include/Geant4/G4DNAMolecularMaterial.hh

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 //
0027 // Author: Mathieu Karamitros
0028 //
0029 // We would be very happy hearing from you, send us your feedback! :)
0030 //
0031 // In order for Geant4-DNA to be maintained and still open-source,
0032 // article citations are crucial.
0033 // If you use Geant4-DNA chemistry and you publish papers about your software,
0034 // in addition to the general paper on Geant4-DNA:
0035 //
0036 // Int. J. Model. Simul. Sci. Comput. 1 (2010) 157–178
0037 //
0038 // we would be very happy if you could please also cite the following
0039 // reference papers on chemistry:
0040 //
0041 // J. Comput. Phys. 274 (2014) 841-882
0042 // Prog. Nucl. Sci. Tec. 2 (2011) 503-508
0043
0044 #ifndef G4DNAMolecularMaterial_HH
0045 #define G4DNAMolecularMaterial_HH
0046
0047 #include "globals.hh"
0048 #include "G4ios.hh"
0049 #include <map>
0050 #include <vector>
0051 #include "G4VStateDependent.hh"
0052
0053 class G4Material;
0054 class G4MolecularConfiguration;
0055
0056 /**
0057  * \struct CompareMaterial
0058  * \brief Materials can be described as a derivation of existing "parent"
0059  * materials in order to alter few of their features, such as density.
0060  * \p CompareMaterial compare materials taking into account
0061  * their possible "affiliation".
0062  */
0063 struct CompareMaterial
0064 {
0065   bool operator()(const G4Material* mat1, const G4Material* mat2) const;
0066 };
0067
0068 using ComponentMap = std::map<const G4Material*, G4double, CompareMaterial>;
0069
0070 /**
0071  * \class G4DNAMolecularMaterial
0072  * \brief G4DNAMolecularMaterial builds tables of molecular densities for chosen
0073  * molecular materials. The class handles homogeneous, composite and
0074  * derived materials. A material of interest is labeled as molecular if built
0075  * using the number of atoms rather than the mass fractions.
0076  *
0077  * \details
0078  * - Initialization:
0079  * G4DNAMolecularMaterial is initialized when
0080  *    G4ApplicationState == G4State_Idle.
0081  * It should be initialized on the master thread and used in read-only mode
0082  * during stepping. The singleton is thread-shared.
0083  *
0084  * - For Developers:
0085  * Use GetNumMolPerVolTableFor(molecule) in the concrete implementation of
0086  *  G4VEmModel::Initialise or G4VProcess::PreparePhysicsTable
0087  * at run initialization to retrieve a read-only, thread-safe, table.
0088  * The table is then built on the master thread at initialization time and
0089  * shared between all threads and models.
0090  *
0091  * \note A G4material is labeled as molecular if built using the number of atoms
0092  *
0093  */
0094
0095 class G4DNAMolecularMaterial: public G4VStateDependent
0096 {
0097 public:
0098   G4DNAMolecularMaterial(const G4DNAMolecularMaterial& right) = delete;
0099   G4DNAMolecularMaterial& operator=(const G4DNAMolecularMaterial&) = delete;
0100
0101   static G4DNAMolecularMaterial* Instance();
0102   void Initialize();
0103   void Clear();
0104
0105   G4bool Notify(G4ApplicationState requestedState) override;
0106
0107   //----------------------------------------------------------------------------
0108
0109   /**
0110    * \fn const std::vector<G4double>* \
0111    *     GetDensityTableFor(const G4Material* searchedMaterial) const
0112    * \brief Retrieve a table of volumetric mass densities (mass per unit volume)
0113    * in the G4 unit system for chosen material.
0114    *
0115    * @param[in] searchedMaterial
0116    * The material which you'd like to retrieve the volumic mass
0117    * @pre The \p searchedMaterial used in parameter must be built as a
0118    * molecular material, using the number of atoms rather than the density
0119    * fractions.
0120    * \return
0121    * Pointer to a table of molecular densities for the \p searchedMaterial
0122    * indexed on the (parent) material index.
0123    *
0124    */
0125   const std::vector<G4double>* GetDensityTableFor(const G4Material*) const;
0126
0127   /**
0128    * \fn const std::vector<G4double>* \
0129    *     GetNumMolPerVolTableFor(const G4Material* searchedMaterial) const
0130    * \brief Retrieve a table of molecular densities (number of molecules per
0131    * unit volume) in the G4 unit system for chosen material.
0132    *
0133    * @param[in] searchedMaterial
0134    * The material which you'd like to retrieve the molecular density
0135    * @pre The \p searchedMaterial used in parameter must be built as a
0136    * molecular material, using the number of atoms rather than the density
0137    * fractions.
0138    * \return
0139    * Pointer to a table of molecular densities for the \p searchedMaterial
0140    * indexed on the (parent) material index.
0141    */
0142   const std::vector<G4double>* GetNumMolPerVolTableFor(const G4Material*) const;
0143
0144   inline const std::vector<ComponentMap>* GetMassFractionTable() const{
0145     return fpCompFractionTable;
0146   }
0147   inline const std::vector<ComponentMap>* GetDensityTable() const{
0148     return fpCompDensityTable;
0149   }
0150
0151   //----------------------------------------------------------------------------
0152
0153   G4MolecularConfiguration* GetMolecularConfiguration(const G4Material*) const;
0154
0155   /**
0156    * \fn void SetMolecularConfiguration(const G4Material* material, \
0157    *                                    G4MolecularConfiguration* molConf)
0158    * \brief Associate a molecular configuration to a G4material.
0159    *
0160    * @param[in] material
0161    * Pointer to a G4 material. The material
0162    * does not need to be defined as a molecular material.
0163    * @param[in] molConf
0164    * The molecular configuration corresponding to
0165    * the G4 \p material.
0166    */
0167   void SetMolecularConfiguration(const G4Material*,
0168                                  G4MolecularConfiguration*);
0169
0170   /**
0171    * \fn void SetMolecularConfiguration(const G4Material* material, \
0172    *                                    const G4String& molConf)
0173    * \brief Associate a molecular configuration to a G4material.
0174    *
0175    * @param[in] material
0176    * Pointer to a G4 material. The material
0177    * does not need to be defined as a molecular material.
0178    * @param[in] molConf
0179    * User ID of the molecular configuration corresponding to
0180    * the G4 \p material.
0181    */
0182   void SetMolecularConfiguration(const G4Material*,
0183                                  const G4String&);
0184
0185   /**
0186    * \fn void SetMolecularConfiguration(const G4Material* material, \
0187    *                                    const G4String& molConf)
0188    * \brief Associate a molecular configuration to a G4material.
0189    *
0190    * @param[in] material
0191    * Name of the G4 material. The material
0192    * does not need to be defined as a molecular material.
0193    * @param[in] molConf
0194    * User ID of the molecular configuration corresponding to
0195    * the G4 \p material.
0196    */
0197   void SetMolecularConfiguration(const G4String& materialName,
0198                                  const G4String& molUserIF);
0199
0200   //----------------------------------------------------------------------------
0201
0202   /**
0203    * \brief Deprecated
0204    * \deprecated Will return a G4 fatal exception.
0205    * Use instead GetNumMolPerVolTableFor(molecule) at run
0206    * initialization to retrieve a read-only, thread-safe, table.
0207    * \note A G4material is labeled as molecular if built using
0208    * the number of atoms.
0209    */
0210   G4double GetNumMoleculePerVolumeUnitForMaterial(const G4Material *mat);
0211
0212   /**
0213    * \brief Deprecated
0214    * \deprecated Will return a G4 fatal exception.
0215    * Use instead GetNumMolPerVolTableFor(molecule) at run
0216    * initialization to retrieve a read-only, thread-safe, table.
0217    * \note A G4material is labeled as molecular if built using
0218    * the number of atoms.
0219    */
0220   G4double GetNumMolPerVolForComponentInComposite(const G4Material *composite,
0221                                                   const G4Material *component,
0222                                                   G4double massFraction);
0223
0224 protected:
0225   static G4DNAMolecularMaterial* fInstance;
0226   G4DNAMolecularMaterial();
0227   ~G4DNAMolecularMaterial() override;
0228   void Create();
0229   void InitializeNumMolPerVol();
0230   void InitializeDensity();
0231   void RecordMolecularMaterial(G4Material* parentMaterial,
0232                                G4Material* molecularMaterial,
0233                                G4double fraction);
0234   void SearchMolecularMaterial(G4Material* parentMaterial,
0235                                G4Material* material,
0236                                G4double currentFraction);
0237
0238   void AddMaterial(const G4Material*, G4double fraction);
0239
0240   void PrintNotAMolecularMaterial(const char* methodName,
0241                                   const G4Material* lookForMaterial) const;
0242
0243   // Tables built for all molecular materials at initialization
0244   std::vector<ComponentMap>* fpCompFractionTable;
0245   std::vector<ComponentMap>* fpCompDensityTable;
0246   std::vector<ComponentMap>* fpCompNumMolPerVolTable;
0247
0248   mutable std::map<const G4Material*, std::vector<G4double>*, CompareMaterial>
0249             fAskedDensityTable;
0250   mutable std::map<const G4Material*, std::vector<G4double>*, CompareMaterial>
0251             fAskedNumPerVolTable;
0252   mutable std::map<const G4Material*, G4bool, CompareMaterial> fWarningPrinted;
0253
0254   std::map<G4int /*Material ID*/,
0255            G4MolecularConfiguration*> fMaterialToMolecularConf;
0256
0257   G4bool fIsInitialized;
0258   std::size_t fNMaterials;
0259 };
0260
0261 #endif // G4DNAMolecularMaterial_HH