This class implements the Amoeba pi-torsion interaction. More...

#include <AmoebaPiTorsionForce.h>

Inheritance diagram for AmoebaPiTorsionForce:

Public Member Functions
	AmoebaPiTorsionForce ()
	Create an AmoebaPiTorsionForce. More...

int	getNumPiTorsions () const
	Get the number of pi torsion terms in the potential function. More...

int	addPiTorsion (int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k)
	Add a torsion term to the force field. More...

void	getPiTorsionParameters (int index, int &particle1, int &particle2, int &particle3, int &particle4, int &particle5, int &particle6, double &k) const
	Get the force field parameters for a torsion term. More...

void	setPiTorsionParameters (int index, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k)
	Set the force field parameters for a pi torsion term. More...

void	updateParametersInContext (Context &context)
	Update the per-torsion parameters in a Context to match those stored in this Force object. More...

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 the Amoeba pi-torsion interaction.

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

Constructor & Destructor Documentation

AmoebaPiTorsionForce ( )

Create an AmoebaPiTorsionForce.

Member Function Documentation

int addPiTorsion	(	int	particle1,
		int	particle2,
		int	particle3,
		int	particle4,
		int	particle5,
		int	particle6,
		double	k
	)

Add a torsion term to the force field.

Parameters

particle1	the index of the first particle connected by the torsion
particle2	the index of the second particle connected by the torsion
particle3	the index of the third particle connected by the torsion
particle4	the index of the fourth particle connected by the torsion
particle5	the index of the fifth particle connected by the torsion
particle6	the index of the sixth particle connected by the torsion
k	the force constant for the torsion

Returns: the index of the torsion that was added

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.

int getNumPiTorsions ( ) const

inline

Get the number of pi torsion terms in the potential function.

void getPiTorsionParameters	(	int	index,
		int &	particle1,
		int &	particle2,
		int &	particle3,
		int &	particle4,
		int &	particle5,
		int &	particle6,
		double &	k
	)		const

Get the force field parameters for a torsion term.

Parameters

index	the index of the torsion for which to get parameters
particle1	the index of the first particle connected by the torsion
particle2	the index of the second particle connected by the torsion
particle3	the index of the third particle connected by the torsion
particle4	the index of the fourth particle connected by the torsion
particle5	the index of the fifth particle connected by the torsion
particle6	the index of the sixth particle connected by the torsion
k	the force constant for the torsion

void setPiTorsionParameters	(	int	index,
		int	particle1,
		int	particle2,
		int	particle3,
		int	particle4,
		int	particle5,
		int	particle6,
		double	k
	)

Set the force field parameters for a pi torsion term.

Parameters

index	the index of the torsion for which to set parameters
particle1	the index of the first particle connected by the torsion
particle2	the index of the second particle connected by the torsion
particle3	the index of the third particle connected by the torsion
particle4	the index of the fourth particle connected by the torsion
particle5	the index of the fifth particle connected by the torsion
particle6	the index of the sixth particle connected by the torsion
k	the force constant for the torsion

void updateParametersInContext ( Context & context )

Update the per-torsion 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 setPiTorsionParameters() 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-torsion parameters. The set of particles involved in a torsion cannot be changed, nor can new torsions be added.

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

AmoebaPiTorsionForce.h

Public Member Functions

Protected Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation