Geant4-DNA:
0037 //
0038 // Int. J. Model. Simul. Sci. Comput. 1 (2010) 157–178
0039 //
0040 // we would be very happy if you could please also cite the following
0041 // reference papers on chemistry:
0042 //
0043 // J. Comput. Phys. 274 (2014) 841-882
0044 // Prog. Nucl. Sci. Tec. 2 (2011) 503-508
0045
0046 #pragma once
0047
0048 #include "G4VITTimeStepComputer.hh"
0049 #include "G4KDTreeResult.hh"
0050 #include "G4ITTrackHolder.hh"
0051 #include "G4ITReaction.hh"
0052
0053 class G4VDNAReactionModel;
0054 class G4DNAMolecularReactionTable;
0055 class G4MolecularConfiguration;
0056
0057 class G4Molecule;
0058
0059 /**
0060  * Given a molecule G4DNAMoleculeEncounterStepper will calculate for its possible reactants
0061  * what will be the minimum encounter time and the associated molecules.*
0062  *
0063  * This model includes dynamical time steps as explained in
0064  * "Computer-Aided Stochastic Modeling of the Radiolysis of Liquid Water",
0065  * V. Michalik, M. Begusová, E. A. Bigildeev,
0066  * Radiation Research, Vol. 149, No. 3 (Mar., 1998), pp. 224-236
0067  *
0068  */
0069
0070 class G4DNAMoleculeEncounterStepper : public G4VITTimeStepComputer
0071 {
0072 public:
0073     G4DNAMoleculeEncounterStepper();
0074     ~G4DNAMoleculeEncounterStepper() override;
0075     G4DNAMoleculeEncounterStepper(const G4DNAMoleculeEncounterStepper&) = delete;
0076     G4DNAMoleculeEncounterStepper& operator=(const G4DNAMoleculeEncounterStepper&) = delete;
0077
0078     void Prepare() override;
0079     G4double CalculateStep(const G4Track&, const G4double&) override;
0080     G4double CalculateMinTimeStep(G4double, G4double) override;
0081
0082     void SetReactionModel(G4VDNAReactionModel*);
0083     G4VDNAReactionModel* GetReactionModel();
0084
0085     void SetVerbose(int);
0086     // Final time returned when reaction is available in the reaction table = 1
0087     // All details = 2
0088
0089 private:
0090     void InitializeForNewTrack();
0091
0092     class Utils;
0093     void CheckAndRecordResults(const Utils&,
0094 #ifdef G4VERBOSE
0095                                const G4double reactionRange,
0096 #endif
0097                                G4KDTreeResultHandle&);
0098
0099     G4bool fHasAlreadyReachedNullTime{false};
0100     const G4DNAMolecularReactionTable*& fMolecularReactionTable;
0101     G4VDNAReactionModel* fReactionModel{nullptr};
0102     G4ITTrackHolder* fpTrackContainer;
0103     G4ITReactionSet* fReactionSet;
0104     G4int fVerbose{0};
0105
0106     class Utils
0107     {
0108     public:
0109         Utils(const G4Track& tA, const G4MolecularConfiguration* mB);
0110         ~Utils() = default;
0111
0112         G4double GetConstant() const
0113         {
0114             return fConstant;
0115         }
0116
0117         const G4Track& fpTrackA;
0118         const G4MolecularConfiguration* fpMoleculeB;
0119         const G4Molecule* fpMoleculeA;
0120         G4double fDA;
0121         G4double fDB;
0122         G4double fConstant;
0123     };
0124 };