// // ******************************************************************** // * License and Disclaimer * // * * // * The Geant4 software is copyright of the Copyright Holders of * // * the Geant4 Collaboration. It is provided under the terms and * // * conditions of the Geant4 Software License, included in the file * // * LICENSE and available at http://cern.ch/geant4/license . These * // * include a list of copyright holders. * // * * // * Neither the authors of this software system, nor their employing * // * institutes,nor the agencies providing financial support for this * // * work make any representation or warranty, express or implied, * // * regarding this software system or assume any liability for its * // * use. Please see the license in the file LICENSE and URL above * // * for the full disclaimer and the limitation of liability. * // * * // * This code implementation is the result of the scientific and * // * technical work of the GEANT4 collaboration. * // * By using, copying, modifying or distributing the software (or * // * any work based on the software) you agree to acknowledge its * // * use in resulting scientific publications, and indicate your * // * acceptance of all terms of the Geant4 Software license. * // ******************************************************************** // // #ifndef G4DNAGillespieDirectMethod_hh #define G4DNAGillespieDirectMethod_hh 1 #include "globals.hh" #include "G4DNAMesh.hh" #include "G4Track.hh" #include "G4Molecule.hh" #include "G4MolecularConfiguration.hh" #include "G4MoleculeTable.hh" #include "G4ITTrackHolder.hh" #include "G4DNAEventSet.hh" class G4DNAMolecularReactionData; class G4DNAScavengerMaterial; class G4MolecularConfiguration; class G4ChemEquilibrium; class G4DNAGillespieDirectMethod { public: G4DNAGillespieDirectMethod(); ~G4DNAGillespieDirectMethod(); using MolType = const G4MolecularConfiguration*; using Index = G4VDNAMesh::Index; using Voxel = G4DNAMesh::Voxel; using JumpingData = std::pair; using ReactionData = const G4DNAMolecularReactionData; using EventIt = G4DNAEventSet::EventSet::iterator; G4double PropensityFunction(const Voxel& voxel, ReactionData* data); G4double PropensityFunction(const Voxel& voxel, MolType moleType); inline void SetVoxelMesh(G4DNAMesh& mesh) { fpMesh = &mesh; } void SetTimeStep(const G4double& stepTime); void Initialize(); void CreateEvent(const Index& index); void CreateEvents(); void SetEventSet(G4DNAEventSet*); inline void SetVerbose(const G4int& verbose) { fVerbose = verbose; } G4bool SetEquilibrium(const G4DNAMolecularReactionData* pReaction); void ResetEquilibrium(); private: G4double Reaction(const Voxel& voxel); G4double DiffusiveJumping(const Voxel& voxel); G4double ComputeNumberInNode(const Voxel& voxel, MolType type); G4double VolumeOfNode(const Voxel& voxel); G4DNAMolecularReactionTable* fMolecularReactions; G4DNAMesh* fpMesh = nullptr; G4double fTimeStep = DBL_MAX; G4DNAEventSet* fpEventSet = nullptr; G4double fVerbose = 0; std::map fReactionDataMap; std::map fJumpingDataMap; G4bool FindScavenging(const Voxel& voxel, MolType, G4double&); G4DNAScavengerMaterial* fpScavengerMaterial = nullptr; std::map> fEquilibriumProcesses; G4bool IsEquilibrium(const G4int& reactionType) const; }; #endif