CanonicalEnsemble Class Reference

Inheritance diagram for CanonicalEnsemble:

Public Member Functions
virtual void	readXML (XMLfileUnits &xmlconfig) override
unsigned long	N () override
	Returns the global number of Molecules of the ensemble. More...
double	V () override
	Returns the global volume of the ensemble. More...
double	T () override
	Returns the global Temperature of the ensemble. More...
double	mu () override
	Returns the global chemical potential of the ensemble. More...
double	p () override
	Returns the global presure of the ensemble. More...
double	E () override
	Returns the global energy of the ensemble. More...
void	updateGlobalVariable (ParticleContainer *particleContainer, GlobalVariable variable) override
	Calculate global variables. More...
void	beforeThermostat (unsigned long simstep, unsigned long initStatistics) override
Public Member Functions inherited from Ensemble
DomainBase *&	domain ()
Component *	getComponent (int cid)
Component *	getComponent (std::string name)
std::vector< Component > *	getComponents ()
void	addComponent (Component &component)
void	setComponentLookUpIDs ()
	prepare the _compIDs used by the Vectorized*CellProcessors
int	getType ()
virtual std::list< ChemicalPotential > *	getLmu ()
virtual void	initConfigXML (ParticleContainer *moleculeContainer)
virtual void	prepare_start ()
virtual void	beforeEventNewTimestep (ParticleContainer *moleculeContainer, DomainDecompBase *domainDecomposition, unsigned long simstep)
virtual void	afterForces (ParticleContainer *moleculeContainer, DomainDecompBase *domainDecomposition, CellProcessor *cellProcessor, unsigned long simstep)
virtual void	storeSample (Molecule *m, uint32_t componentid)

Additional Inherited Members
Protected Attributes inherited from Ensemble
std::vector< Component >	_components
std::map< std::string, int >	_componentnamesToIds
std::vector< MixingRuleBase * >	_mixingrules
DomainBase *	_domain
Type	_type = undefined
Domain *	_simulationDomain

Member Function Documentation

beforeThermostat()

void CanonicalEnsemble::beforeThermostat ( unsigned long  simstep, unsigned long  initStatistics  )

overridevirtual

runs before temperature control is applied, but after force calculations, triggers radial distribution call in Domain only for NVT

Reimplemented from Ensemble.

E()

double CanonicalEnsemble::E ( )

inlineoverridevirtual

Returns the global energy of the ensemble.

Implements Ensemble.

mu()

double CanonicalEnsemble::mu ( )

inlineoverridevirtual

Returns the global chemical potential of the ensemble.

Implements Ensemble.

N()

unsigned long CanonicalEnsemble::N ( )

inlineoverridevirtual

Returns the global number of Molecules of the ensemble.

Implements Ensemble.

p()

double CanonicalEnsemble::p ( )

inlineoverridevirtual

Returns the global presure of the ensemble.

Implements Ensemble.

readXML()

void CanonicalEnsemble::readXML ( XMLfileUnits &  xmlconfig )

overridevirtual

Reimplemented from Ensemble.

T()

double CanonicalEnsemble::T ( )

inlineoverridevirtual

Returns the global Temperature of the ensemble.

Implements Ensemble.

updateGlobalVariable()

void CanonicalEnsemble::updateGlobalVariable ( ParticleContainer *  particleContainer, GlobalVariable  variable  )

overridevirtual

Calculate global variables.

Parameters

variable

Variable to be updated.

Implements Ensemble.

V()

double CanonicalEnsemble::V ( )

inlineoverridevirtual

Returns the global volume of the ensemble.

Implements Ensemble.

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

• src/ensemble/CanonicalEnsemble.h
• src/ensemble/CanonicalEnsemble.cpp