SimTK::VanDerWaalsForce Class Reference

#include <VanDerWaalsForce.h>

Inheritance diagram for SimTK::VanDerWaalsForce:

List of all members.

Classes
struct	ForceAndEnergy
class	VdwAtom
struct	WallSphere
Public Types
typedef AtomSubsystem::AtomIndex	AtomIndex
typedef Real	length_t
typedef Real	area_t
typedef Real	energy_t
typedef Real	inverse_area_t
typedef Vec3	location_t
typedef Vec3	force_t
Public Member Functions
	VanDerWaalsForce (const AtomSubsystem &atomSubsystem, length_t cutoff=0.0 *nanometers)
bool	dependsOnlyOnPositions () const
void	addAtom (AtomSubsystem::AtomIndex atomIndex, length_t rMin, energy_t wellDepth)
void	addBoundarySphere (const location_t &center, length_t radius, length_t vdwRadius, energy_t wellDepth)
void	decorateAtoms (DecorationSubsystem &decorations, Real scale=1.0) const
void	decorateBoundingSpheres (DecorationSubsystem &decorations) const
void	calcForce (const State &state, Vector_< SpatialVec > &bodyForces, Vector_< Vec3 > &particleForces, Vector &mobilityForces) const
Real	calcPotentialEnergy (const State &state) const
Protected Member Functions
ForceAndEnergy	calcForceAndEnergy (const location_t &r, Real dij, Real eij) const
void	calcForce (const VdwAtom &vdwAtom1, const VdwAtom &vdwAtom2, const State &state, Vector_< SpatialVec > &bodyForces) const
energy_t	calcPotentialEnergy (const VdwAtom &vdwAtom1, const VdwAtom &vdwAtom2, const State &state) const
void	calcForce (const WallSphere &sphere, const VdwAtom &vdwAtom2, const State &state, Vector_< SpatialVec > &bodyForces) const
energy_t	calcPotentialEnergy (const WallSphere &sphere, const VdwAtom &vdwAtom2, const State &state) const
Protected Attributes
const AtomSubsystem &	atomSubsystem
std::vector< VdwAtom >	vdwAtoms
length_t	cutoff
area_t	cutoffSquared
std::vector< WallSphere >	wallSpheres

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Member Typedef Documentation

typedef AtomSubsystem::AtomIndex SimTK::VanDerWaalsForce::AtomIndex

typedef Real SimTK::VanDerWaalsForce::length_t

typedef Real SimTK::VanDerWaalsForce::area_t

typedef Real SimTK::VanDerWaalsForce::energy_t

typedef Real SimTK::VanDerWaalsForce::inverse_area_t

typedef Vec3 SimTK::VanDerWaalsForce::location_t

typedef Vec3 SimTK::VanDerWaalsForce::force_t

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Constructor & Destructor Documentation

SimTK::VanDerWaalsForce::VanDerWaalsForce	(	const AtomSubsystem &	atomSubsystem,
		length_t	cutoff = 0.0 * nanometers
	)		[inline]

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Member Function Documentation

bool SimTK::VanDerWaalsForce::dependsOnlyOnPositions

(

)

const [inline, virtual]

Reimplemented from SimTK::Force::Custom::Implementation.

void SimTK::VanDerWaalsForce::addAtom	(	AtomSubsystem::AtomIndex	atomIndex,
		length_t	rMin,
		energy_t	wellDepth
	)		[inline]

void SimTK::VanDerWaalsForce::addBoundarySphere	(	const location_t &	center,
		length_t	radius,
		length_t	vdwRadius,
		energy_t	wellDepth
	)		[inline]

void SimTK::VanDerWaalsForce::decorateAtoms	(	DecorationSubsystem &	decorations,
		Real	scale = 1.0
	)		const [inline]

void SimTK::VanDerWaalsForce::decorateBoundingSpheres

(

DecorationSubsystem &

decorations

)

const [inline]

void SimTK::VanDerWaalsForce::calcForce	(	const State &	state,
		Vector_< SpatialVec > &	bodyForces,
		Vector_< Vec3 > &	particleForces,
		Vector &	mobilityForces
	)		const [inline, virtual]

Implements SimTK::Force::Custom::Implementation.

Real SimTK::VanDerWaalsForce::calcPotentialEnergy

(

const State &

state

)

const [inline, virtual]

Implements SimTK::Force::Custom::Implementation.

ForceAndEnergy SimTK::VanDerWaalsForce::calcForceAndEnergy	(	const location_t &	r,
		Real	dij,
		Real	eij
	)		const [inline, protected]

void SimTK::VanDerWaalsForce::calcForce	(	const VdwAtom &	vdwAtom1,
		const VdwAtom &	vdwAtom2,
		const State &	state,
		Vector_< SpatialVec > &	bodyForces
	)		const [inline, protected]

energy_t SimTK::VanDerWaalsForce::calcPotentialEnergy	(	const VdwAtom &	vdwAtom1,
		const VdwAtom &	vdwAtom2,
		const State &	state
	)		const [inline, protected]

void SimTK::VanDerWaalsForce::calcForce	(	const WallSphere &	sphere,
		const VdwAtom &	vdwAtom2,
		const State &	state,
		Vector_< SpatialVec > &	bodyForces
	)		const [inline, protected]

energy_t SimTK::VanDerWaalsForce::calcPotentialEnergy	(	const WallSphere &	sphere,
		const VdwAtom &	vdwAtom2,
		const State &	state
	)		const [inline, protected]

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Member Data Documentation

const AtomSubsystem& SimTK::VanDerWaalsForce::atomSubsystem [protected]

std::vector<VdwAtom> SimTK::VanDerWaalsForce::vdwAtoms [protected]

length_t SimTK::VanDerWaalsForce::cutoff [protected]

area_t SimTK::VanDerWaalsForce::cutoffSquared [protected]

std::vector<WallSphere> SimTK::VanDerWaalsForce::wallSpheres [protected]

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

• VanDerWaalsForce.h