Gabriele Cosmo
142 lines
5.4 KiB
C++
142 lines
5.4 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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// Author: Mathieu Karamitros
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// The code is developed in the framework of the ESA AO7146
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//
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// We would be very happy hearing from you, send us your feedback! :)
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//
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// In order for Geant4-DNA to be maintained and still open-source,
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// article citations are crucial.
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// If you use Geant4-DNA chemistry and you publish papers about your software,
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// in addition to the general paper on Geant4-DNA:
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//
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// Int. J. Model. Simul. Sci. Comput. 1 (2010) 157–178
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//
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// we would be very happy if you could please also cite the following
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// reference papers on chemistry:
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//
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// J. Comput. Phys. 274 (2014) 841-882
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// Prog. Nucl. Sci. Tec. 2 (2011) 503-508
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#ifndef G4MOLECULETABLE_HH_
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#define G4MOLECULETABLE_HH_
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#include "globals.hh"
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#include "G4MoleculeIterator.hh"
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#include "G4ElectronOccupancy.hh"
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#include <memory>
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class G4MoleculeDefinition;
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class G4MolecularConfiguration;
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class G4MoleculeTableMessenger;
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using G4MoleculeDefinitionIterator = G4MoleculeIterator<G4MoleculeDefinition>;
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using G4ConfigurationIterator = G4MoleculeIterator<G4MolecularConfiguration>;
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class G4MoleculeTable
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{
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public:
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static G4MoleculeTable* Instance();
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static G4MoleculeTable* GetMoleculeTable();
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virtual ~G4MoleculeTable();
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//____________________________________________________________________________
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// The methods below enable to create G4MoleculeDefinition &
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// G4MolecularConfiguration with a user identifier so that they can be retrieved
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// from this molecule table
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//
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//____________________________________________________________________________
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G4MoleculeDefinition* CreateMoleculeDefinition(const G4String& userIdentifier,
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double diffusion_coefficient);
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//____________________________________________________________________________
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G4MolecularConfiguration*
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CreateConfiguration(const G4String& userIdentifier,
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const G4MoleculeDefinition* molDef,
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const G4String& configurationLabel,
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const G4ElectronOccupancy& eOcc);
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G4MolecularConfiguration*
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CreateConfiguration(const G4String& userIdentifier,
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G4MoleculeDefinition*,
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int charge,
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double diffusion_coefficient = -1);
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G4MolecularConfiguration*
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CreateConfiguration(const G4String& userIdentifier,
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G4MoleculeDefinition*);
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G4MolecularConfiguration*
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CreateConfiguration(const G4String& userIdentifier,
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G4MoleculeDefinition*,
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const G4String& configurationLabel,
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int charge = 0);
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//____________________________________________________________________________
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G4MoleculeDefinition* GetMoleculeDefinition(const G4String&,
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bool mustExist = true);
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G4MolecularConfiguration* GetConfiguration(const G4String&,
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bool mustExist = true);
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G4MolecularConfiguration* GetConfiguration(G4int id);
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//____________________________________________________________________________
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void Insert(G4MoleculeDefinition*);
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void Finalize(G4MoleculeDefinition*){}
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void Finalize();
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//____________________________________________________________________________
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G4MoleculeDefinitionIterator GetDefintionIterator()
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{
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return G4MoleculeDefinitionIterator(this->fMoleculeDefTable);
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}
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G4ConfigurationIterator GetConfigurationIterator();
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void PrepareMolecularConfiguration();
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int GetNumberOfDefinedSpecies();
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protected:
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G4MoleculeTable();
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static G4MoleculeTable* fpgMoleculeTable;
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using MoleculeDefTable = std::map<G4String, G4MoleculeDefinition *>;
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MoleculeDefTable fMoleculeDefTable;
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std::unique_ptr<G4MoleculeTableMessenger> fMoleculeDefTableMessenger;
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};
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#endif /* G4MOLECULETABLE_HH_ */
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