This class implements the Amoeba out-of-plane bend interaction. More...

#include <AmoebaOutOfPlaneBendForce.h>

Inheritance diagram for AmoebaOutOfPlaneBendForce:

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

int	getNumOutOfPlaneBends () const
	Get the number of out-of-plane bend terms in the potential function. More...

void	setAmoebaGlobalOutOfPlaneBendCubic (double cubicK)
	Set the global cubic term. More...

double	getAmoebaGlobalOutOfPlaneBendCubic (void) const
	Get the global cubic term. More...

void	setAmoebaGlobalOutOfPlaneBendQuartic (double quarticK)
	Set the global cubic term. More...

double	getAmoebaGlobalOutOfPlaneBendQuartic (void) const
	Get the global quartic term. More...

void	setAmoebaGlobalOutOfPlaneBendPentic (double penticK)
	Set the global pentic term. More...

double	getAmoebaGlobalOutOfPlaneBendPentic (void) const
	Get the global pentic term. More...

void	setAmoebaGlobalOutOfPlaneBendSextic (double sexticK)
	Set the global sextic term. More...

double	getAmoebaGlobalOutOfPlaneBendSextic (void) const
	Get the global sextic term. More...

int	addOutOfPlaneBend (int particle1, int particle2, int particle3, int particle4, double k)
	Add an out-of-plane bend term to the force field. More...

void	getOutOfPlaneBendParameters (int index, int &particle1, int &particle2, int &particle3, int &particle4, double &k) const
	Get the force field parameters for an out-of-plane bend term. More...

void	setOutOfPlaneBendParameters (int index, int particle1, int particle2, int particle3, int particle4, double k)
	Set the force field parameters for an out-of-plane bend term. More...

void	updateParametersInContext (Context &context)
	Update the per-bend term 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...

Protected Attributes
double	_globalCubicK

double	_globalQuarticK

double	_globalPenticK

double	_globalSexticK

Detailed Description

This class implements the Amoeba out-of-plane bend interaction.

To use it, create an OutOfPlaneBendForce object then call addOutOfPlaneBend() once for each outOfPlaneBend. After an out-of-plane bend has been added, you can modify its force field parameters by calling setOutOfPlaneBendParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext().

Constructor & Destructor Documentation

AmoebaOutOfPlaneBendForce ( )

Create an AmoebaOutOfPlaneBendForce.

Member Function Documentation

int addOutOfPlaneBend	(	int	particle1,
		int	particle2,
		int	particle3,
		int	particle4,
		double	k
	)

Add an out-of-plane bend term to the force field.

Parameters

particle1	the index of the first particle connected by the outOfPlaneBend
particle2	the index of the second particle connected by the outOfPlaneBend
particle3	the index of the third particle connected by the outOfPlaneBend
particle4	the index of the fourth particle connected by the outOfPlaneBend
k	the force constant for the out-of-plane bend

Returns: the index of the out-of-plane bend 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.

double getAmoebaGlobalOutOfPlaneBendCubic ( void ) const

Get the global cubic term.

Returns: global cubicK term

double getAmoebaGlobalOutOfPlaneBendPentic ( void ) const

Get the global pentic term.

Returns: global penticK term

double getAmoebaGlobalOutOfPlaneBendQuartic ( void ) const

Get the global quartic term.

Returns: global quartic term

double getAmoebaGlobalOutOfPlaneBendSextic ( void ) const

Get the global sextic term.

Returns: global sexticK term

int getNumOutOfPlaneBends ( ) const

inline

Get the number of out-of-plane bend terms in the potential function.

void getOutOfPlaneBendParameters	(	int	index,
		int &	particle1,
		int &	particle2,
		int &	particle3,
		int &	particle4,
		double &	k
	)		const

Get the force field parameters for an out-of-plane bend term.

Parameters

index	the index of the outOfPlaneBend for which to get parameters
particle1	the index of the first particle connected by the outOfPlaneBend
particle2	the index of the second particle connected by the outOfPlaneBend
particle3	the index of the third particle connected by the outOfPlaneBend
particle4	the index of the fourth particle connected by the outOfPlaneBend
k	the force constant for the out-of-plane bend

void setAmoebaGlobalOutOfPlaneBendCubic ( double cubicK )

Set the global cubic term.

Parameters

cubicK the cubic force constant for the angle

void setAmoebaGlobalOutOfPlaneBendPentic ( double penticK )

Set the global pentic term.

Parameters

penticK the pentic force constant for the angle

void setAmoebaGlobalOutOfPlaneBendQuartic ( double quarticK )

Set the global cubic term.

Parameters

quarticK the quartic force constant for the angle

void setAmoebaGlobalOutOfPlaneBendSextic ( double sexticK )

Set the global sextic term.

Parameters

sexticK the sextic force constant for the angle

void setOutOfPlaneBendParameters	(	int	index,
		int	particle1,
		int	particle2,
		int	particle3,
		int	particle4,
		double	k
	)

Set the force field parameters for an out-of-plane bend term.

Parameters

index	the index of the outOfPlaneBend for which to set parameters
particle1	the index of the first particle connected by the outOfPlaneBend
particle2	the index of the second particle connected by the outOfPlaneBend
particle3	the index of the third particle connected by the outOfPlaneBend
particle4	the index of the fourth particle connected by the outOfPlaneBend
k	the force constant for the out-of-plane bend

void updateParametersInContext ( Context & context )

Update the per-bend term 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 setOutOfPlaneBendParameters() 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-bend term parameters. The set of particles involved in a term cannot be changed, nor can new terms be added.

Member Data Documentation

double _globalCubicK

protected

double _globalPenticK

protected

double _globalQuarticK

protected

double _globalSexticK

protected

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

AmoebaOutOfPlaneBendForce.h

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation