AmoebaWcaDispersionForce Class Reference

This class implements a nonbonded interaction between pairs of particles typically used along with AmoebaGeneralizedKirkwoodForce as part of an implicit solvent model. More...

#include <AmoebaWcaDispersionForce.h>

Inheritance diagram for AmoebaWcaDispersionForce:

Public Member Functions
	AmoebaWcaDispersionForce ()
	Create an AmoebaWcaDispersionForce. More...
int	getNumParticles () const
	Get the number of particles. More...
void	setParticleParameters (int particleIndex, double radius, double epsilon)
	Set the force field parameters for a WCA dispersion particle. More...
void	getParticleParameters (int particleIndex, double &radius, double &epsilon) const
	Get the force field parameters for a WCA dispersion particle. More...
int	addParticle (double radius, double epsilon)
	Set the force field parameters for a WCA dispersion particle. More...
void	updateParametersInContext (Context &context)
	Update the per-particle parameters in a Context to match those stored in this Force object. More...
double	getEpso () const
double	getEpsh () const
double	getRmino () const
double	getRminh () const
double	getAwater () const
double	getShctd () const
double	getDispoff () const
double	getSlevy () const
void	setEpso (double inputValue)
void	setEpsh (double inputValue)
void	setRmino (double inputValue)
void	setRminh (double inputValue)
void	setAwater (double inputValue)
void	setShctd (double inputValue)
void	setDispoff (double inputValue)
void	setSlevy (double inputValue)
Public Member Functions inherited from Force
	Force ()
virtual	~Force ()
int	getForceGroup () const
	Get the force group this Force belongs to. More...
void	setForceGroup (int group)
	Set the force group this Force belongs to. More...

Protected Member Functions
ForceImpl *	createImpl () const
	When a Context is created, it invokes this method on each Force in the System. More...
Protected Member Functions inherited from Force
ForceImpl &	getImplInContext (Context &context)
	Get the ForceImpl corresponding to this Force in a Context. More...
ContextImpl &	getContextImpl (Context &context)
	Get the ContextImpl corresponding to a Context. More...

Detailed Description

This class implements a nonbonded interaction between pairs of particles typically used along with AmoebaGeneralizedKirkwoodForce as part of an implicit solvent model.

To use it, create an AmoebaWcaDispersionForce object then call addParticle() once for each particle. After a particle has been added, you can modify its force field parameters by calling setParticleParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext().

Constructor & Destructor Documentation

AmoebaWcaDispersionForce

(

)

Create an AmoebaWcaDispersionForce.

Member Function Documentation

int addParticle	(	double	radius,
		double	epsilon
	)

Set the force field parameters for a WCA dispersion particle.

Parameters

radius	radius
epsilon	epsilon

Returns

index of added particle

ForceImpl* createImpl ( ) const

protectedvirtual

When a Context is created, it invokes this method on each Force in the System.

It should create a new ForceImpl object which can be used by the context for calculating forces. The ForceImpl will be deleted automatically when the Context is deleted.

Implements Force.

double getAwater

(

)

const

double getDispoff

(

)

const

double getEpsh

(

)

const

double getEpso

(

)

const

int getNumParticles ( ) const

inline

Get the number of particles.

void getParticleParameters	(	int	particleIndex,
		double &	radius,
		double &	epsilon
	)		const

Get the force field parameters for a WCA dispersion particle.

Parameters

particleIndex	the particle index
radius	radius
epsilon	epsilon

double getRminh

(

)

const

double getRmino

(

)

const

double getShctd

(

)

const

double getSlevy

(

)

const

void setAwater

(

double

inputValue

)

void setDispoff

(

double

inputValue

)

void setEpsh

(

double

inputValue

)

void setEpso

(

double

inputValue

)

void setParticleParameters	(	int	particleIndex,
		double	radius,
		double	epsilon
	)

Set the force field parameters for a WCA dispersion particle.

Parameters

particleIndex	the particle index
radius	radius
epsilon	epsilon

void setRminh

(

double

inputValue

)

void setRmino

(

double

inputValue

)

void setShctd

(

double

inputValue

)

void setSlevy

(

double

inputValue

)

void updateParametersInContext

(

Context &

context

)

Update the per-particle parameters in a Context to match those stored in this Force object.

This method provides an efficient method to update certain parameters in an existing Context without needing to reinitialize it. Simply call setParticleParameters() to modify this object's parameters, then call updateParametersInState() to copy them over to the Context.

The only information this method updates is the values of per-particle parameters. All other aspects of the Force are unaffected and can only be changed by reinitializing the Context.

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

• AmoebaWcaDispersionForce.h