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G4Molecule.hh
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26 // Contact: Mathieu Karamitros (kara (AT) cenbg . in2p3 . fr)
27 //
28 // WARNING : This class is released as a prototype.
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39 //
40 // Int. J. Model. Simul. Sci. Comput. 1 (2010) 157–178
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42 // we would be very happy if you could please also cite the following
43 // reference papers on chemistry:
44 //
45 // J. Comput. Phys. 274 (2014) 841-882
46 // Prog. Nucl. Sci. Tec. 2 (2011) 503-508
47 //
48 // ---------------------------------------------------------------------
49 // GEANT 4 class header file
50 //
51 // History: first implementation, based on G4DynamicParticle
52 // New dependency : G4VUserTrackInformation
53 //
54 // ---------------- G4Molecule ----------------
55 // first design&implementation by Alfonso Mantero, 7 Apr 2009
56 // New developments Alfonso Mantero & Mathieu Karamitros
57 // Oct/Nov 2009 Class Name changed to G4Molecule
58 // Removed dependency from G4DynamicParticle
59 // New constructors :
60 // copy constructor
61 // direct ionized/excited molecule
62 // New methods :
63 // Get : name,atoms' number,nb electrons,decayChannel
64 // PrintState //To get the electronic level and the
65 // corresponding name of the excitation
66 // Kinematic :
67 // BuildTrack,GetKineticEnergy,GetDiffusionVelocity
68 // Change the way dynCharge and eNb is calculated
69 // ---------------------------------------------------------------------
70 
71 #ifndef G4Molecule_h
72 #define G4Molecule_h 1
73 
74 #include "G4IT.hh"
75 #include "G4Allocator.hh"
76 #include "G4MoleculeDefinition.hh"
77 
78 class G4Molecule;
79 template<>
81 
82 class G4Molecule;
86 class G4DynamicParticle;
87 class G4Material;
88 
91 
98 class G4Molecule : public G4IT
99 {
100 
101 public:
102  // With Description
103 
105 
106  //From G4VUserTrackInformation
107  void Print() const;
108 
109  // new/delete operators are overloded to use G4Allocator
110  inline void *operator new(size_t);
111 #ifdef __IBMCPP__
112  inline void *operator new(size_t sz, void* p)
113  {
114  return p;
115  }
116 #endif
117  inline void operator delete(void*);
118 
119  G4Molecule(const G4Molecule&);
120  G4Molecule & operator=(const G4Molecule &right);
121  G4bool operator==(const G4Molecule &right) const;
122  G4bool operator!=(const G4Molecule &right) const;
123  G4bool operator<(const G4Molecule &right) const;
124 
125  operator int() const
126  {
127  return GetMoleculeID();
128  }
129 
130  virtual G4ITType GetITSubType() const
131  {
132  return GetMoleculeID();
133  }
134 
135 public:
136  //------ Constructors --------------------------
140  G4Molecule(G4MoleculeDefinition* pMoleculeDefinition);
141 
142  G4Molecule(G4MoleculeDefinition* pMoleculeDefinition, int charge);
143 
147  G4Molecule(G4MoleculeDefinition* pMoleculeDefinition, G4int, G4int);
148 
153  G4Molecule(G4MoleculeDefinition* pMoleculeDefinition, G4int, G4bool);
154 
156 
157  virtual ~G4Molecule();
158 
159  //-------- Methods -------------------------------
160  //Get from static definition
163  const G4String& GetName() const;
164 
167  const G4String& GetFormatedName() const;
168 
171  G4int GetAtomsNumber() const;
172 
177 
180  void ExciteMolecule(G4int);
181 
184  void IonizeMolecule(G4int);
185 
190  void AddElectron(G4int orbit, G4int n = 1);
191 
194  void RemoveElectron(G4int, G4int number = 1);
195 
198  void MoveOneElectron(G4int /*orbit*/, G4int /*orbit*/);
199 
202  G4double GetNbElectrons() const; //This method can be used to check if the electron s number is physical
203 
206  void PrintState() const;
207 
208  G4Track * BuildTrack(G4double globalTime, const G4ThreeVector& Position);
209 
210  G4double GetKineticEnergy() const;
211 
213 
214  const std::vector<const G4MolecularDissociationChannel*>* GetDissociationChannels() const;
215 
216  G4int GetFakeParticleID() const;
217  G4int GetMoleculeID() const;
218 
219  //-------------Inline functions ---------------------
223  const G4MoleculeDefinition* GetDefinition() const;
224 
225  //methods to set/get changing parameters
226 
228 
234 
238 
242  double temperature) const;
243 
246  void SetDecayTime(G4double);
247 
250  G4double GetDecayTime() const;
251 
256 
261 
264  G4int GetCharge() const;
265 
268  void SetMass(G4double);
269 
272  G4double GetMass() const;
273 
276  const G4String& GetLabel() const;
277 
278  void SetLabel(const G4String& label);
279 
280  void ChangeConfigurationToLabel(const G4String& label);
281 
283 
285 
286  static G4Molecule* GetMolecule(const G4Track*);
287 
288 private:
291  G4Molecule();
293 };
294 
295 #if defined G4EM_ALLOC_EXPORT
297 #else
299 #endif
300 
302 inline void * G4Molecule::operator new(size_t)
304 {
305  if (!aMoleculeAllocator())
306  {
308  }
309  return (void *)aMoleculeAllocator()->MallocSingle();
310 }
311 
313 inline void G4Molecule::operator delete(void * aMolecule)
315 {
316  aMoleculeAllocator()->FreeSingle((G4Molecule *)aMolecule);
317 }
318 
319 #endif