Ensemble Class Reference

Base class for ensembles. More...

#include <EnsembleBase.h>

Inheritance diagram for Ensemble:

Public Member Functions
virtual void	readXML (XMLfileUnits &xmlconfig)
virtual unsigned long	N ()=0
	Returns the global number of Molecules of the ensemble. More...
virtual double	V ()=0
	Returns the global volume of the ensemble. More...
virtual double	E ()=0
	Returns the global energy of the ensemble. More...
virtual double	mu ()=0
	Returns the global chemical potential of the ensemble. More...
virtual double	p ()=0
	Returns the global presure of the ensemble. More...
virtual double	T ()=0
	Returns the global Temperature of the ensemble. More...
virtual void	updateGlobalVariable (ParticleContainer *particleContainer, GlobalVariable variable)=0
	Calculate global variables. More...
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	beforeThermostat (unsigned long simstep, unsigned long initStatistics)
virtual void	storeSample (Molecule *m, uint32_t componentid)

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

Detailed Description

Base class for ensembles.

Author

Christoph Niethammer nieth.nosp@m.amme.nosp@m.r@hlr.nosp@m.s.de

Each ensemble should provide access to extensive (NVE) and intensive (\mu p t) variables as well as a function to update global variables.

Member Function Documentation

afterForces()

virtual void Ensemble::afterForces ( ParticleContainer *  moleculeContainer, DomainDecompBase *  domainDecomposition, CellProcessor *  cellProcessor, unsigned long  simstep  )

inlinevirtual

runs after forces step for GrandCanonical, nothing for canonical

Reimplemented in GrandCanonicalEnsemble.

beforeEventNewTimestep()

virtual void Ensemble::beforeEventNewTimestep ( ParticleContainer *  moleculeContainer, DomainDecompBase *  domainDecomposition, unsigned long  simstep  )

inlinevirtual

runs simulate step needed in GrandCanonical, nothing for canonical

Reimplemented in GrandCanonicalEnsemble.

beforeThermostat()

virtual void Ensemble::beforeThermostat ( unsigned long  simstep, unsigned long  initStatistics  )

inlinevirtual

runs before temperature control is applied, but after force calculations

Reimplemented in CanonicalEnsemble.

E()

virtual double Ensemble::E ( )

pure virtual

Returns the global energy of the ensemble.

Implemented in CanonicalEnsemble, and GrandCanonicalEnsemble.

getLmu()

virtual std::list<ChemicalPotential>* Ensemble::getLmu ( )

inlinevirtual

Returns _lmu pointer for processing by external plugins

Reimplemented in GrandCanonicalEnsemble.

getType()

int Ensemble::getType ( )

inline

get Ensemble Type (NVT or muVT)

initConfigXML()

virtual void Ensemble::initConfigXML ( ParticleContainer *  moleculeContainer )

inlinevirtual

runs steps only needed in GrandCanonicalEnsemble, does nothing for canonical

Reimplemented in GrandCanonicalEnsemble.

mu()

virtual double Ensemble::mu ( )

pure virtual

Returns the global chemical potential of the ensemble.

Implemented in CanonicalEnsemble, and GrandCanonicalEnsemble.

N()

virtual unsigned long Ensemble::N ( )

pure virtual

Returns the global number of Molecules of the ensemble.

Implemented in CanonicalEnsemble, and GrandCanonicalEnsemble.

p()

virtual double Ensemble::p ( )

pure virtual

Returns the global presure of the ensemble.

Implemented in CanonicalEnsemble, and GrandCanonicalEnsemble.

prepare_start()

virtual void Ensemble::prepare_start ( )

inlinevirtual

runs steps only needed in GrandCanonicalEnsemble, does nothing for canonical

Reimplemented in GrandCanonicalEnsemble.

storeSample()

virtual void Ensemble::storeSample ( Molecule *  m, uint32_t  componentid  )

inlinevirtual

Store Sample molecule from old input readers in lmu

Reimplemented in GrandCanonicalEnsemble.

T()

virtual double Ensemble::T ( )

pure virtual

Returns the global Temperature of the ensemble.

Implemented in CanonicalEnsemble, and GrandCanonicalEnsemble.

updateGlobalVariable()

virtual void Ensemble::updateGlobalVariable ( ParticleContainer *  particleContainer, GlobalVariable  variable  )

pure virtual

Calculate global variables.

Parameters

variable

Variable to be updated.

Implemented in CanonicalEnsemble, and GrandCanonicalEnsemble.

V()

virtual double Ensemble::V ( )

pure virtual

Returns the global volume of the ensemble.

Implemented in CanonicalEnsemble, and GrandCanonicalEnsemble.

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

• src/ensemble/EnsembleBase.h
• src/ensemble/EnsembleBase.cpp