A ForceImpl provides the internal implementation of a Force. More...

#include <ForceImpl.h>

Inheritance diagram for ForceImpl:

Public Member Functions
virtual	~ForceImpl ()

virtual void	initialize (ContextImpl &context)=0
	This is called after the ForceImpl is created and before updateContextState(), calcForces(), or calcEnergy() is called on it.

virtual const Force &	getOwner () const =0
	Get the Force object from which this ForceImpl was created.

virtual void	updateContextState (ContextImpl &context)=0
	This method is called at the beginning of each time step.

virtual double	calcForcesAndEnergy (ContextImpl &context, bool includeForces, bool includeEnergy, int groups)=0
	Calculate the force on each particle generated by this ForceImpl and/or this ForceImpl's contribution to the potential energy of the system.

virtual std::map< std::string, double >	getDefaultParameters ()=0
	Get a map containing the default values for all adjustable parameters defined by this ForceImpl.

virtual std::vector< std::string >	getKernelNames ()=0
	Get the names of all Kernels used by this Force.

virtual std::vector< std::pair < int, int > >	getBondedParticles () const
	Get pairs of particles connected by bonds by this force.

Detailed Description

A ForceImpl provides the internal implementation of a Force.

When a Context is created for a System, it creates a ForceImpl for each Force in the System. The ForceImpl is permitted to cache information from the Force or System which is needed to apply the force efficiently. If the user calls reinitialize() on the Context, all ForceImpl objects it had previously created are deleted and recreated from scratch.

This is an abstract class. Each Force subclass is responsible for defining its own ForceImpl subclass.

Constructor & Destructor Documentation

virtual ~ForceImpl ( )

inlinevirtual

Member Function Documentation

virtual double calcForcesAndEnergy	(	ContextImpl &	context,
		bool	includeForces,
		bool	includeEnergy,
		int	groups
	)

pure virtual

Calculate the force on each particle generated by this ForceImpl and/or this ForceImpl's contribution to the potential energy of the system.

Parameters

context	the context in which the system is being simulated
includeForces	true if forces should be calculated
includeEnergy	true if the energy should be calculated
groups	a set of bit flags for which force groups to include. Group i should be included if (groups&(1<<i)) != 0.

Returns: this force's contribution to the potential energy of the system, or 0 if this force does not contribute to potential energy (or if includeEnergy is false)

Implemented in GBVIForceImpl, CustomCompoundBondForceImpl, CustomHbondForceImpl, NonbondedForceImpl, CustomNonbondedForceImpl, CustomAngleForceImpl, CustomBondForceImpl, CustomExternalForceImpl, CustomGBForceImpl, CustomTorsionForceImpl, HarmonicAngleForceImpl, HarmonicBondForceImpl, PeriodicTorsionForceImpl, RBTorsionForceImpl, CMAPTorsionForceImpl, AndersenThermostatImpl, GBSAOBCForceImpl, MonteCarloAnisotropicBarostatImpl, MonteCarloBarostatImpl, and CMMotionRemoverImpl.

virtual std::vector<std::pair<int, int> > getBondedParticles ( ) const

inlinevirtual

Get pairs of particles connected by bonds by this force.

This is used to determine which particles are part of the same molecule.

Reimplemented in HarmonicBondForceImpl, and CustomBondForceImpl.

virtual std::map<std::string, double> getDefaultParameters ( )

pure virtual

Get a map containing the default values for all adjustable parameters defined by this ForceImpl.

These parameters and their default values will automatically be added to the Context.

Implemented in GBVIForceImpl, CustomCompoundBondForceImpl, CustomHbondForceImpl, NonbondedForceImpl, CustomNonbondedForceImpl, AndersenThermostatImpl, CustomAngleForceImpl, CustomBondForceImpl, CustomExternalForceImpl, CustomGBForceImpl, CustomTorsionForceImpl, HarmonicAngleForceImpl, HarmonicBondForceImpl, PeriodicTorsionForceImpl, RBTorsionForceImpl, CMAPTorsionForceImpl, MonteCarloAnisotropicBarostatImpl, MonteCarloBarostatImpl, CMMotionRemoverImpl, and GBSAOBCForceImpl.

virtual std::vector<std::string> getKernelNames ( )

pure virtual

virtual const Force& getOwner ( ) const

pure virtual

virtual void initialize ( ContextImpl & context )

pure virtual

This is called after the ForceImpl is created and before updateContextState(), calcForces(), or calcEnergy() is called on it.

This allows it to do any necessary initialization.

Implemented in CustomCompoundBondForceImpl, CustomHbondForceImpl, NonbondedForceImpl, CustomNonbondedForceImpl, CustomAngleForceImpl, CustomBondForceImpl, CustomExternalForceImpl, CustomGBForceImpl, CustomTorsionForceImpl, HarmonicAngleForceImpl, HarmonicBondForceImpl, PeriodicTorsionForceImpl, RBTorsionForceImpl, AndersenThermostatImpl, CMAPTorsionForceImpl, MonteCarloAnisotropicBarostatImpl, MonteCarloBarostatImpl, GBSAOBCForceImpl, GBVIForceImpl, and CMMotionRemoverImpl.

virtual void updateContextState ( ContextImpl & context )

pure virtual

This method is called at the beginning of each time step.

It give the ForceImpl a chance to modify the state variables (positions, velocities, and parameters) stored in the Context in arbitrary ways before integration is performed.

Parameters

context the context in which the system is being simulated

Implemented in GBVIForceImpl, CustomCompoundBondForceImpl, CustomHbondForceImpl, NonbondedForceImpl, CustomNonbondedForceImpl, CustomAngleForceImpl, CustomBondForceImpl, CustomExternalForceImpl, CustomGBForceImpl, CustomTorsionForceImpl, HarmonicAngleForceImpl, HarmonicBondForceImpl, PeriodicTorsionForceImpl, RBTorsionForceImpl, AndersenThermostatImpl, CMAPTorsionForceImpl, MonteCarloAnisotropicBarostatImpl, MonteCarloBarostatImpl, GBSAOBCForceImpl, and CMMotionRemoverImpl.

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

ForceImpl.h

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation