// // ******************************************************************** // * 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. * // ******************************************************************** // // Contact: Mathieu Karamitros (kara (AT) cenbg . in2p3 . fr) // // WARNING : This class is released as a prototype. // It might strongly evolve or even disapear in the next releases. // // --------------------------------------------------------------------- // GEANT 4 class header file // // History: first implementation, based on G4DynamicParticle // New dependency : G4VUserTrackInformation // // ---------------- G4Molecule ---------------- // first design&implementation by Alfonso Mantero, 7 Apr 2009 // New developments Alfonso Mantero & Mathieu Karamitros // Oct/Nov 2009 Class Name changed to G4Molecule // Removed dependency from G4DynamicParticle // New constructors : // copy constructor // direct ionized/excited molecule // New methods : // Get : name,atoms' number,nb electrons,decayChannel // PrintState //To get the electronic level and the // corresponding name of the excitation // Kinematic : // BuildTrack,GetKineticEnergy,GetDiffusionVelocity // Change the way dynCharge and eNb is calculated // --------------------------------------------------------------------- #ifndef G4Molecule_h #define G4Molecule_h 1 #include "G4IT.hh" #include "G4Allocator.hh" #include "G4MoleculeDefinition.hh" class G4Molecule; class G4MolecularConfiguration; class G4MoleculeDefinition; class G4MolecularDecayChannel; class G4DynamicParticle; G4Molecule* GetMolecule(const G4Track& track) ; G4Molecule* GetMolecule(const G4Track* track) ; /** Class Description * The dynamic molecule holds all the data that change for a molecule * It has a pointer to G4MoleculeDefinition object, which holds * all the "ground level" information. */ class G4Molecule : public G4IT { public: // With Description ITDef(G4Molecule) //From G4VUserTrackInformation void Print() const; // new/delete operators are overloded to use G4Allocator inline void *operator new(size_t); #ifdef __IBMCPP__ inline void *operator new(size_t sz, void* p) { return p; } #endif inline void operator delete(void *aVUserTrackInformation); G4Molecule(const G4Molecule&); G4Molecule & operator=(const G4Molecule &right); G4bool operator==(const G4Molecule &right) const; G4bool operator!=(const G4Molecule &right) const; G4bool operator<(const G4Molecule &right) const; private : bool CompareElectronOccupancy (const G4ElectronOccupancy* /*elecOccupancy2*/, const G4int& /*totalOcc1*/, const G4int& /*totalOcc2*/) const; public: //------ Constructors -------------------------- /** To build a molecule at ground state according to a given * G4MoleculeDefinition that can be obtained from G4GenericMoleculeManager */ G4Molecule(G4MoleculeDefinition * molecule); /** To build a molecule at a specific excitation/ionisation state according * to a ground state that can be obtained from G4GenericMoleculeManager */ G4Molecule(G4MoleculeDefinition * molecule, G4int, G4int); /** Specific builder for water molecules to be used in Geant4-DNA, * the last option Excitation is true if the molecule is excited, is * false is the molecule is ionized. */ G4Molecule(G4MoleculeDefinition * molecule, G4int, G4bool); virtual ~G4Molecule(); //-------- Methods ------------------------------- //Get from static definition /** Returns the name of the molecule */ const G4String& GetName() const; /** Returns the nomber of atoms compouning the molecule */ G4int GetAtomsNumber() const; /** Will set up the correct molecularConfiguration given * an electron configuration */ void SetElectronOccupancy(const G4ElectronOccupancy*); /** Method used in Geant4-DNA to excite water molecules */ void ExciteMolecule(G4int); /** Method used in Geant4-DNA to ionize water molecules */ void IonizeMolecule(G4int); /** Add n electrons to a given orbit. * Note : You can add as many electrons to a given orbit, the result * may be unrealist. */ void AddElectron(G4int orbit, G4int n =1); /** Remove n electrons to a given orbit. */ void RemoveElectron(G4int,G4int number=1); /** Move one electron from an orbit to another. */ void MoveOneElectron(G4int /*orbit*/,G4int /*orbit*/); /** Returns the number of electron. */ G4double GetNbElectrons() const; //This method can be used to check if the electron s number is physical /** Show the electronic state of the molecule. */ void PrintState() const; G4Track * BuildTrack(G4double globalTime, const G4ThreeVector& Position); G4double GetKineticEnergy() const; G4double GetDiffusionVelocity() const; const std::vector * GetDecayChannel() const; G4int GetMoleculeID() const; //-------------Inline functions --------------------- /** Get molecule definition. This G4MoleculeDefinition has the ground * electronic state of the molecule. */ const G4MoleculeDefinition* GetDefinition() const; //methods to set/get changing parameters ///////////////////////////////////////////////////////////////////////////// /** Sets the diffusion coefficient D of the molecule used in diffusion * processes to calculate the mean square jump distance between two * changes of direction. In three dimension : = 6 D t where t is * the mean jump time between two changes of direction. */ void SetDiffusionCoefficient(G4double); /** Returns the diffusion coefficient D. */ G4double GetDiffusionCoefficient() const; /** Set the decay time of the molecule. */ void SetDecayTime(G4double); /** Returns the decay time of the molecule. */ G4double GetDecayTime() const; /** The Van Der Valls Radius of the molecule */ void SetVanDerVaalsRadius(G4double); G4double GetVanDerVaalsRadius() const ; /** Returns the object ElectronOccupancy describing the electronic * configuration of the molecule. */ const G4ElectronOccupancy* GetElectronOccupancy() const; /** Returns the charge of molecule. */ G4int GetCharge() const; /** Set the total mass of the molecule. */ void SetMass(G4double); /** Returns the total mass of the molecule. */ G4double GetMass() const; //////////////////////////////////////////////////////////////////////// inline G4MolecularConfiguration* GetMolecularConfiguration() ; inline static void SetGlobalTemperature(double); inline static double GetGlobalTemperature(); private: /** Default molecule builder */ G4Molecule(); void Init(); G4DynamicParticle* fDynamicParticle; G4MolecularConfiguration* fMolecularConfiguration; static double fgTemperature; }; #if defined G4EM_ALLOC_EXPORT extern G4DLLEXPORT G4Allocator aMoleculeAllocator; #else extern G4DLLIMPORT G4Allocator aMoleculeAllocator; #endif ////////////////////////// inline void * G4Molecule::operator new(size_t) ////////////////////////// { void * aMolecule; aMolecule = (void *) aMoleculeAllocator.MallocSingle(); return aMolecule; } ////////////////////////// inline void G4Molecule::operator delete(void * aMolecule) ////////////////////////// { // DEBUG // G4cout<<"G4Molecule::operator delete(void * aMolecule) called"<