WallPotential exerts the force of a Lennard-Jones potential on the Lennard-Jones centers of particles. More...

#include <WallPotential.h>

Inheritance diagram for WallPotential:

Public Member Functions
void	init (ParticleContainer particleContainer, DomainDecompBase domainDecomp, Domain *domain) override
	Method init will be called at the begin of the simulation. More...

void	readXML (XMLfileUnits &xmlconfig) override
	reads in configuration from config.xml. see class doc for example .xml More...

void	endStep (ParticleContainer particleContainer, DomainDecompBase domainDecomp, Domain *domain, unsigned long simstep) override
	Method endStep will be called at the end of each time step. More...

void	finish (ParticleContainer particleContainer, DomainDecompBase domainDecomp, Domain *domain) override
	Method finish will be called at the end of the simulation. More...

std::string	getPluginName () override
	return the name of the plugin More...

void	initializeLJ93 (const vector< Component > *components, double in_rhoWall, double in_sigWall, double in_epsWall, vector< double > in_xi, vector< double > in_eta, double in_yOffWall, double in_yWallCut)
	initialize the LJ93 potential and calculate potential energy at cutoff More...

void	initializeLJ1043 (const vector< Component > *components, double in_rhoWall, double in_sigWall, double in_epsWall, vector< double > in_xi, vector< double > in_eta, double in_yOffWall, double in_yWallCut)
	initialize the LJ1043 potential and calculate potential energy at cutoff More...

void	calcTSLJ_9_3 (ParticleContainer *partContainer)
	Calculate and add forces to lennard-jones-sites. Also calculate new potential energy addition. More...

void	calcTSLJ_10_4 (ParticleContainer *partContainer)
	Calculate and add forces to lennard-jones-sites. Also calculate new potential energy addition. More...

void	siteWiseForces (ParticleContainer particleContainer, DomainDecompBase domainDecomp, unsigned long simstep) override
	gets called during the force update step. calls the appropriate calculation function. More...

Public Member Functions inherited from PluginBase
	PluginBase ()
	Subclasses should use their constructur to pass parameters (e.g. filenames)

virtual void	beforeEventNewTimestep (ParticleContainer particleContainer, DomainDecompBase domainDecomp, unsigned long simstep)
	Method will be called first thing in a new timestep. More...

virtual void	beforeForces (ParticleContainer particleContainer, DomainDecompBase domainDecomp, unsigned long simstep)
	Method beforeForces will be called before forcefields have been applied no alterations w.r.t. Forces shall be made here. More...

virtual void	afterForces (ParticleContainer particleContainer, DomainDecompBase domainDecomp, unsigned long simstep)
	Method afterForces will be called after forcefields have been applied no sitewise Forces can be applied here. More...

virtual void	registerCallbacks (std::map< std::string, FunctionWrapper > &callbackMap)

virtual void	accessAllCallbacks (const std::map< std::string, FunctionWrapper > &callbackMap)

Static Public Member Functions
static PluginBase *	createInstance ()

Detailed Description

WallPotential exerts the force of a Lennard-Jones potential on the Lennard-Jones centers of particles.

The user can choose between a 9-3 or 10-4 potential via the config.xml
All significant values of these potentials can also be set there.
Components to be considered can be set via <component>
Their individual xi and eta can also be set in xml-format
The Potential is applied once per simulation step in the Plugin::afterForces call

Usage:

<plugin name="WallPotential">
    <potential>93</potential>
     <density>1.0</density>
     <sigma>3.499976678</sigma>
     <epsilon>0.8</epsilon>
     <yoff>105.23725</yoff>
     <ycut>17.49988339</ycut>
     <width>34.99976678</width>
     <delta>1</delta>
     <component id="1">
       <xi>1.0</xi>
       <eta>1.0</eta>
     </component>
 </plugin>

Member Function Documentation

◆ calcTSLJ_10_4()

void WallPotential::calcTSLJ_10_4 ( ParticleContainer * partContainer )

Calculate and add forces to lennard-jones-sites. Also calculate new potential energy addition.

Parameters

partContainer

LJ-10-4 potential applied in y-direction

◆ calcTSLJ_9_3()

void WallPotential::calcTSLJ_9_3 ( ParticleContainer * partContainer )

Calculate and add forces to lennard-jones-sites. Also calculate new potential energy addition.

Parameters

partContainer

LJ-9-3 potential applied in y-direction

◆ endStep()

void WallPotential::endStep	(	ParticleContainer *	particleContainer,
		DomainDecompBase *	domainDecomp,
		Domain *	domain,
		unsigned long	simstep
	)

inlineoverridevirtual

Method endStep will be called at the end of each time step.

This method will be called every time step passing the simstep as an additional parameter. It can be used e.g. to write per time step data to a file or perform additional computations.

Parameters

particleContainer	particle container storing the (local) molecules
domainDecomp	domain decomposition in use
domain

Implements PluginBase.

◆ finish()

void WallPotential::finish	(	ParticleContainer *	particleContainer,
		DomainDecompBase *	domainDecomp,
		Domain *	domain
	)

inlineoverridevirtual

Method finish will be called at the end of the simulation.

This method will be called once at the end of the simulation. It can be used e.g. to closing output files or writing final statistics.

Parameters

particleContainer	particle container storing the (local) molecules
domainDecomp	domain decomposition in use
domain

Implements PluginBase.

◆ getPluginName()

std::string WallPotential::getPluginName ( )

inlineoverridevirtual

return the name of the plugin

Implements PluginBase.

◆ init()

void WallPotential::init	(	ParticleContainer *	particleContainer,
		DomainDecompBase *	domainDecomp,
		Domain *	domain
	)

inlineoverridevirtual

Method init will be called at the begin of the simulation.

This method will be called once at the begin of the simulation just right before the main time step loop. It can be used e.g. to open output files or initialize statistics.

Parameters

particleContainer	particle container storing the (local) molecules
domainDecomp	domain decomposition in use
domain

Implements PluginBase.

◆ initializeLJ1043()

void WallPotential::initializeLJ1043	(	const vector< Component > *	components,
		double	in_rhoWall,
		double	in_sigWall,
		double	in_epsWall,
		std::vector< double >	in_xi,
		std::vector< double >	in_eta,
		double	in_yOffWall,
		double	in_yWallCut
	)

initialize the LJ1043 potential and calculate potential energy at cutoff

Parameters

components	vector of components
in_rhoWall	density in wall
in_sigWall	sigmal of wall
in_epsWall	epsilon of wall
in_xi	vector for xi of components
in_eta	vector for eta of components
in_yOffWall	y-offset for wall
in_yWallCut	y-cutoff relative to wall

◆ initializeLJ93()

void WallPotential::initializeLJ93	(	const vector< Component > *	components,
		double	in_rhoWall,
		double	in_sigWall,
		double	in_epsWall,
		std::vector< double >	in_xi,
		std::vector< double >	in_eta,
		double	in_yOffWall,
		double	in_yWallCut
	)

initialize the LJ93 potential and calculate potential energy at cutoff

Parameters

components	vector of components
in_rhoWall	density in wall
in_sigWall	sigmal of wall
in_epsWall	epsilon of wall
in_xi	vector for xi
in_eta	vector for eta
in_yOffWall	y-offset for wall
in_yWallCut	y-cutoff relative to wall

◆ readXML()

void WallPotential::readXML ( XMLfileUnits & xmlconfig )

overridevirtual

reads in configuration from config.xml. see class doc for example .xml

Parameters

xmlconfig config.xml

Implements PluginBase.

◆ siteWiseForces()

void WallPotential::siteWiseForces	(	ParticleContainer *	particleContainer,
		DomainDecompBase *	domainDecomp,
		unsigned long	simstep
	)

overridevirtual

gets called during the force update step. calls the appropriate calculation function.

Parameters

particleContainer
domainDecomp
simstep

Reimplemented from PluginBase.

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

src/plugins/WallPotential.h
src/plugins/WallPotential.cpp

Public Member Functions

Static Public Member Functions

Detailed Description

Member Function Documentation

◆ calcTSLJ_10_4()

◆ calcTSLJ_9_3()

◆ endStep()

◆ finish()

◆ getPluginName()

◆ init()

◆ initializeLJ1043()

◆ initializeLJ93()

◆ readXML()

◆ siteWiseForces()