ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.

ProtoMol::ForceGroup Class Reference

#include <ForceGroup.h>

Constructor & Destructor Documentation

ProtoMol::ForceGroup::ForceGroup ( )

ProtoMol::ForceGroup::~ForceGroup ( )

void ProtoMol::ForceGroup::addExtendedForce ( ExtendedForce * force )

Add a new extended force to this group.

void ProtoMol::ForceGroup::addForce ( Force * force )

Add a new force, just cast it and add it to the correct list if non-zero ...

void ProtoMol::ForceGroup::addMetaForce ( MetaForce * force )

Add a new meta force to this group.

void ProtoMol::ForceGroup::addMollyForce ( MollyForce * force )

Add a new MOLLY force to this group.

void ProtoMol::ForceGroup::addSystemForce ( SystemForce * force )

Add a new system force to this group.

bool ProtoMol::ForceGroup::anyExtendedForces ( void ) const [inline]

Determine if there are any extended forces in this group.

bool ProtoMol::ForceGroup::anyForces ( void ) const [inline]

Determine if there are any forces in this group.

bool ProtoMol::ForceGroup::anyMetaForces ( void ) const [inline]

Determine if there are any meta forces in this group.

bool ProtoMol::ForceGroup::anyMollyForces ( void ) const [inline]

Determine if there are any MOLLY forces in this group.

bool ProtoMol::ForceGroup::anySystemForces ( void ) const [inline]

Determine if there are any system forces in this group.

void ProtoMol::ForceGroup::evaluateExtendedForces ( GenericTopology * topo,

const Vector3DBlock * positions,

const Vector3DBlock * velocities,

Vector3DBlock * forces,

ScalarStructure * energies

) const

Evaluate all extended forces in this group.

void ProtoMol::ForceGroup::evaluateMollyForces ( GenericTopology * topo,

const Vector3DBlock * positions,

std::vector< ReducedHessAngle > * angleFilter

) const

void ProtoMol::ForceGroup::evaluateSystemForces ( GenericTopology * topo,

const Vector3DBlock * positions,

Vector3DBlock * forces,

ScalarStructure * energies

) const

Evaluate all system forces in this group.

vector< Force * > ProtoMol::ForceGroup::getDeepMetaForces ( ) const

Retrieve all forces stored in meta forces.

void ProtoMol::ForceGroup::getDefinition ( std::vector< MakeableDefinition > & forces ) const

vector< Force * > ProtoMol::ForceGroup::getForces ( ) const

Retrieve all forces.

void ProtoMol::ForceGroup::uncache ( )

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

Last update: . GNU GENERAL PUBLIC LICENSE, copyrighted by the University of Notre Dame and the University of Bergen, Norway.


Public Member Functions
	ForceGroup ()
	~ForceGroup ()
void	evaluateSystemForces (GenericTopology topo, const Vector3DBlock positions, Vector3DBlock forces, ScalarStructure energies) const
void	evaluateExtendedForces (GenericTopology topo, const Vector3DBlock positions, const Vector3DBlock velocities, Vector3DBlock forces, ScalarStructure *energies) const
void	evaluateMollyForces (GenericTopology topo, const Vector3DBlock positions, std::vector< ReducedHessAngle > *angleFilter) const
bool	anyForces (void) const
bool	anySystemForces (void) const
bool	anyExtendedForces (void) const
bool	anyMollyForces (void) const
bool	anyMetaForces (void) const
void	addSystemForce (SystemForce *force)
void	addExtendedForce (ExtendedForce *force)
void	addMollyForce (MollyForce *force)
std::vector< Force * >	getForces () const
std::vector< Force * >	getDeepMetaForces () const
void	addMetaForce (MetaForce *force)
void	addForce (Force *force)
void	getDefinition (std::vector< MakeableDefinition > &forces) const
void	uncache ()
Private Attributes
std::list< SystemForce * >	mySystemForcesList
std::list< ExtendedForce * >	myExtendedForcesList
std::list< MollyForce * >	myMollyForcesList
std::list< MetaForce * >	myMetaForcesList