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00050 #include "G4Molecule.hh"
00051 #include "G4MolecularConfiguration.hh"
00052 #include "Randomize.hh"
00053 #include "G4PhysicalConstants.hh"
00054 #include "G4SystemOfUnits.hh"
00055 #include "G4Track.hh"
00056 #include "G4MoleculeCounter.hh"
00057
00058 using namespace std;
00059
00060 double G4Molecule::fgTemperature = 310*kelvin;
00061
00062
00063 ITImp(G4Molecule)
00064
00065 G4Allocator<G4Molecule> aMoleculeAllocator;
00066
00067 G4Molecule* GetMolecule(const G4Track& track)
00068 {
00069 return (G4Molecule*)(GetIT(track));
00070 }
00071
00072 G4Molecule* GetMolecule(const G4Track* track)
00073 {
00074 return (G4Molecule*)(GetIT(track));
00075 }
00076
00077 void G4Molecule::Print() const
00078 {
00079 G4cout<<"The user track information is a molecule"<<G4endl;
00080 }
00081
00082 G4Molecule::G4Molecule(const G4Molecule& right) :
00083 G4VUserTrackInformation("G4Molecule"), G4IT(right)
00084 {
00085 Init();
00086 fMolecularConfiguration = right . fMolecularConfiguration;
00087 }
00088
00089 G4Molecule& G4Molecule::operator=(const G4Molecule& right)
00090 {
00091 if (&right==this) return *this;
00092 Init();
00093 fMolecularConfiguration = right . fMolecularConfiguration;
00094 return *this;
00095 }
00096
00097 G4bool G4Molecule::operator==(const G4Molecule& right) const
00098 {
00099 if(fMolecularConfiguration==right.fMolecularConfiguration)
00100 {
00101 return true;
00102 }
00103 return false;
00104 }
00105
00106 G4bool G4Molecule::operator!=(const G4Molecule& right) const
00107 {
00108 return !(*this == right);
00109 }
00110
00115
00116 G4bool G4Molecule::operator<(const G4Molecule& right) const
00117 {
00118 return fMolecularConfiguration < right.fMolecularConfiguration ;
00119 }
00121 void G4Molecule::Init()
00122 {
00123 fMolecularConfiguration = 0 ;
00124 fDynamicParticle = 0;
00125 }
00126
00128
00130
00131 G4Molecule::G4Molecule() : G4VUserTrackInformation("G4Molecule"), G4IT()
00133 {
00134 Init();
00135 }
00136
00138 G4Molecule::~G4Molecule()
00140 {
00141 if(fpTrack!=NULL)
00142 {
00143 if(G4MoleculeCounter::GetMoleculeCounter()->InUse())
00144 {
00145 G4MoleculeCounter::GetMoleculeCounter()->RemoveAMoleculeAtTime(*this,
00146 fpTrack->GetGlobalTime());
00147 }
00148 fpTrack = 0;
00149 }
00150 fMolecularConfiguration = 0;
00151 fDynamicParticle = 0;
00152
00153
00154 }
00155
00159
00160 G4Molecule::G4Molecule(G4MoleculeDefinition * moleculeDefinition) :
00161 G4VUserTrackInformation("G4Molecule"), G4IT()
00163 {
00164 Init();
00165 fMolecularConfiguration = G4MolecularConfiguration::GetMolecularConfiguration(moleculeDefinition);
00166 }
00167
00172
00173 G4Molecule::G4Molecule(G4MoleculeDefinition * moleculeDefinition, G4int OrbitalToFree, G4int OrbitalToFill):
00174 G4VUserTrackInformation("G4Molecule"), G4IT()
00176 {
00177 Init();
00178
00179 G4ElectronOccupancy dynElectronOccupancy (*moleculeDefinition->GetGroundStateElectronOccupancy());
00180
00181 if (OrbitalToFill != 0)
00182 {
00183 dynElectronOccupancy.RemoveElectron(OrbitalToFree-1,1);
00184 dynElectronOccupancy.AddElectron(OrbitalToFill-1,1);
00185
00186 }
00187
00188 if (OrbitalToFill == 0)
00189 {
00190 dynElectronOccupancy.RemoveElectron(OrbitalToFree-1,1);
00191
00192 }
00193
00194 fMolecularConfiguration = G4MolecularConfiguration::GetMolecularConfiguration(moleculeDefinition, dynElectronOccupancy);
00195 }
00196
00202 G4Molecule::G4Molecule(G4MoleculeDefinition * moleculeDefinition, G4int Level, G4bool Excitation):
00203 G4VUserTrackInformation("G4Molecule"), G4IT()
00204 {
00205 Init();
00206
00207 G4ElectronOccupancy dynElectronOccupancy (*moleculeDefinition->GetGroundStateElectronOccupancy());
00208
00209 if (Excitation == true)
00210 {
00211 dynElectronOccupancy.RemoveElectron(Level,1);
00212 dynElectronOccupancy.AddElectron(5,1);
00213
00214 }
00215
00216 if (Excitation == false)
00217 {
00218 dynElectronOccupancy.RemoveElectron(Level,1);
00219
00220 }
00221
00222 fMolecularConfiguration = G4MolecularConfiguration::GetMolecularConfiguration(moleculeDefinition, dynElectronOccupancy);
00223 }
00224
00225 void G4Molecule::SetElectronOccupancy(const G4ElectronOccupancy* occ)
00226 {
00227 fMolecularConfiguration = G4MolecularConfiguration::GetMolecularConfiguration(fMolecularConfiguration->GetDefinition(), *occ);
00228 }
00229
00232 void G4Molecule::ExciteMolecule(G4int ExcitedLevel)
00233 {
00234 fMolecularConfiguration = fMolecularConfiguration->ExciteMolecule(ExcitedLevel);
00235 }
00236
00239 void G4Molecule::IonizeMolecule(G4int IonizedLevel)
00240 {
00241 fMolecularConfiguration = fMolecularConfiguration->IonizeMolecule(IonizedLevel);
00242 }
00243
00244 void G4Molecule::AddElectron(G4int orbit, G4int number)
00245 {
00246 fMolecularConfiguration = fMolecularConfiguration->AddElectron(orbit,number);
00247 }
00248
00249 void G4Molecule::RemoveElectron(G4int orbit,G4int number)
00250 {
00251 fMolecularConfiguration = fMolecularConfiguration->RemoveElectron(orbit,number);
00252 }
00253
00254 void G4Molecule::MoveOneElectron(G4int orbitToFree,G4int orbitToFill)
00255 {
00256 fMolecularConfiguration = fMolecularConfiguration->MoveOneElectron(orbitToFree,orbitToFill);
00257 }
00258
00259 const G4String& G4Molecule::GetName() const
00260 {
00261 return fMolecularConfiguration->GetName();
00262 }
00263
00264 G4int G4Molecule::GetAtomsNumber() const
00265 {
00266 return fMolecularConfiguration->GetAtomsNumber();
00267 }
00268
00269 G4double G4Molecule::GetNbElectrons() const
00270 {
00271 return fMolecularConfiguration->GetNbElectrons();
00272 }
00273
00274 void G4Molecule::PrintState() const
00275 {
00276 fMolecularConfiguration->PrintState();
00277 }
00278
00279 G4Track * G4Molecule::BuildTrack(G4double globalTime, const G4ThreeVector& Position)
00280 {
00281 if(fpTrack != 0)
00282 {
00283 G4Exception("G4Molecule::BuildTrack","Molecule001",
00284 FatalErrorInArgument,"A track was already assigned to this molecule");
00285 }
00286
00287
00288
00289 G4double costheta = (2*G4UniformRand()-1);
00290 G4double theta = acos (costheta);
00291 G4double phi = 2*pi*G4UniformRand();
00292
00293 G4double xMomentum = cos(phi)* sin(theta);
00294 G4double yMomentum = sin(theta)*sin(phi);
00295 G4double zMomentum = costheta;
00296
00297 G4ThreeVector MomentumDirection(xMomentum, yMomentum, zMomentum);
00298 G4double KineticEnergy = GetKineticEnergy();
00299
00300 fDynamicParticle = new G4DynamicParticle(fMolecularConfiguration->GetDefinition(),
00301 MomentumDirection,
00302 KineticEnergy);
00303
00304 if(G4MoleculeCounter::GetMoleculeCounter()->InUse())
00305 G4MoleculeCounter::GetMoleculeCounter()->AddAMoleculeAtTime(*this,globalTime);
00306
00307
00308 fpTrack = new G4Track(fDynamicParticle, globalTime, Position);
00309 fpTrack -> SetUserInformation (this);
00310
00311 return fpTrack;
00312 }
00313
00314 G4double G4Molecule::GetKineticEnergy() const
00315 {
00317
00318 double v = GetDiffusionVelocity();
00319 double E = (fMolecularConfiguration->GetMass()/(c_squared))*(v*v)/2.;
00321 return E;
00322 }
00323
00324 G4double G4Molecule::GetDiffusionVelocity() const
00325 {
00326 double moleculeMass = fMolecularConfiguration->GetMass()/(c_squared);
00327
00329
00331
00332
00333
00335
00336 return sqrt(3*k_Boltzmann*fgTemperature/moleculeMass);
00338
00339
00340
00341
00342 }
00343
00344
00345 const vector <const G4MolecularDecayChannel*>* G4Molecule::GetDecayChannel() const
00346 {
00347 return fMolecularConfiguration->GetDecayChannel();
00348 }
00349
00350 G4int G4Molecule::GetMoleculeID() const
00351 {
00352 return fMolecularConfiguration->GetMoleculeID();
00353 }
00354
00355 void G4Molecule::SetDecayTime(G4double dynDecayTime)
00356 {
00357 fMolecularConfiguration->SetDecayTime(dynDecayTime);
00358 }
00359
00360 G4double G4Molecule::GetDecayTime() const
00361 {
00362 return fMolecularConfiguration->GetDecayTime();
00363 }
00364
00365 void G4Molecule::SetVanDerVaalsRadius(G4double dynVanDerVaalsRadius)
00366 {
00367 fMolecularConfiguration->SetVanDerVaalsRadius(dynVanDerVaalsRadius);
00368 }
00369
00370 G4double G4Molecule::GetVanDerVaalsRadius() const
00371 {
00372 return fMolecularConfiguration->GetVanDerVaalsRadius();
00373 }
00374
00375 G4int G4Molecule::GetCharge() const
00376 {
00377 return fMolecularConfiguration->GetCharge() ;
00378 }
00379
00380 void G4Molecule::SetMass(G4double aMass)
00381 {
00382 fMolecularConfiguration->SetMass(aMass);
00383 }
00384
00385 G4double G4Molecule::GetMass() const
00386 {
00387 return fMolecularConfiguration->GetMass();
00388 }
00389
00390 const G4ElectronOccupancy* G4Molecule::GetElectronOccupancy() const
00391 {
00392 return fMolecularConfiguration->GetElectronOccupancy();
00393 }
00394
00395 const G4MoleculeDefinition* G4Molecule::GetDefinition() const
00396 {
00397 return fMolecularConfiguration->GetDefinition();
00398 }
00399
00400 void G4Molecule::SetDiffusionCoefficient(G4double dynDiffusionCoefficient)
00401 {
00402 fMolecularConfiguration->SetDiffusionCoefficient(dynDiffusionCoefficient);
00403 }
00404
00405 G4double G4Molecule::GetDiffusionCoefficient() const
00406 {
00407 return fMolecularConfiguration->GetDiffusionCoefficient();
00408 }