G4MoleculeTable Class Reference

#include <G4MoleculeTable.hh>

Public Member Functions
virtual	~G4MoleculeTable ()
G4MoleculeDefinition *	CreateMoleculeDefinition (const G4String &userIdentifier, double diffusion_coefficient)
G4MolecularConfiguration *	CreateConfiguration (const G4String &userIdentifier, const G4MoleculeDefinition *molDef, const G4String &configurationLabel, const G4ElectronOccupancy &eOcc)
G4MolecularConfiguration *	CreateConfiguration (const G4String &userIdentifier, G4MoleculeDefinition *, int charge, double diffusion_coefficient=-1)
G4MolecularConfiguration *	CreateConfiguration (const G4String &userIdentifier, G4MoleculeDefinition *)
G4MolecularConfiguration *	CreateConfiguration (const G4String &userIdentifier, G4MoleculeDefinition *, const G4String &configurationLabel, int charge=0)
G4MoleculeDefinition *	GetMoleculeDefinition (const G4String &, bool mustExist=true)
G4MolecularConfiguration *	GetConfiguration (const G4String &, bool mustExist=true)
G4MolecularConfiguration *	GetConfiguration (G4int id)
void	Insert (G4MoleculeDefinition *)
void	Finalize (G4MoleculeDefinition *)
void	Finalize ()
G4MoleculeDefinitionIterator	GetDefintionIterator ()
G4ConfigurationIterator	GetConfigurationIterator ()
void	PrepareMolecularConfiguration ()
int	GetNumberOfDefinedSpecies ()

Static Public Member Functions
static G4MoleculeTable *	Instance ()
static G4MoleculeTable *	GetMoleculeTable ()

Protected Types
using	MoleculeDefTable = std::map<G4String, G4MoleculeDefinition *>

Protected Member Functions
	G4MoleculeTable ()

Protected Attributes
MoleculeDefTable	fMoleculeDefTable
std::unique_ptr< G4MoleculeTableMessenger >	fMoleculeDefTableMessenger

Static Protected Attributes
static G4MoleculeTable *	fpgMoleculeTable

Detailed Description

Definition at line 61 of file G4MoleculeTable.hh.

Member Typedef Documentation

MoleculeDefTable

using G4MoleculeTable::MoleculeDefTable = std::map<G4String, G4MoleculeDefinition *>

protected

Definition at line 134 of file G4MoleculeTable.hh.

Constructor & Destructor Documentation

~G4MoleculeTable()

G4MoleculeTable::~G4MoleculeTable ( )

virtualdefault

G4MoleculeTable()

G4MoleculeTable::G4MoleculeTable ( )

protected

Definition at line 42 of file G4MoleculeTable.cc.

  : fMoleculeDefTableMessenger(new G4MoleculeTableMessenger())
{
}

Referenced by Instance().

Member Function Documentation

CreateConfiguration() [1/4]

G4MolecularConfiguration * G4MoleculeTable::CreateConfiguration	(	const G4String &	userIdentifier,
		const G4MoleculeDefinition *	molDef,
		const G4String &	configurationLabel,
		const G4ElectronOccupancy &	eOcc )

Definition at line 234 of file G4MoleculeTable.cc.

{
  bool alreadyCreated(false);
 
  G4MolecularConfiguration* molConf =
      G4MolecularConfiguration::CreateMolecularConfiguration(userIdentifier,
                                                             molDef,
                                                             configurationLabel,
                                                             eOcc,
                                                             alreadyCreated);
 
  return molConf;
}

CreateConfiguration() [2/4]

G4MolecularConfiguration * G4MoleculeTable::CreateConfiguration	(	const G4String &	userIdentifier,
		G4MoleculeDefinition *	molDef )

Definition at line 174 of file G4MoleculeTable.cc.

{
  bool alreadyCreated(false);
 
  G4MolecularConfiguration* molConf =
      G4MolecularConfiguration::CreateMolecularConfiguration(userIdentifier,
                                                             molDef,
                                                             alreadyCreated);
 
  return molConf;
}

CreateConfiguration() [3/4]

G4MolecularConfiguration * G4MoleculeTable::CreateConfiguration	(	const G4String &	userIdentifier,
		G4MoleculeDefinition *	molDef,
		const G4String &	configurationLabel,
		int	charge = 0 )

Definition at line 190 of file G4MoleculeTable.cc.

{
  bool alreadyCreated(false);
 
  G4MolecularConfiguration* molConf =
      G4MolecularConfiguration::CreateMolecularConfiguration(userIdentifier,
                                                             molDef,
                                                             charge,
                                                             configurationLabel,
                                                             alreadyCreated);
 
  return molConf;
}

CreateConfiguration() [4/4]

G4MolecularConfiguration * G4MoleculeTable::CreateConfiguration	(	const G4String &	userIdentifier,
		G4MoleculeDefinition *	molDef,
		int	charge,
		double	diffusion_coefficient = -1 )

Definition at line 210 of file G4MoleculeTable.cc.

{
  bool alreadyCreated(false);
 
  G4MolecularConfiguration* molConf =
        G4MolecularConfiguration::CreateMolecularConfiguration(userIdentifier,
                                                               molDef,
                                                               charge,
                                                               userIdentifier,
                                                               alreadyCreated);
 
  if(diffusion_coefficient!=-1) // TODO
  {
    molConf->SetDiffusionCoefficient(diffusion_coefficient);
  }
  return molConf;
}

CreateMoleculeDefinition()

G4MoleculeDefinition * G4MoleculeTable::CreateMoleculeDefinition	(	const G4String &	userIdentifier,
		double	diffusion_coefficient )

Definition at line 70 of file G4MoleculeTable.cc.

{
  return new G4MoleculeDefinition(name, -1 /* mass*/,
                                  diffusion_coefficient);
}

Finalize() [1/2]

void G4MoleculeTable::Finalize

(

)

Definition at line 253 of file G4MoleculeTable.cc.

{
  G4MolecularConfiguration::FinalizeAll();
}

Finalize() [2/2]

void G4MoleculeTable::Finalize ( G4MoleculeDefinition * )

inline

Definition at line 115 of file G4MoleculeTable.hh.

{}

Referenced by G4MoleculeDefinition::Finalize(), G4DNAChemistryManager::InitializeThreadSharedData(), and G4DNAChemistryManager::Run().

GetConfiguration() [1/2]

G4MolecularConfiguration * G4MoleculeTable::GetConfiguration	(	const G4String &	name,
		bool	mustExist = true )

Definition at line 106 of file G4MoleculeTable.cc.

{
  G4MolecularConfiguration* species =
      G4MolecularConfiguration::GetMolecularConfiguration(name);
 
  if(species == nullptr && mustExist)
  {
    // exception
    G4ExceptionDescription description;
    description << "The configuration " << name
                << " was not recorded in the table" << G4endl;
    G4Exception("G4MoleculeTable::GetConfiguration",
                "CONF_NOT_CREATED",
                FatalException,
                description);
  }
 
  return species;
}

Referenced by G4MoleculeGun::BuildAndPushTrack(), G4EmDNAChemistry_option1::ConstructMolecule(), G4EmDNAChemistry::ConstructReactionTable(), G4EmDNAChemistry_option1::ConstructReactionTable(), G4EmDNAChemistry_option2::ConstructReactionTable(), G4EmDNAChemistry_option3::ConstructReactionTable(), G4DNAMolecularReactionTable::GetReactionData(), G4ChemEquilibrium::Initialize(), G4DNAMolecularMaterial::SetMolecularConfiguration(), G4DNAMolecularReactionData::SetReactant1(), G4DNAMolecularReactionData::SetReactant2(), and G4DNAMolecularReactionData::SetReactants().

GetConfiguration() [2/2]

G4MolecularConfiguration * G4MoleculeTable::GetConfiguration

(

G4int

id

)

Definition at line 129 of file G4MoleculeTable.cc.

{
  G4MolecularConfiguration* species =
        G4MolecularConfiguration::GetMolecularConfiguration(id);
 
  return species;
}

GetConfigurationIterator()

G4ConfigurationIterator G4MoleculeTable::GetConfigurationIterator

(

)

Definition at line 260 of file G4MoleculeTable.cc.

{
  return G4ConfigurationIterator(G4MolecularConfiguration::GetUserIDTable());
}

Referenced by G4MoleculeCounter::Initialize(), and G4MolecularConfiguration::ScaleAllDiffusionCoefficientsOnWater().

GetDefintionIterator()

G4MoleculeDefinitionIterator G4MoleculeTable::GetDefintionIterator ( )

inline

Definition at line 119 of file G4MoleculeTable.hh.

  {
    return G4MoleculeDefinitionIterator(this->fMoleculeDefTable);
  }

Referenced by G4VUserChemistryList::BuildPhysicsTable(), G4EmDNAChemistry::ConstructProcess(), G4EmDNAChemistry_option1::ConstructProcess(), G4EmDNAChemistry_option2::ConstructProcess(), and G4EmDNAChemistry_option3::ConstructProcess().

GetMoleculeDefinition()

G4MoleculeDefinition * G4MoleculeTable::GetMoleculeDefinition	(	const G4String &	name,
		bool	mustExist = true )

Definition at line 80 of file G4MoleculeTable.cc.

{
  auto it = fMoleculeDefTable.find(name);
  G4MoleculeDefinition* definition(nullptr);
  if (it != fMoleculeDefTable.end())
  {
    definition = it->second;
  }
  else if(mustExist)
  {
    // exception
    G4ExceptionDescription description;
    description << "The molecule definition " << name
                << " was NOT recorded in the table" << G4endl;
    G4Exception("G4MoleculeTable::CreateMoleculeModel",
                "MOLECULE_DEFINITION_NOT_CREATED",
                FatalException,
                description);
  }
  return definition;
}

Referenced by G4MolecularConfiguration::Unserialize().

GetMoleculeTable()

G4MoleculeTable * G4MoleculeTable::GetMoleculeTable ( )

static

Definition at line 62 of file G4MoleculeTable.cc.

{
  return Instance();
}

Referenced by G4DNAMolecularReactionTable::GetReactionData().

GetNumberOfDefinedSpecies()

int G4MoleculeTable::GetNumberOfDefinedSpecies

(

)

Definition at line 267 of file G4MoleculeTable.cc.

{
  return G4MolecularConfiguration::GetNumberOfSpecies();
}

Insert()

void G4MoleculeTable::Insert

(

G4MoleculeDefinition *

moleculeDefinition

)

Definition at line 139 of file G4MoleculeTable.cc.

{
 
  const G4String& name = moleculeDefinition->GetName();
  auto it = fMoleculeDefTable.find(name);
  if (it == fMoleculeDefTable.end())
  {
    fMoleculeDefTable[name] = moleculeDefinition;
  }
  else
  {
    // exception
    G4ExceptionDescription description;
    description << "The molecule definition " << name
                << " was already recorded in the table" << G4endl;
    G4Exception("G4MoleculeTable::CreateMoleculeDefinition",
                "DEFINITION_ALREADY_CREATED", FatalException, description);
  }
}

Referenced by G4MoleculeDefinition::G4MoleculeDefinition().

Instance()

G4MoleculeTable * G4MoleculeTable::Instance ( )

static

Definition at line 54 of file G4MoleculeTable.cc.

{
  if (fpgMoleculeTable == nullptr) fpgMoleculeTable = new G4MoleculeTable;
  return fpgMoleculeTable;
}

Referenced by G4DNAScavengerMaterial::AddNumberMoleculePerVolumeUnitForMaterialConf(), G4DNAMolecularReactionData::AddProduct(), G4MoleculeGun::BuildAndPushTrack(), G4VUserChemistryList::BuildPhysicsTable(), G4ChemDissociationChannels::ConstructDissociationChannels(), G4ChemDissociationChannels_option1::ConstructDissociationChannels(), G4ChemDissociationChannels::ConstructMolecule(), G4ChemDissociationChannels_option1::ConstructMolecule(), G4EmDNAChemistry_option1::ConstructMolecule(), G4EmDNAChemistry_option2::ConstructMolecule(), G4EmDNAChemistry::ConstructProcess(), G4EmDNAChemistry_option1::ConstructProcess(), G4EmDNAChemistry_option2::ConstructProcess(), G4EmDNAChemistry_option3::ConstructProcess(), G4EmDNAChemistry::ConstructReactionTable(), G4EmDNAChemistry_option1::ConstructReactionTable(), G4EmDNAChemistry_option2::ConstructReactionTable(), G4EmDNAChemistry_option3::ConstructReactionTable(), G4MoleculeDefinition::Finalize(), G4MoleculeDefinition::G4MoleculeDefinition(), GetMoleculeTable(), G4ChemEquilibrium::Initialize(), G4MoleculeCounter::Initialize(), G4DNAChemistryManager::InitializeThreadSharedData(), G4DNAChemistryManager::Run(), G4MolecularConfiguration::ScaleAllDiffusionCoefficientsOnWater(), G4DNAMolecularMaterial::SetMolecularConfiguration(), G4DNAMolecularReactionData::SetReactant1(), G4DNAMolecularReactionData::SetReactant2(), G4DNAMolecularReactionData::SetReactants(), and G4MolecularConfiguration::Unserialize().

PrepareMolecularConfiguration()

void G4MoleculeTable::PrepareMolecularConfiguration

(

)

Definition at line 161 of file G4MoleculeTable.cc.

{
  auto it = fMoleculeDefTable.begin();
 
  for(; it != fMoleculeDefTable.end() ; ++it)
  {
    G4MolecularConfiguration::GetOrCreateMolecularConfiguration(it->second);
  }
}

Referenced by G4DNAChemistryManager::InitializeThreadSharedData().

Member Data Documentation

fMoleculeDefTable

MoleculeDefTable G4MoleculeTable::fMoleculeDefTable

protected

Definition at line 136 of file G4MoleculeTable.hh.

Referenced by GetDefintionIterator(), GetMoleculeDefinition(), Insert(), and PrepareMolecularConfiguration().

fMoleculeDefTableMessenger

std::unique_ptr<G4MoleculeTableMessenger> G4MoleculeTable::fMoleculeDefTableMessenger

protected

Definition at line 137 of file G4MoleculeTable.hh.

fpgMoleculeTable

G4MoleculeTable * G4MoleculeTable::fpgMoleculeTable

staticprotected

Definition at line 133 of file G4MoleculeTable.hh.

Referenced by Instance().

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The documentation for this class was generated from the following files:

• G4MoleculeTable.hh
• G4MoleculeTable.cc