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0001 // 0002 // ******************************************************************** 0003 // * License and Disclaimer * 0004 // * * 0005 // * The Geant4 software is copyright of the Copyright Holders of * 0006 // * the Geant4 Collaboration. It is provided under the terms and * 0007 // * conditions of the Geant4 Software License, included in the file * 0008 // * LICENSE and available at http://cern.ch/geant4/license . These * 0009 // * include a list of copyright holders. * 0010 // * * 0011 // * Neither the authors of this software system, nor their employing * 0012 // * institutes,nor the agencies providing financial support for this * 0013 // * work make any representation or warranty, express or implied, * 0014 // * regarding this software system or assume any liability for its * 0015 // * use. Please see the license in the file LICENSE and URL above * 0016 // * for the full disclaimer and the limitation of liability. * 0017 // * * 0018 // * This code implementation is the result of the scientific and * 0019 // * technical work of the GEANT4 collaboration. * 0020 // * By using, copying, modifying or distributing the software (or * 0021 // * any work based on the software) you agree to acknowledge its * 0022 // * use in resulting scientific publications, and indicate your * 0023 // * acceptance of all terms of the Geant4 Software license. * 0024 // ******************************************************************** 0025 // 0026 // Author: Mathieu Karamitros 0027 0028 // The code is developed in the framework of the ESA AO7146 0029 // 0030 // We would be very happy hearing from you, send us your feedback! :) 0031 // 0032 // In order for Geant4-DNA to be maintained and still open-source, 0033 // article citations are crucial. 0034 // If you use Geant4-DNA chemistry and you publish papers about your software, 0035 // in addition to the general paper on Geant4-DNA: 0036 // 0037 // Int. J. Model. Simul. Sci. Comput. 1 (2010) 157–178 0038 // 0039 // we would be very happy if you could please also cite the following 0040 // reference papers on chemistry: 0041 // 0042 // J. Comput. Phys. 274 (2014) 841-882 0043 // Prog. Nucl. Sci. Tec. 2 (2011) 503-508 0044 0045 #ifndef G4MOLECULETABLE_HH_ 0046 #define G4MOLECULETABLE_HH_ 0047 0048 #include "globals.hh" 0049 #include "G4MoleculeIterator.hh" 0050 #include "G4ElectronOccupancy.hh" 0051 0052 #include <memory> 0053 0054 class G4MoleculeDefinition; 0055 class G4MolecularConfiguration; 0056 class G4MoleculeTableMessenger; 0057 0058 using G4MoleculeDefinitionIterator = G4MoleculeIterator<G4MoleculeDefinition>; 0059 using G4ConfigurationIterator = G4MoleculeIterator<G4MolecularConfiguration>; 0060 0061 class G4MoleculeTable 0062 { 0063 public: 0064 static G4MoleculeTable* Instance(); 0065 static G4MoleculeTable* GetMoleculeTable(); 0066 virtual ~G4MoleculeTable(); 0067 0068 //____________________________________________________________________________ 0069 // The methods below enable to create G4MoleculeDefinition & 0070 // G4MolecularConfiguration with a user identifier so that they can be retrieved 0071 // from this molecule table 0072 // 0073 0074 //____________________________________________________________________________ 0075 0076 G4MoleculeDefinition* CreateMoleculeDefinition(const G4String& userIdentifier, 0077 double diffusion_coefficient); 0078 0079 //____________________________________________________________________________ 0080 0081 G4MolecularConfiguration* 0082 CreateConfiguration(const G4String& userIdentifier, 0083 const G4MoleculeDefinition* molDef, 0084 const G4String& configurationLabel, 0085 const G4ElectronOccupancy& eOcc); 0086 0087 G4MolecularConfiguration* 0088 CreateConfiguration(const G4String& userIdentifier, 0089 G4MoleculeDefinition*, 0090 int charge, 0091 double diffusion_coefficient = -1); 0092 0093 G4MolecularConfiguration* 0094 CreateConfiguration(const G4String& userIdentifier, 0095 G4MoleculeDefinition*); 0096 0097 G4MolecularConfiguration* 0098 CreateConfiguration(const G4String& userIdentifier, 0099 G4MoleculeDefinition*, 0100 const G4String& configurationLabel, 0101 int charge = 0); 0102 0103 //____________________________________________________________________________ 0104 0105 G4MoleculeDefinition* GetMoleculeDefinition(const G4String&, 0106 bool mustExist = true); 0107 0108 G4MolecularConfiguration* GetConfiguration(const G4String&, 0109 bool mustExist = true); 0110 G4MolecularConfiguration* GetConfiguration(G4int id); 0111 0112 //____________________________________________________________________________ 0113 0114 void Insert(G4MoleculeDefinition*); 0115 void Finalize(G4MoleculeDefinition*){} 0116 void Finalize(); 0117 //____________________________________________________________________________ 0118 0119 G4MoleculeDefinitionIterator GetDefintionIterator() 0120 { 0121 return G4MoleculeDefinitionIterator(this->fMoleculeDefTable); 0122 } 0123 0124 G4ConfigurationIterator GetConfigurationIterator(); 0125 0126 void PrepareMolecularConfiguration(); 0127 0128 int GetNumberOfDefinedSpecies(); 0129 0130 protected: 0131 G4MoleculeTable(); 0132 0133 static G4MoleculeTable* fpgMoleculeTable; 0134 using MoleculeDefTable = std::map<G4String, G4MoleculeDefinition *>; 0135 0136 MoleculeDefTable fMoleculeDefTable; 0137 std::unique_ptr<G4MoleculeTableMessenger> fMoleculeDefTableMessenger; 0138 0139 }; 0140 0141 #endif /* G4MOLECULETABLE_HH_ */
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