RdcForce Class Reference

This is the RDC Force. More...

#include <RdcForce.h>

Inheritance diagram for RdcForce:

Public Member Functions
	RdcForce ()
	Default constructor. More...
void	updateParametersInContext (OpenMM::Context &context)
	Update the per-restraint parameters in a Context to match those stored in this Force object. More...
int	getNumExperiments () const
int	getNumRestraints (int experiment) const
int	getNumTotalRestraints () const
int	addExperiment (std::vector< int > rdcIndices)
	Create a new experiment. More...
int	addRdcRestraint (int particle1, int particle2, float kappa, float dObs, float tolerance, float force_const, float weight)
	Create new RDC restraint. More...
void	updateRdcRestraint (int index, int particle1, int particle2, float kappa, float dObs, float tolerance, float force_const, float weight)
	Modify an existing RDC restraint. More...
void	getExperimentInfo (int index, std::vector< int > &restraints) const
	Get the parameters of an experiment. More...
void	getRdcRestraintInfo (int index, int &particle1, int &partcile2, float &kappa, float &dObs, float &tolerance, float &force_const, float &weight, int &globalIndex) const
	Get the parameters of an RDC restraint. More...

Protected Member Functions
OpenMM::ForceImpl *	createImpl () const

Detailed Description

This is the RDC Force.

Constructor & Destructor Documentation

RdcForce

(

)

Default constructor.

Member Function Documentation

int addExperiment

(

std::vector< int >

rdcIndices

)

Create a new experiment.

Parameters

rdcIndices

The indices of the Rdc restraints in this experiment.

Returns

The index of the new experiment.

int addRdcRestraint	(	int	particle1,
		int	particle2,
		float	kappa,
		float	dObs,
		float	tolerance,
		float	force_const,
		float	weight
	)

Create new RDC restraint.

Parameters

particle1	The index of atom 1
particle2	The index of atom 2
kappa	The kappa parameter
dObs	The dObs parameter
tolerance	The tolerance parameter
force_const	The force constant of the restraint
weight	The weight parameter

Returns

index The index of the new restraint

OpenMM::ForceImpl* createImpl ( ) const

protected

void getExperimentInfo	(	int	index,
		std::vector< int > &	restraints
	)		const

Get the parameters of an experiment.

Parameters

index	The index of the experiment
restraints	The indices of the restraints in the experiment.

int getNumExperiments

(

)

const

Returns

The number of experiments.

int getNumRestraints

(

int

experiment

)

const

Parameters

experiment

The index of the experiment.

Returns

The number of RDC restraints.

int getNumTotalRestraints

(

)

const

Returns

The number of RDC restraints.

void getRdcRestraintInfo	(	int	index,
		int &	particle1,
		int &	partcile2,
		float &	kappa,
		float &	dObs,
		float &	tolerance,
		float &	force_const,
		float &	weight,
		int &	globalIndex
	)		const

Get the parameters of an RDC restraint.

Parameters

index	The index of the restraint
particle1	The index of atom 1
particle2	The index of atom 2
kappa	The kappa parameter
dObs	The dObs parameter
tolerance	The tolerance parameter
force_const	The force constant of the restraint
weight	The weight parameter
globalIndex	The global index of the restraint

void updateParametersInContext

(

OpenMM::Context &

context

)

Update the per-restraint 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 updateRdcRestaint() to modify the parameters of a restraint, then call updateParametersInContext() to copy them over to the Context.

This method has several limitations. The only information it updates is the values of per-restraint parameters. All other aspects of the Force (such as the energy function) are unaffected and can only be changed by reinitializing the Context. The set of particles involved in a restraint cannot be changed, nor can new restraints be added.

void updateRdcRestraint	(	int	index,
		int	particle1,
		int	particle2,
		float	kappa,
		float	dObs,
		float	tolerance,
		float	force_const,
		float	weight
	)

Modify an existing RDC restraint.

Parameters

index	The index of the restraint
particle1	The index of atom 1
particle2	The index of atom 2
kappa	The kappa parameter
dObs	The dObs parameter
tolerance	The tolerance parameter
force_const	The force constant of the restraint
weight	The weight parameter

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

• RdcForce.h