Gabriele Cosmo
290 lines
9.1 KiB
C++
290 lines
9.1 KiB
C++
//
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// ********************************************************************
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// * License and Disclaimer *
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// * *
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// * The Geant4 software is copyright of the Copyright Holders of *
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// * the Geant4 Collaboration. It is provided under the terms and *
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// * conditions of the Geant4 Software License, included in the file *
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// * LICENSE and available at http://cern.ch/geant4/license . These *
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// * include a list of copyright holders. *
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// * *
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// * Neither the authors of this software system, nor their employing *
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// * institutes,nor the agencies providing financial support for this *
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// * work make any representation or warranty, express or implied, *
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// * regarding this software system or assume any liability for its *
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// * use. Please see the license in the file LICENSE and URL above *
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// * for the full disclaimer and the limitation of liability. *
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// * *
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// * This code implementation is the result of the scientific and *
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// * technical work of the GEANT4 collaboration. *
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// * By using, copying, modifying or distributing the software (or *
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// * any work based on the software) you agree to acknowledge its *
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// * use in resulting scientific publications, and indicate your *
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// * acceptance of all terms of the Geant4 Software license. *
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// ********************************************************************
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//
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//
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// Author: Mathieu Karamitros (kara (AT) cenbg . in2p3 . fr)
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//
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// WARNING : This class is released as a prototype.
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// It might strongly evolve or even disapear in the next releases.
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//
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// History:
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// -----------
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// 10 Oct 2011 M.Karamitros created
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//
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// -------------------------------------------------------------------
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#ifndef G4MolecularConfiguration_
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#define G4MolecularConfiguration_ 1
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#include <G4MoleculeDefinition.hh>
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#include <map>
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#include <vector>
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#include <CLHEP/Utility/memory.h>
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struct comparator;
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class G4MolecularConfiguration;
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class G4MoleculeDefinition;
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class G4ElectronOccupancy;
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class G4MolecularDecayChannel;
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/** The pointer G4MolecularConfiguration will be shared by all the
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* molecules having the same molecule definition and the same
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* electron occupancy
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* BE CAREFUlL !!! : If you change the mass for instance of a OH^-,
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* this will affect all the OH^- molecule diffusing around
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*/
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class G4MolecularConfiguration
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{
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public :
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/////////////////
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// Static methods
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// Get for a given moleculeDefinition and a given electronic configuration, the mol conf
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static G4MolecularConfiguration* GetMolecularConfiguration(const G4MoleculeDefinition*,
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const G4ElectronOccupancy& electronOccupancy);
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// Get ground state electronic configuration
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static G4MolecularConfiguration* GetMolecularConfiguration(const G4MoleculeDefinition*);
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// Release memory of the mol conf manager
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static void DeleteManager();
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///////////////
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// Methods
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const G4MoleculeDefinition* GetDefinition() const;
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/** Returns the name of the molecule
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*/
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const G4String& GetName() const;
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/** Returns the nomber of atoms compouning the molecule
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*/
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G4int GetAtomsNumber() const;
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/** Method used in Geant4-DNA to excite water molecules
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*/
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G4MolecularConfiguration* ExciteMolecule(G4int);
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/** Method used in Geant4-DNA to ionize water molecules
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*/
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G4MolecularConfiguration* IonizeMolecule(G4int);
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/** Add n electrons to a given orbit.
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* Note : You can add as many electrons to a given orbit, the result
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* may be unrealist.
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*/
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G4MolecularConfiguration* AddElectron(G4int orbit, G4int n =1);
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/** Remove n electrons to a given orbit.
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*/
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G4MolecularConfiguration* RemoveElectron(G4int,G4int number=1);
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/** Move one electron from an orbit to another.
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*/
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G4MolecularConfiguration* MoveOneElectron(G4int /*orbit*/,G4int /*orbit*/);
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/** Returns the number of electron.
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*/
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G4double GetNbElectrons() const;
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/** Show the electronic state of the molecule.
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*/
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void PrintState() const;
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const std::vector <const G4MolecularDecayChannel*>* GetDecayChannel() const;
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G4int GetMoleculeID() const;
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/** Sets the diffusion coefficient D of the molecule used in diffusion
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* processes to calculate the mean square jump distance between two
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* changes of direction. In three dimension : <x^2> = 6 D t where t is
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* the mean jump time between two changes of direction.
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*/
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inline void SetDiffusionCoefficient(G4double);
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/** Returns the diffusion coefficient D.
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*/
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inline G4double GetDiffusionCoefficient() const;
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/** Set the decay time of the molecule.
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*/
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inline void SetDecayTime(G4double);
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/** Returns the decay time of the molecule.
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*/
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inline G4double GetDecayTime() const;
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/** The Van Der Valls Radius of the molecule
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*/
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inline void SetVanDerVaalsRadius(G4double);
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inline G4double GetVanDerVaalsRadius() const ;
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/** Returns the object ElectronOccupancy describing the electronic
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* configuration of the molecule.
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*/
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inline const G4ElectronOccupancy* GetElectronOccupancy() const;
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/** Returns the charge of molecule.
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*/
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inline G4int GetCharge() const;
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/** Set the total mass of the molecule.
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*/
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inline void SetMass(G4double);
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/** Returns the total mass of the molecule.
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*/
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inline G4double GetMass() const;
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protected :
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G4MolecularConfiguration(const G4MoleculeDefinition*, const G4ElectronOccupancy&);
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G4MolecularConfiguration(const G4MolecularConfiguration&);
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G4MolecularConfiguration & operator=(G4MolecularConfiguration &right);
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~G4MolecularConfiguration();
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G4MolecularConfiguration* ChangeConfiguration(const G4ElectronOccupancy& newElectronOccupancy);
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const G4MoleculeDefinition* fMoleculeDefinition;
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const G4ElectronOccupancy* fElectronOccupancy;
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struct G4MolecularConfigurationManager
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{
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G4MolecularConfigurationManager(){;}
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~G4MolecularConfigurationManager();
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typedef std::map<const G4MoleculeDefinition*, std::map<G4ElectronOccupancy, G4MolecularConfiguration*, comparator> > MolecularConfigurationTable;
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MolecularConfigurationTable fTable;
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};
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static G4MolecularConfigurationManager* fgManager;
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static G4MolecularConfigurationManager* GetManager();
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G4double fDynDiffusionCoefficient;
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G4double fDynVanDerVaalsRadius;
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G4double fDynDecayTime;
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G4double fDynMass;
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G4int fDynCharge;
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mutable G4String fName; // mutable allowed this member to be changed in const methods
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};
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struct comparator
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{
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bool operator() (const G4ElectronOccupancy& occ1, const G4ElectronOccupancy& occ2) const
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{
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// Since this method is called a lot of time,
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// we retrieve only once the totOcc
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G4int totalOcc1 = occ1.GetTotalOccupancy() ;
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G4int totalOcc2 = occ2.GetTotalOccupancy() ;
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if ( totalOcc1!= totalOcc2)
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{
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return totalOcc1<totalOcc2;
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}
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else
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{
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G4int occupancy1 = -1 ;
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G4int occupancy2 = -1 ;
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const G4int sizeOrbit = occ1.GetSizeOfOrbit() ;
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for (G4int i=0; i<occ1.GetSizeOfOrbit();)
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{
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// Since this method is called a lot of time,
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// we retrieve only once the Occ
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occupancy1 = occ1.GetOccupancy(i);
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occupancy2 = occ2.GetOccupancy(i);
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if (occupancy1 != occupancy2)
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{
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return occupancy1 < occupancy2;
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}
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else
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{
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i++;
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if (i >= sizeOrbit) return false;
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}
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}
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}
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return false;
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}
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};
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inline const G4MoleculeDefinition* G4MolecularConfiguration::GetDefinition() const
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{
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return fMoleculeDefinition;
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}
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inline const G4ElectronOccupancy* G4MolecularConfiguration::GetElectronOccupancy() const
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{
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return fElectronOccupancy ;
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}
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inline void G4MolecularConfiguration::SetDiffusionCoefficient(G4double dynDiffusionCoefficient)
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{
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fDynDiffusionCoefficient = dynDiffusionCoefficient ;
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}
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inline G4double G4MolecularConfiguration::GetDiffusionCoefficient() const
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{
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return fDynDiffusionCoefficient;
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}
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inline void G4MolecularConfiguration::SetDecayTime(G4double dynDecayTime)
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{
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fDynDecayTime = dynDecayTime;
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}
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inline G4double G4MolecularConfiguration::GetDecayTime() const
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{
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return fDynDecayTime;
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}
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inline void G4MolecularConfiguration::SetVanDerVaalsRadius(G4double dynVanDerVaalsRadius)
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{
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fDynVanDerVaalsRadius = dynVanDerVaalsRadius ;
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}
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inline G4double G4MolecularConfiguration::GetVanDerVaalsRadius() const
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{
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return fDynVanDerVaalsRadius;
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}
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inline G4int G4MolecularConfiguration::GetCharge() const
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{
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return fDynCharge ;
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}
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inline void G4MolecularConfiguration::SetMass(G4double aMass)
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{
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fDynMass = aMass ;
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}
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inline G4double G4MolecularConfiguration::GetMass() const
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{
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return fDynMass;
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}
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#endif
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