AmoebaWcaDispersionForceImpl Class Reference

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

#include <AmoebaWcaDispersionForceImpl.h>

Inheritance diagram for AmoebaWcaDispersionForceImpl:

Public Member Functions
	AmoebaWcaDispersionForceImpl (const AmoebaWcaDispersionForce &owner)
	~AmoebaWcaDispersionForceImpl ()
void	initialize (ContextImpl &context)
	This is called after the ForceImpl is created and before updateContextState(), calcForces(), or calcEnergy() is called on it. More...
const AmoebaWcaDispersionForce &	getOwner () const
	Get the Force object from which this ForceImpl was created. More...
void	updateContextState (ContextImpl &context)
	This method is called at the beginning of each time step. More...
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. More...
std::map< std::string, double >	getDefaultParameters ()
	Get a map containing the default values for all adjustable parameters defined by this ForceImpl. More...
std::vector< std::string >	getKernelNames ()
	Get the names of all Kernels used by this Force. More...
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. More...

Static Public Member Functions
static void	getMaximumDispersionEnergy (const AmoebaWcaDispersionForce &force, int particleIndex, double &maxDispersionEnergy)
	Get the maximum dispersion energy for a particle. More...
static double	getTotalMaximumDispersionEnergy (const AmoebaWcaDispersionForce &force)
	Get the total maximum dispersion energy. More...

Detailed Description

This is the internal implementation of AmoebaWcaDispersionForce.

Constructor & Destructor Documentation

AmoebaWcaDispersionForceImpl

(

const AmoebaWcaDispersionForce &

owner

)

~AmoebaWcaDispersionForceImpl

(

)

Member Function Documentation

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.

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.

static void getMaximumDispersionEnergy ( const AmoebaWcaDispersionForce &  force, int  particleIndex, double &  maxDispersionEnergy  )

static

Get the maximum dispersion energy for a particle.

Parameters

force	AmoebaWcaDispersionForce reference
particleIndex	the particle index
maxDispersionEnergy	maximum dispersion energy

const AmoebaWcaDispersionForce& getOwner ( ) const

inlinevirtual

Get the Force object from which this ForceImpl was created.

Implements ForceImpl.

static double getTotalMaximumDispersionEnergy ( const AmoebaWcaDispersionForce &  force )

static

Get the total maximum dispersion energy.

Parameters

force

AmoebaWcaDispersionForce reference

Returns

total maximum dispersion energy for the system

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:

• AmoebaWcaDispersionForceImpl.h