CustomExternalForce Class Reference

This class implements an "external" force on particles. More...

#include <CustomExternalForce.h>

Inheritance diagram for CustomExternalForce:

Public Member Functions
	CustomExternalForce (const std::string &energy)
	Create a CustomExternalForce.
int	getNumParticles () const
	Get the number of particles for which force field parameters have been defined.
int	getNumPerParticleParameters () const
	Get the number of per-particle parameters that the force depends on.
int	getNumGlobalParameters () const
	Get the number of global parameters that the force depends on.
const std::string &	getEnergyFunction () const
	Get the algebraic expression that gives the potential energy of each particle.
void	setEnergyFunction (const std::string &energy)
	Set the algebraic expression that gives the potential energy of each particle.
int	addPerParticleParameter (const std::string &name)
	Add a new per-particle parameter that the force may depend on.
const std::string &	getPerParticleParameterName (int index) const
	Get the name of a per-particle parameter.
void	setPerParticleParameterName (int index, const std::string &name)
	Set the name of a per-particle parameter.
int	addGlobalParameter (const std::string &name, double defaultValue)
	Add a new global parameter that the force may depend on.
const std::string &	getGlobalParameterName (int index) const
	Get the name of a global parameter.
void	setGlobalParameterName (int index, const std::string &name)
	Set the name of a global parameter.
double	getGlobalParameterDefaultValue (int index) const
	Get the default value of a global parameter.
void	setGlobalParameterDefaultValue (int index, double defaultValue)
	Set the default value of a global parameter.
int	addParticle (int particle, const std::vector< double > &parameters)
	Add a particle term to the force field.
void	getParticleParameters (int index, int &particle, std::vector< double > &parameters) const
	Get the force field parameters for a force field term.
void	setParticleParameters (int index, int particle, const std::vector< double > &parameters)
	Set the force field parameters for a force field term.
void	updateParametersInContext (Context &context)
	Update the per-particle parameters in a Context to match those stored in this Force object.
Public Member Functions inherited from Force
	Force ()
virtual	~Force ()
int	getForceGroup () const
	Get the force group this Force belongs to.
void	setForceGroup (int group)
	Set the force group this Force belongs to.

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

Detailed Description

This class implements an "external" force on particles.

The force may be applied to any subset of the particles in the System. The force on each particle is specified by an arbitrary algebraic expression, which may depend on the current position of the particle as well as on arbitrary global and per-particle parameters.

To use this class, create a CustomExternalForce object, passing an algebraic expression to the constructor that defines the potential energy of each affected particle. The expression may depend on the particle's x, y, and z coordinates, as well as on any parameters you choose. Then call addPerParticleParameter() to define per-particle parameters, and addGlobalParameter() to define global parameters. The values of per-particle parameters are specified as part of the system definition, while values of global parameters may be modified during a simulation by calling Context::setParameter(). Finally, call addParticle() once for each particle that should be affected by the force. After a particle has been added, you can modify its parameters by calling setParticleParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext().

As an example, the following code creates a CustomExternalForce that attracts each particle to a target position (x0, y0, z0) via a harmonic potential:

CustomExternalForce* force = new CustomExternalForce("k*((x-x0)^2+(y-y0)^2+(z-z0)^2)");

This force depends on four parameters: the spring constant k and equilibrium coordinates x0, y0, and z0. The following code defines these parameters:

force->addGlobalParameter("k");
force->addPerParticleParameter("x0");
force->addPerParticleParameter("y0");
force->addPerParticleParameter("z0");

Expressions may involve the operators + (add), - (subtract), * (multiply), / (divide), and ^ (power), and the following functions: sqrt, exp, log, sin, cos, sec, csc, tan, cot, asin, acos, atan, sinh, cosh, tanh, erf, erfc, min, max, abs, step, delta. All trigonometric functions are defined in radians, and log is the natural logarithm. step(x) = 0 if x is less than 0, 1 otherwise. delta(x) = 1 if x is 0, 0 otherwise.

Constructor & Destructor Documentation

CustomExternalForce ( const std::string &  energy )

explicit

Create a CustomExternalForce.

Parameters

energy

an algebraic expression giving the potential energy of each particle as a function of its x, y, and z coordinates

Member Function Documentation

int addGlobalParameter	(	const std::string &	name,
		double	defaultValue
	)

Add a new global parameter that the force may depend on.

Parameters

name	the name of the parameter
defaultValue	the default value of the parameter

Returns

the index of the parameter that was added

int addParticle	(	int	particle,
		const std::vector< double > &	parameters
	)

Add a particle term to the force field.

Parameters

particle	the index of the particle this term is applied to
parameters	the list of parameters for the new force term

Returns

the index of the particle term that was added

int addPerParticleParameter

(

const std::string &

name

)

Add a new per-particle parameter that the force may depend on.

Parameters

name	the name of the parameter

Returns

the index of the parameter that was added

ForceImpl* createImpl ( )

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.

const std::string& getEnergyFunction

(

)

const

Get the algebraic expression that gives the potential energy of each particle.

double getGlobalParameterDefaultValue

(

int

index

)

const

Get the default value of a global parameter.

Parameters

index

the index of the parameter for which to get the default value

Returns

the parameter default value

const std::string& getGlobalParameterName

(

int

index

)

const

Get the name of a global parameter.

Parameters

index

the index of the parameter for which to get the name

Returns

the parameter name

int getNumGlobalParameters ( ) const

inline

Get the number of global parameters that the force depends on.

int getNumParticles ( ) const

inline

Get the number of particles for which force field parameters have been defined.

int getNumPerParticleParameters ( ) const

inline

Get the number of per-particle parameters that the force depends on.

void getParticleParameters	(	int	index,
		int &	particle,
		std::vector< double > &	parameters
	)		const

Get the force field parameters for a force field term.

Parameters

index	the index of the particle term for which to get parameters
particle	the index of the particle this term is applied to
parameters	the list of parameters for the force field term

const std::string& getPerParticleParameterName

(

int

index

)

const

Get the name of a per-particle parameter.

Parameters

index

the index of the parameter for which to get the name

Returns

the parameter name

void setEnergyFunction

(

const std::string &

energy

)

Set the algebraic expression that gives the potential energy of each particle.

void setGlobalParameterDefaultValue	(	int	index,
		double	defaultValue
	)

Set the default value of a global parameter.

Parameters

index	the index of the parameter for which to set the default value
name	the default value of the parameter

void setGlobalParameterName	(	int	index,
		const std::string &	name
	)

Set the name of a global parameter.

Parameters

index	the index of the parameter for which to set the name
name	the name of the parameter

void setParticleParameters	(	int	index,
		int	particle,
		const std::vector< double > &	parameters
	)

Set the force field parameters for a force field term.

Parameters

index	the index of the particle term for which to set parameters
particle	the index of the particle this term is applied to
parameters	the list of parameters for the force field term

void setPerParticleParameterName	(	int	index,
		const std::string &	name
	)

Set the name of a per-particle parameter.

Parameters

index	the index of the parameter for which to set the name
name	the name of the parameter

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.

This method has several limitations. The only information it updates is the values of per-particle parameters. All other aspects of the Force (such as the energy function) are unaffected and can only be changed by reinitializing the Context. Also, this method cannot be used to add new particles, only to change the parameters of existing ones.

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

• CustomExternalForce.h