HarmonicAngleForce Class Reference

This class implements an interaction between groups of three particles that varies harmonically with the angle between them. More...

#include <HarmonicAngleForce.h>

Inheritance diagram for HarmonicAngleForce:

Public Member Functions
	HarmonicAngleForce ()
	Create a HarmonicAngleForce.
int	getNumAngles () const
	Get the number of harmonic bond angle terms in the potential function.
int	addAngle (int particle1, int particle2, int particle3, double angle, double k)
	Add an angle term to the force field.
void	getAngleParameters (int index, int &particle1, int &particle2, int &particle3, double &angle, double &k) const
	Get the force field parameters for an angle term.
void	setAngleParameters (int index, int particle1, int particle2, int particle3, double angle, double k)
	Set the force field parameters for an angle term.
void	updateParametersInContext (Context &context)
	Update the per-angle 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 interaction between groups of three particles that varies harmonically with the angle between them.

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

Constructor & Destructor Documentation

HarmonicAngleForce

(

)

Create a HarmonicAngleForce.

Member Function Documentation

int addAngle	(	int	particle1,
		int	particle2,
		int	particle3,
		double	angle,
		double	k
	)

Add an angle term to the force field.

Parameters

particle1	the index of the first particle forming the angle
particle2	the index of the second particle forming the angle
particle3	the index of the third particle forming the angle
angle	the equilibrium angle, measured in radians
k	the harmonic force constant for the angle, measured in kJ/mol/radian^2

Returns

the index of the angle 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.

void getAngleParameters	(	int	index,
		int &	particle1,
		int &	particle2,
		int &	particle3,
		double &	angle,
		double &	k
	)		const

Get the force field parameters for an angle term.

Parameters

index	the index of the angle for which to get parameters
particle1	the index of the first particle forming the angle
particle2	the index of the second particle forming the angle
particle3	the index of the third particle forming the angle
angle	the equilibrium angle, measured in radians
k	the harmonic force constant for the angle, measured in kJ/mol/radian^2

int getNumAngles ( ) const

inline

Get the number of harmonic bond angle terms in the potential function.

void setAngleParameters	(	int	index,
		int	particle1,
		int	particle2,
		int	particle3,
		double	angle,
		double	k
	)

Set the force field parameters for an angle term.

Parameters

index	the index of the angle for which to set parameters
particle1	the index of the first particle forming the angle
particle2	the index of the second particle forming the angle
particle3	the index of the third particle forming the angle
angle	the equilibrium angle, measured in radians
k	the harmonic force constant for the angle, measured in kJ/mol/radian^2

void updateParametersInContext

(

Context &

context

)

Update the per-angle 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 setAngleParameters() 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-angle parameters. The set of particles involved in a angle cannot be changed, nor can new angles be added.

---

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

• HarmonicAngleForce.h