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//
// Author: 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.
//
// History:
// -----------
// 10 Oct 2011 M.Karamitros created
//
// -------------------------------------------------------------------
#ifndef G4MolecularConfiguration_
#define G4MolecularConfiguration_ 1
#include <G4MoleculeDefinition.hh>
#include <map>
#include <vector>
#include <CLHEP/Utility/memory.h>
struct comparator;
class G4MolecularConfiguration;
class G4MoleculeDefinition;
class G4ElectronOccupancy;
class G4MolecularDecayChannel;
/** The pointer G4MolecularConfiguration will be shared by all the
* molecules having the same molecule definition and the same
* electron occupancy
* BE CAREFUlL !!! : If you change the mass for instance of a OH^-,
* this will affect all the OH^- molecule diffusing around
*/
class G4MolecularConfiguration
{
public :
/////////////////
// Static methods
// Get for a given moleculeDefinition and a given electronic configuration, the mol conf
static G4MolecularConfiguration* GetMolecularConfiguration(const G4MoleculeDefinition*,
const G4ElectronOccupancy& electronOccupancy);
// Get ground state electronic configuration
static G4MolecularConfiguration* GetMolecularConfiguration(const G4MoleculeDefinition*);
// Release memory of the mol conf manager
static void DeleteManager();
///////////////
// Methods
const G4MoleculeDefinition* GetDefinition() const;
/** Returns the name of the molecule
*/
const G4String& GetName() const;
/** Returns the nomber of atoms compouning the molecule
*/
G4int GetAtomsNumber() const;
/** Method used in Geant4-DNA to excite water molecules
*/
G4MolecularConfiguration* ExciteMolecule(G4int);
/** Method used in Geant4-DNA to ionize water molecules
*/
G4MolecularConfiguration* 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.
*/
G4MolecularConfiguration* AddElectron(G4int orbit, G4int n =1);
/** Remove n electrons to a given orbit.
*/
G4MolecularConfiguration* RemoveElectron(G4int,G4int number=1);
/** Move one electron from an orbit to another.
*/
G4MolecularConfiguration* MoveOneElectron(G4int /*orbit*/,G4int /*orbit*/);
/** Returns the number of electron.
*/
G4double GetNbElectrons() const;
/** Show the electronic state of the molecule.
*/
void PrintState() const;
const std::vector <const G4MolecularDecayChannel*>* GetDecayChannel() const;
G4int GetMoleculeID() const;
/** 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.
*/
inline void SetDiffusionCoefficient(G4double);
/** Returns the diffusion coefficient D.
*/
inline G4double GetDiffusionCoefficient() const;
/** Set the decay time of the molecule.
*/
inline void SetDecayTime(G4double);
/** Returns the decay time of the molecule.
*/
inline G4double GetDecayTime() const;
/** The Van Der Valls Radius of the molecule
*/
inline void SetVanDerVaalsRadius(G4double);
inline G4double GetVanDerVaalsRadius() const ;
/** Returns the object ElectronOccupancy describing the electronic
* configuration of the molecule.
*/
inline const G4ElectronOccupancy* GetElectronOccupancy() const;
/** Returns the charge of molecule.
*/
inline G4int GetCharge() const;
/** Set the total mass of the molecule.
*/
inline void SetMass(G4double);
/** Returns the total mass of the molecule.
*/
inline G4double GetMass() const;
protected :
G4MolecularConfiguration(const G4MoleculeDefinition*, const G4ElectronOccupancy&);
G4MolecularConfiguration(const G4MolecularConfiguration&);
G4MolecularConfiguration & operator=(G4MolecularConfiguration &right);
~G4MolecularConfiguration();
G4MolecularConfiguration* ChangeConfiguration(const G4ElectronOccupancy& newElectronOccupancy);
const G4MoleculeDefinition* fMoleculeDefinition;
const G4ElectronOccupancy* fElectronOccupancy;
struct G4MolecularConfigurationManager
{
G4MolecularConfigurationManager(){;}
~G4MolecularConfigurationManager();
typedef std::map<const G4MoleculeDefinition*, std::map<const G4ElectronOccupancy, G4MolecularConfiguration*, comparator> > MolecularConfigurationTable;
MolecularConfigurationTable fTable;
};
static G4MolecularConfigurationManager* fgManager;
static G4MolecularConfigurationManager* GetManager();
G4double fDynDiffusionCoefficient;
G4double fDynVanDerVaalsRadius;
G4double fDynDecayTime;
G4double fDynMass;
G4int fDynCharge;
mutable G4String fName; // mutable allowed this member to be changed in const methods
};
struct comparator
{
bool operator() (const G4ElectronOccupancy& occ1, const G4ElectronOccupancy& occ2) const
{
// Since this method is called a lot of time,
// we retrieve only once the totOcc
G4int totalOcc1 = occ1.GetTotalOccupancy() ;
G4int totalOcc2 = occ2.GetTotalOccupancy() ;
if ( totalOcc1!= totalOcc2)
{
return totalOcc1<totalOcc2;
}
else
{
G4int occupancy1 = -1 ;
G4int occupancy2 = -1 ;
const G4int sizeOrbit = occ1.GetSizeOfOrbit() ;
for (G4int i=0; i<occ1.GetSizeOfOrbit();)
{
// Since this method is called a lot of time,
// we retrieve only once the Occ
occupancy1 = occ1.GetOccupancy(i);
occupancy2 = occ2.GetOccupancy(i);
if (occupancy1 != occupancy2)
{
return occupancy1 < occupancy2;
}
else
{
i++;
if (i >= sizeOrbit) return false;
}
}
}
return false;
}
};
inline const G4MoleculeDefinition* G4MolecularConfiguration::GetDefinition() const
{
return fMoleculeDefinition;
}
inline const G4ElectronOccupancy* G4MolecularConfiguration::GetElectronOccupancy() const
{
return fElectronOccupancy ;
}
inline void G4MolecularConfiguration::SetDiffusionCoefficient(G4double dynDiffusionCoefficient)
{
fDynDiffusionCoefficient = dynDiffusionCoefficient ;
}
inline G4double G4MolecularConfiguration::GetDiffusionCoefficient() const
{
return fDynDiffusionCoefficient;
}
inline void G4MolecularConfiguration::SetDecayTime(G4double dynDecayTime)
{
fDynDecayTime = dynDecayTime;
}
inline G4double G4MolecularConfiguration::GetDecayTime() const
{
return fDynDecayTime;
}
inline void G4MolecularConfiguration::SetVanDerVaalsRadius(G4double dynVanDerVaalsRadius)
{
fDynVanDerVaalsRadius = dynVanDerVaalsRadius ;
}
inline G4double G4MolecularConfiguration::GetVanDerVaalsRadius() const
{
return fDynVanDerVaalsRadius;
}
inline G4int G4MolecularConfiguration::GetCharge() const
{
return fDynCharge ;
}
inline void G4MolecularConfiguration::SetMass(G4double aMass)
{
fDynMass = aMass ;
}
inline G4double G4MolecularConfiguration::GetMass() const
{
return fDynMass;
}
#endif