// // ******************************************************************** // * License and Disclaimer * // * * // * The Geant4 software is copyright of the Copyright Holders of * // * the Geant4 Collaboration. It is provided under the terms and * // * conditions of the Geant4 Software License, included in the file * // * LICENSE and available at http://cern.ch/geant4/license . These * // * include a list of copyright holders. * // * * // * Neither the authors of this software system, nor their employing * // * institutes,nor the agencies providing financial support for this * // * work make any representation or warranty, express or implied, * // * regarding this software system or assume any liability for its * // * use. Please see the license in the file LICENSE and URL above * // * for the full disclaimer and the limitation of liability. * // * * // * This code implementation is the result of the scientific and * // * technical work of the GEANT4 collaboration. * // * By using, copying, modifying or distributing the software (or * // * any work based on the software) you agree to acknowledge its * // * use in resulting scientific publications, and indicate your * // * acceptance of all terms of the Geant4 Software license. * // ******************************************************************** // // $Id: G4MolecularConfiguration.cc 87375 2014-12-02 08:17:28Z gcosmo $ // // Author: Mathieu Karamitros (kara (AT) cenbg . in2p3 . fr) // // History: // ----------- // 10 Oct 2011 M.Karamitros created // // ------------------------------------------------------------------- #include "G4MolecularConfiguration.hh" #include "G4MoleculeDefinition.hh" #include "G4UIcommand.hh" #include "G4AllocatorList.hh" #include "G4AutoLock.hh" using namespace std; #if defined ( WIN32 ) #define __func__ __FUNCTION__ #endif //______________________________________________________________ // G4MolecularConfigurationManager typedef G4MolecularConfiguration::G4MolecularConfigurationManager MolecularConfigurationManager; MolecularConfigurationManager* G4MolecularConfiguration::fgManager = 0; G4Mutex MolecularConfigurationManager::fManagerCreationMutex; G4MolecularConfiguration::G4MolecularConfigurationManager* G4MolecularConfiguration::GetManager() { if (!fgManager) { G4AutoLock lock(&MolecularConfigurationManager::fManagerCreationMutex); if (!fgManager) // double check for MT { fgManager = new G4MolecularConfiguration::G4MolecularConfigurationManager; } lock.unlock(); } return fgManager; } G4MolecularConfiguration:: G4MolecularConfigurationManager::~G4MolecularConfigurationManager() { // G4cout << "Does G4AllocatorList exists= "; // G4cout << (G4AllocatorList::GetAllocatorListIfExist() ? "true":"false") // << G4endl; G4MolecularConfigurationManager::MolecularConfigurationTable::iterator it1; std::map::iterator it2; for (it1 = fTable.begin(); it1 != fTable.end(); it1++) { for (it2 = it1->second.begin(); it2 != it1->second.end(); it2++) { if (it2->second) { delete it2->second; } } } fTable.clear(); fgManager = 0; } //______________________________________________________________ // G4MolecularConfigurationManager G4int G4MolecularConfiguration:: G4MolecularConfigurationManager:: SetMolecularConfiguration(const G4MoleculeDefinition* molDef, const G4ElectronOccupancy& eOcc, G4MolecularConfiguration* molConf) { G4AutoLock lock(&fMoleculeCreationMutex); fTable[molDef][eOcc] = molConf; fLastMoleculeID++; lock.unlock(); return fLastMoleculeID; } const G4ElectronOccupancy* G4MolecularConfiguration::G4MolecularConfigurationManager:: FindCommonElectronOccupancy( const G4MoleculeDefinition* molDef, const G4ElectronOccupancy& eOcc) { std::map::iterator it; G4AutoLock lock(&fMoleculeCreationMutex); it = fTable[molDef].find(eOcc); lock.unlock(); if (it == fTable[molDef].end()) { // TODO = handle exception ? return 0; } return &(it->first); } G4MolecularConfiguration* G4MolecularConfiguration::G4MolecularConfigurationManager:: GetMolecularConfiguration(const G4MoleculeDefinition* molDef, const G4ElectronOccupancy& eOcc) { G4AutoLock lock(&fMoleculeCreationMutex); G4MolecularConfiguration* output = fTable[molDef][eOcc]; lock.unlock(); return output; } G4int G4MolecularConfiguration::G4MolecularConfigurationManager:: SetMolecularConfiguration(const G4MoleculeDefinition* molDef, int charge, G4MolecularConfiguration* molConf) { G4AutoLock lock(&fMoleculeCreationMutex); fChargeTable[molDef][charge] = molConf; fLastMoleculeID++; lock.unlock(); return fLastMoleculeID; } G4MolecularConfiguration* G4MolecularConfiguration::G4MolecularConfigurationManager:: GetMolecularConfiguration(const G4MoleculeDefinition* molDef, int charge) { G4AutoLock lock(&fMoleculeCreationMutex); G4MolecularConfiguration* output = fChargeTable[molDef][charge]; lock.unlock(); return output; } //______________________________________________________________ // Static method in G4MolecularConfiguration G4MolecularConfiguration* G4MolecularConfiguration::GetMolecularConfiguration(const G4MoleculeDefinition* molDef) { if (molDef->GetGroundStateElectronOccupancy()) { const G4ElectronOccupancy& elecOcc = *molDef ->GetGroundStateElectronOccupancy(); G4MolecularConfiguration* molConf = GetManager()->GetMolecularConfiguration( molDef, elecOcc); if (molConf) { return molConf; } else { G4MolecularConfiguration* newConf = new G4MolecularConfiguration(molDef, elecOcc); return newConf; } } else { return GetMolecularConfiguration(molDef, molDef->GetCharge()); } } G4MolecularConfiguration* G4MolecularConfiguration:: GetMolecularConfiguration(const G4MoleculeDefinition* molDef, const G4ElectronOccupancy& elecOcc) { G4MolecularConfiguration* molConf = GetManager()->GetMolecularConfiguration( molDef, elecOcc); if (molConf) { return molConf; } else { G4MolecularConfiguration* newConf = new G4MolecularConfiguration(molDef, elecOcc); return newConf; } } G4MolecularConfiguration* G4MolecularConfiguration::GetMolecularConfiguration(const G4MoleculeDefinition* molDef, int charge) { G4MolecularConfiguration* molConf = GetManager()->GetMolecularConfiguration( molDef, charge); if (molConf) { return molConf; } else { G4MolecularConfiguration* newConf = new G4MolecularConfiguration(molDef, charge); return newConf; } } void G4MolecularConfiguration::DeleteManager() { G4AutoLock lock(&MolecularConfigurationManager::fManagerCreationMutex); if (fgManager) delete fgManager; fgManager = 0; lock.unlock(); } //______________________________________________________________ // G4MolecularConfiguration G4MolecularConfiguration::G4MolecularConfiguration(const G4MoleculeDefinition* moleculeDef, const G4ElectronOccupancy& elecOcc) { fMoleculeDefinition = moleculeDef; fMoleculeID = GetManager()->SetMolecularConfiguration(moleculeDef, elecOcc, this); fElectronOccupancy = GetManager()->FindCommonElectronOccupancy(moleculeDef, elecOcc); /* fgManager->fTable[fMoleculeDefinition][elecOcc] = this; std::map::iterator it ; it = fgManager->fTable[moleculeDef].find(elecOcc); fElectronOccupancy = &(it->first); */ fDynCharge = fMoleculeDefinition->GetNbElectrons() - fElectronOccupancy->GetTotalOccupancy() + moleculeDef->GetCharge(); fDynMass = fMoleculeDefinition->GetMass(); fDynDiffusionCoefficient = fMoleculeDefinition->GetDiffusionCoefficient(); fDynVanDerVaalsRadius = fMoleculeDefinition->GetVanDerVaalsRadius(); fDynDecayTime = fMoleculeDefinition->GetDecayTime(); fName = fMoleculeDefinition->GetName(); fName += "^"; fName += G4UIcommand::ConvertToString(fDynCharge); fFormatedName = fMoleculeDefinition->GetFormatedName(); fFormatedName += "^"; fFormatedName += "{"; fFormatedName += G4UIcommand::ConvertToString(fDynCharge); fFormatedName += "}"; } G4MolecularConfiguration::G4MolecularConfiguration(const G4MoleculeDefinition* moleculeDef, int charge) { fMoleculeDefinition = moleculeDef; fMoleculeID = GetManager()->SetMolecularConfiguration(moleculeDef, charge, this); fElectronOccupancy = 0; fDynCharge = charge; fDynMass = fMoleculeDefinition->GetMass(); fDynDiffusionCoefficient = fMoleculeDefinition->GetDiffusionCoefficient(); fDynVanDerVaalsRadius = fMoleculeDefinition->GetVanDerVaalsRadius(); fDynDecayTime = fMoleculeDefinition->GetDecayTime(); fName = fMoleculeDefinition->GetName(); fName += "^"; fName += G4UIcommand::ConvertToString(fDynCharge); fFormatedName = fMoleculeDefinition->GetFormatedName(); fFormatedName += "^"; fFormatedName += "{"; fFormatedName += G4UIcommand::ConvertToString(fDynCharge); fFormatedName += "}"; } G4MolecularConfiguration::~G4MolecularConfiguration() { if (fgManager) fgManager->RemoveMolecularConfigurationFromTable(this); // if (G4AllocatorList::GetAllocatorListIfExist()) // { // if (fElectronOccupancy) // { // delete fElectronOccupancy; // fElectronOccupancy = 0; // } // } } G4MolecularConfiguration* G4MolecularConfiguration::ChangeConfiguration(const G4ElectronOccupancy& newElectronOccupancy) { G4MolecularConfiguration* output = GetManager()->GetMolecularConfiguration( fMoleculeDefinition, newElectronOccupancy); if (!output) { output = new G4MolecularConfiguration(fMoleculeDefinition, newElectronOccupancy); } return output; } G4MolecularConfiguration* G4MolecularConfiguration::ChangeConfiguration(int charge) { G4MolecularConfiguration* output = GetManager()->GetMolecularConfiguration( fMoleculeDefinition, charge); if (!output) { output = new G4MolecularConfiguration(fMoleculeDefinition, charge); } return output; } G4MolecularConfiguration& G4MolecularConfiguration::operator=(G4MolecularConfiguration& right) { if (&right == this) return *this; return *this; } /** Method used in Geant4-DNA to excite water molecules */ G4MolecularConfiguration* G4MolecularConfiguration::ExciteMolecule(G4int ExcitedLevel) { CheckElectronOccupancy(__func__); G4ElectronOccupancy newElectronOccupancy(*fElectronOccupancy); newElectronOccupancy.RemoveElectron(ExcitedLevel, 1); newElectronOccupancy.AddElectron(5, 1); return ChangeConfiguration(newElectronOccupancy); } /** Method used in Geant4-DNA to ionize water molecules */ G4MolecularConfiguration* G4MolecularConfiguration::IonizeMolecule(G4int IonizedLevel) { CheckElectronOccupancy(__func__); G4ElectronOccupancy newElectronOccupancy(*fElectronOccupancy); if (newElectronOccupancy.GetOccupancy(IonizedLevel) != 0) { newElectronOccupancy.RemoveElectron(IonizedLevel, 1); } else { G4String errMsg = "There is no electron on the orbit " + G4UIcommand::ConvertToString(IonizedLevel) + " you want to free. The molecule's name you want to ionized is " + GetName(); G4Exception("G4Molecule::IonizeMolecule", "", FatalErrorInArgument, errMsg); PrintState(); } // DEBUG // PrintState(); return ChangeConfiguration(newElectronOccupancy); } G4MolecularConfiguration* G4MolecularConfiguration::AddElectron(G4int orbit, G4int number) { CheckElectronOccupancy(__func__); G4ElectronOccupancy newElectronOccupancy(*fElectronOccupancy); newElectronOccupancy.AddElectron(orbit, number); return ChangeConfiguration(newElectronOccupancy); } G4MolecularConfiguration* G4MolecularConfiguration::RemoveElectron(G4int orbit, G4int number) { CheckElectronOccupancy(__func__); G4ElectronOccupancy newElectronOccupancy(*fElectronOccupancy); if (newElectronOccupancy.GetOccupancy(orbit) != 0) { newElectronOccupancy.RemoveElectron(orbit, number); } else { G4String errMsg = "There is already no electron into the orbit " + G4UIcommand::ConvertToString(orbit) + " you want to free. The molecule's name is " + GetName(); G4Exception("G4Molecule::RemoveElectron", "", JustWarning, errMsg); PrintState(); } return ChangeConfiguration(newElectronOccupancy); } G4MolecularConfiguration* G4MolecularConfiguration::MoveOneElectron(G4int orbitToFree, G4int orbitToFill) { CheckElectronOccupancy(__func__); G4ElectronOccupancy newElectronOccupancy(*fElectronOccupancy); if (newElectronOccupancy.GetOccupancy(orbitToFree) >= 1) { newElectronOccupancy.RemoveElectron(orbitToFree, 1); newElectronOccupancy.AddElectron(orbitToFill, 1); } else { G4String errMsg = "There is no electron on the orbit " + G4UIcommand::ConvertToString(orbitToFree) + " you want to free. The molecule's name is " + GetName(); G4Exception("G4Molecule::MoveOneElectron", "", FatalErrorInArgument, errMsg); PrintState(); } return ChangeConfiguration(newElectronOccupancy); } const G4String& G4MolecularConfiguration::GetName() const { // if (fName.isNull()) // { // fName = fMoleculeDefinition->GetName(); // fName += "^"; // // fName+= "{"; // fName += G4UIcommand::ConvertToString(fDynCharge); // // fName+= "}"; // } return fName; } const G4String& G4MolecularConfiguration::GetFormatedName() const { // if (fFormatedName.isNull()) // { // fFormatedName = fMoleculeDefinition->GetFormatedName(); // fFormatedName += "^"; // fFormatedName += "{"; // fFormatedName += G4UIcommand::ConvertToString(fDynCharge); // fFormatedName += "}"; // } return fFormatedName; } G4int G4MolecularConfiguration::GetAtomsNumber() const { return fMoleculeDefinition->GetAtomsNumber(); } G4double G4MolecularConfiguration::GetNbElectrons() const { CheckElectronOccupancy(__func__); return fElectronOccupancy->GetTotalOccupancy(); } void G4MolecularConfiguration::PrintState() const { if (fElectronOccupancy) { G4cout << "--------------Print electronic state of " << GetName() << "---------------" << G4endl; fElectronOccupancy->DumpInfo(); if(fElectronOccupancy==fMoleculeDefinition->GetGroundStateElectronOccupancy()) { G4cout<<"At ground state"<GetDecayTable()) G4cout<<"Transition :"<<(fMoleculeDefinition->GetDecayTable())->GetExcitedState(fElectronOccupancy)<* G4MolecularConfiguration::GetDecayChannel() const { if (fElectronOccupancy == 0) return 0; return fMoleculeDefinition->GetDecayChannels(fElectronOccupancy); } G4int G4MolecularConfiguration::GetFakeParticleID() const { if (fMoleculeDefinition) return fMoleculeDefinition->GetPDGEncoding(); else G4Exception("G4Molecule::GetMoleculeID", "", FatalErrorInArgument, "You should first enter a molecule defintion"); return INT_MAX; } const char* removePath(const char* path) { const char* pDelimeter = strrchr(path, '\\'); if (pDelimeter) path = pDelimeter + 1; pDelimeter = strrchr(path, '/'); if (pDelimeter) path = pDelimeter + 1; return path; } void G4MolecularConfiguration::CheckElectronOccupancy(const char* function) const { if (fElectronOccupancy == 0) { G4String functionName(function); G4ExceptionDescription description; description << "No G4ElectronOccupancy was defined for molecule definition : " << fMoleculeDefinition->GetName() << ". The definition was probably defined using the charge state, rather than electron state."; G4Exception(functionName, "", FatalErrorInArgument, description); } } void G4MolecularConfiguration::G4MolecularConfigurationManager:: RemoveMolecularConfigurationFromTable(G4MolecularConfiguration* configuration) { MolecularConfigurationTable::iterator it1 = fTable.find( configuration->GetDefinition()); MolecularConfigurationTable::iterator end = fTable.end(); if (it1 == end) return; std::map::iterator it2 = it1->second.find(*configuration->GetElectronOccupancy()); if (it2 == it1->second.end()) return; it2->second = 0; // it1->second.erase(it2); configuration->fElectronOccupancy = 0; }