G4Molecule.hh

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//
// 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*);

    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 <const G4MolecularDecayChannel*>* 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 : <x^2> = 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;
////////////////////////////////////////////////////////////////////////

    G4MolecularConfiguration* GetMolecularConfiguration() const;

    static void SetGlobalTemperature(G4double);
    static G4double GetGlobalTemperature();

private:
    /** Default molecule builder
     */
    G4Molecule();

    G4MolecularConfiguration* fpMolecularConfiguration;

    static /*G4ThreadLocal*/ double fgTemperature;
};


#if defined G4EM_ALLOC_EXPORT
extern G4DLLEXPORT G4ThreadLocal G4Allocator<G4Molecule> *aMoleculeAllocator;
#else
extern G4DLLIMPORT G4ThreadLocal G4Allocator<G4Molecule> *aMoleculeAllocator;
#endif


//////////////////////////
inline void * G4Molecule::operator new(size_t)
//////////////////////////
{
    if (!aMoleculeAllocator)  aMoleculeAllocator = new G4Allocator<G4Molecule>;
    return (void *) aMoleculeAllocator->MallocSingle();
}

//////////////////////////
inline void G4Molecule::operator delete(void * aMolecule)
//////////////////////////
{
    aMoleculeAllocator->FreeSingle((G4Molecule *) aMolecule);
}

#endif