GrandCanonicalEnsemble Class Reference

GrandCanonicalEnsemble was moved here from Simulation.cpp and partially adapted to Ensemble base class

The GrandCanonicalEnsemble probably used to be a functional muVT ensemble class, that was somewhat dropped with the move to XML inputs. The routines were all over simulation.cpp but never ran.
This is a STUB implementation, mainly lacking readXML and updateGlobalVariable.

Work done till now:
More...

#include <GrandCanonicalEnsemble.h>

Inheritance diagram for GrandCanonicalEnsemble:

Public Member Functions
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	initConfigXML (ParticleContainer *moleculeContainer) override
void	prepare_start () override
void	beforeEventNewTimestep (ParticleContainer *moleculeContainer, DomainDecompBase *domainDecomposition, unsigned long simstep) override
void	afterForces (ParticleContainer *moleculeContainer, DomainDecompBase *domainDecomposition, CellProcessor *cellProcessor, unsigned long simstep) override
void	storeSample (Molecule *m, uint32_t componentid) override
std::list< ChemicalPotential > *	getLmu () 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 void	beforeThermostat (unsigned long simstep, unsigned long initStatistics)

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

Detailed Description

GrandCanonicalEnsemble was moved here from Simulation.cpp and partially adapted to Ensemble base class

The GrandCanonicalEnsemble probably used to be a functional muVT ensemble class, that was somewhat dropped with the move to XML inputs. The routines were all over simulation.cpp but never ran.
This is a STUB implementation, mainly lacking readXML and updateGlobalVariable.

Work done till now:

• GrandCanonical inherits from Ensemble base class like the NVT Ensemble
  
• Ensemble Base was extended with additional calls at the appropriate points in the simulation loop
  
• Simulation.h/.cpp is rid of _lmu list and only uses general _ensemble calls
  
  To Do:
  
• Make GrandCanonical functional again
  
• Adapt oldInput style to XML
  
• Test against a known simulation result
  

Member Function Documentation

afterForces()

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

overridevirtual

Runs steps formerly in afterForces(simulate) in simulation.cpp

Reimplemented from Ensemble.

beforeEventNewTimestep()

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

overridevirtual

Runs steps formerly in simulate in simulation.cpp

Todo:

What is this good for? Where come the numbers from? Needs documentation

Reimplemented from Ensemble.

E()

double GrandCanonicalEnsemble::E ( )

inlineoverridevirtual

Returns the global energy of the ensemble.

Implements Ensemble.

getLmu()

std::list<ChemicalPotential>* GrandCanonicalEnsemble::getLmu ( )

inlineoverridevirtual

Returns _lmu pointer for processing by external plugins

Reimplemented from Ensemble.

initConfigXML()

void GrandCanonicalEnsemble::initConfigXML ( ParticleContainer *  moleculeContainer )

overridevirtual

Runs steps formerly in initConfigXML in simulation.cpp

Reimplemented from Ensemble.

mu()

double GrandCanonicalEnsemble::mu ( )

inlineoverridevirtual

Returns the global chemical potential of the ensemble.

Implements Ensemble.

N()

unsigned long GrandCanonicalEnsemble::N ( )

inlineoverridevirtual

Returns the global number of Molecules of the ensemble.

Implements Ensemble.

p()

double GrandCanonicalEnsemble::p ( )

inlineoverridevirtual

Returns the global presure of the ensemble.

Implements Ensemble.

prepare_start()

void GrandCanonicalEnsemble::prepare_start ( )

overridevirtual

Runs steps formerly in prepare_start in simulation.cpp

Reimplemented from Ensemble.

readXML()

void GrandCanonicalEnsemble::readXML ( XMLfileUnits &  xmlconfig )

inlineoverridevirtual

Reimplemented from Ensemble.

storeSample()

void GrandCanonicalEnsemble::storeSample ( Molecule *  m, uint32_t  componentid  )

overridevirtual

stores a molecule as a sample for a given component

Reimplemented from Ensemble.

T()

double GrandCanonicalEnsemble::T ( )

inlineoverridevirtual

Returns the global Temperature of the ensemble.

Implements Ensemble.

updateGlobalVariable()

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

inlineoverridevirtual

Calculate global variables.

Parameters

variable

Variable to be updated.

Implements Ensemble.

V()

double GrandCanonicalEnsemble::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/GrandCanonicalEnsemble.h
• src/ensemble/GrandCanonicalEnsemble.cpp