Geant4 Cross Reference |
1 // 2 // ******************************************************************** 3 // * License and Disclaimer * 4 // * * 5 // * The Geant4 software is copyright of the Copyright Holders of * 6 // * the Geant4 Collaboration. It is provided under the terms and * 7 // * conditions of the Geant4 Software License, included in the file * 8 // * LICENSE and available at http://cern.ch/geant4/license . These * 9 // * include a list of copyright holders. * 10 // * * 11 // * Neither the authors of this software system, nor their employing * 12 // * institutes,nor the agencies providing financial support for this * 13 // * work make any representation or warranty, express or implied, * 14 // * regarding this software system or assume any liability for its * 15 // * use. Please see the license in the file LICENSE and URL above * 16 // * for the full disclaimer and the limitation of liability. * 17 // * * 18 // * This code implementation is the result of the scientific and * 19 // * technical work of the GEANT4 collaboration. * 20 // * By using, copying, modifying or distributing the software (or * 21 // * any work based on the software) you agree to acknowledge its * 22 // * use in resulting scientific publications, and indicate your * 23 // * acceptance of all terms of the Geant4 Software license. * 24 // ******************************************************************** 25 // 26 // Author: Mathieu Karamitros 27 28 // The code is developed in the framework of the ESA AO7146 29 // 30 // We would be very happy hearing from you, send us your feedback! :) 31 // 32 // In order for Geant4-DNA to be maintained and still open-source, 33 // article citations are crucial. 34 // If you use Geant4-DNA chemistry and you publish papers about your software, 35 // in addition to the general paper on Geant4-DNA: 36 // 37 // Int. J. Model. Simul. Sci. Comput. 1 (2010) 157–178 38 // 39 // we would be very happy if you could please also cite the following 40 // reference papers on chemistry: 41 // 42 // J. Comput. Phys. 274 (2014) 841-882 43 // Prog. Nucl. Sci. Tec. 2 (2011) 503-508 44 45 #ifndef G4MOLECULETABLE_HH_ 46 #define G4MOLECULETABLE_HH_ 47 48 #include "globals.hh" 49 #include "G4MoleculeIterator.hh" 50 #include "G4ElectronOccupancy.hh" 51 52 #include <memory> 53 54 class G4MoleculeDefinition; 55 class G4MolecularConfiguration; 56 class G4MoleculeTableMessenger; 57 58 using G4MoleculeDefinitionIterator = G4MoleculeIterator<G4MoleculeDefinition>; 59 using G4ConfigurationIterator = G4MoleculeIterator<G4MolecularConfiguration>; 60 61 class G4MoleculeTable 62 { 63 public: 64 static G4MoleculeTable* Instance(); 65 static G4MoleculeTable* GetMoleculeTable(); 66 virtual ~G4MoleculeTable(); 67 68 //____________________________________________________________________________ 69 // The methods below enable to create G4MoleculeDefinition & 70 // G4MolecularConfiguration with a user identifier so that they can be retrieved 71 // from this molecule table 72 // 73 74 //____________________________________________________________________________ 75 76 G4MoleculeDefinition* CreateMoleculeDefinition(const G4String& userIdentifier, 77 double diffusion_coefficient); 78 79 //____________________________________________________________________________ 80 81 G4MolecularConfiguration* 82 CreateConfiguration(const G4String& userIdentifier, 83 const G4MoleculeDefinition* molDef, 84 const G4String& configurationLabel, 85 const G4ElectronOccupancy& eOcc); 86 87 G4MolecularConfiguration* 88 CreateConfiguration(const G4String& userIdentifier, 89 G4MoleculeDefinition*, 90 int charge, 91 double diffusion_coefficient = -1); 92 93 G4MolecularConfiguration* 94 CreateConfiguration(const G4String& userIdentifier, 95 G4MoleculeDefinition*); 96 97 G4MolecularConfiguration* 98 CreateConfiguration(const G4String& userIdentifier, 99 G4MoleculeDefinition*, 100 const G4String& configurationLabel, 101 int charge = 0); 102 103 //____________________________________________________________________________ 104 105 G4MoleculeDefinition* GetMoleculeDefinition(const G4String&, 106 bool mustExist = true); 107 108 G4MolecularConfiguration* GetConfiguration(const G4String&, 109 bool mustExist = true); 110 G4MolecularConfiguration* GetConfiguration(G4int id); 111 112 //____________________________________________________________________________ 113 114 void Insert(G4MoleculeDefinition*); 115 void Finalize(G4MoleculeDefinition*){} 116 void Finalize(); 117 //____________________________________________________________________________ 118 119 G4MoleculeDefinitionIterator GetDefintionIterator() 120 { 121 return G4MoleculeDefinitionIterator(this->fMoleculeDefTable); 122 } 123 124 G4ConfigurationIterator GetConfigurationIterator(); 125 126 void PrepareMolecularConfiguration(); 127 128 int GetNumberOfDefinedSpecies(); 129 130 protected: 131 G4MoleculeTable(); 132 133 static G4MoleculeTable* fpgMoleculeTable; 134 using MoleculeDefTable = std::map<G4String, G4MoleculeDefinition *>; 135 136 MoleculeDefTable fMoleculeDefTable; 137 std::unique_ptr<G4MoleculeTableMessenger> fMoleculeDefTableMessenger; 138 139 }; 140 141 #endif /* G4MOLECULETABLE_HH_ */ 142