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:

List of all members.

Classes
class	AngleInfo
	This is an internal class used to record information about an angle.
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.
Protected Member Functions
ForceImpl *	createImpl ()
	When a Context is created, it invokes this method on each Force in the System.

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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().

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Constructor & Destructor Documentation

HarmonicAngleForce

(

)

Create a HarmonicAngleForce.

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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

(

)

[protected, virtual]

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

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

• HarmonicAngleForce.h