NonbondedForceImpl Class Reference

This is the internal implementation of NonbondedForce. More...

#include <NonbondedForceImpl.h>

Inheritance diagram for NonbondedForceImpl:

Public Member Functions
	NonbondedForceImpl (NonbondedForce &owner)
	~NonbondedForceImpl ()
void	initialize (ContextImpl &context)
	This is called after the ForceImpl is created and before updateContextState(), calcForces(), or calcEnergy() is called on it.
NonbondedForce &	getOwner ()
	Get the Force object from which this ForceImpl was created.
void	updateContextState (ContextImpl &context)
	This method is called at the beginning of each time step.
double	calcForcesAndEnergy (ContextImpl &context, bool includeForces, bool includeEnergy, int groups)
	Calculate the force on each particle generated by this ForceImpl and/or this ForceImpl's contribution to the potential energy of the system.
std::map< std::string, double >	getDefaultParameters ()
	Get a map containing the default values for all adjustable parameters defined by this ForceImpl.
std::vector< std::string >	getKernelNames ()
	Get the names of all Kernels used by this Force.
void	updateParametersInContext (ContextImpl &context)
Public Member Functions inherited from ForceImpl
virtual	~ForceImpl ()
virtual std::vector< std::pair < int, int > >	getBondedParticles () const
	Get pairs of particles connected by bonds by this force.

Static Public Member Functions
static void	calcEwaldParameters (const System &system, const NonbondedForce &force, double &alpha, int &kmaxx, int &kmaxy, int &kmaxz)
	This is a utility routine that calculates the values to use for alpha and kmax when using Ewald summation.
static void	calcPMEParameters (const System &system, const NonbondedForce &force, double &alpha, int &xsize, int &ysize, int &zsize)
	This is a utility routine that calculates the values to use for alpha and grid size when using Particle Mesh Ewald.
static double	calcDispersionCorrection (const System &system, const NonbondedForce &force)
	Compute the coefficient which, when divided by the periodic box volume, gives the long range dispersion correction to the energy.

Detailed Description

This is the internal implementation of NonbondedForce.

Constructor & Destructor Documentation

NonbondedForceImpl

(

NonbondedForce &

owner

)

~NonbondedForceImpl

(

)

Member Function Documentation

static double calcDispersionCorrection ( const System &  system, const NonbondedForce &  force  )

static

Compute the coefficient which, when divided by the periodic box volume, gives the long range dispersion correction to the energy.

static void calcEwaldParameters ( const System &  system, const NonbondedForce &  force, double &  alpha, int &  kmaxx, int &  kmaxy, int &  kmaxz  )

static

This is a utility routine that calculates the values to use for alpha and kmax when using Ewald summation.

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

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)

Implements ForceImpl.

static void calcPMEParameters ( const System &  system, const NonbondedForce &  force, double &  alpha, int &  xsize, int &  ysize, int &  zsize  )

static

This is a utility routine that calculates the values to use for alpha and grid size when using Particle Mesh Ewald.

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

inlinevirtual

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.

Implements ForceImpl.

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

virtual

Get the names of all Kernels used by this Force.

Implements ForceImpl.

NonbondedForce& getOwner ( )

inlinevirtual

Get the Force object from which this ForceImpl was created.

Implements ForceImpl.

void initialize ( ContextImpl &  context )

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.

Implements ForceImpl.

void updateContextState ( ContextImpl &  context )

inlinevirtual

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

Implements ForceImpl.

void updateParametersInContext

(

ContextImpl &

context

)

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

• NonbondedForceImpl.h