OpenMD::Electrostatic Class Reference

Inheritance diagram for OpenMD::Electrostatic:

Public Member Functions
void	setForceField (ForceField *ff)
void	setSimulatedAtomTypes (AtomTypeSet &simtypes)
void	setSimInfo (SimInfo *info)
void	addType (AtomType *atomType)
virtual void	calcForce (InteractionData &idat)
virtual void	calcSelfCorrection (SelfData &sdat)
virtual string	getName ()
virtual RealType	getSuggestedCutoffRadius (pair< AtomType *, AtomType * > atypes)
void	setCutoffRadius (RealType rCut)
void	setElectrostaticSummationMethod (ElectrostaticSummationMethod esm)
void	setElectrostaticScreeningMethod (ElectrostaticScreeningMethod sm)
void	setDampingAlpha (RealType alpha)
void	setReactionFieldDielectric (RealType dielectric)
void	calcSurfaceTerm (bool slabGeometry, int axis, RealType &pot)
void	ReciprocalSpaceSum (RealType &pot)
RealType	getFieldFunction (RealType r)
void	getSitePotentials (Atom *a1, Atom *a2, bool excluded, RealType &spot1, RealType &spot2)
Public Member Functions inherited from OpenMD::ElectrostaticInteraction
virtual InteractionFamily	getFamily ()
virtual int	getHash ()

Detailed Description

Definition at line 91 of file Electrostatic.hpp.

Constructor & Destructor Documentation

Electrostatic()

OpenMD::Electrostatic::Electrostatic

(

)

Definition at line 74 of file Electrostatic.cpp.

~Electrostatic()

OpenMD::Electrostatic::~Electrostatic

(

)

Definition at line 83 of file Electrostatic.cpp.

Member Function Documentation

addType()

void OpenMD::Electrostatic::addType

(

AtomType *

atomType

)

Definition at line 686 of file Electrostatic.cpp.

calcForce()

void OpenMD::Electrostatic::calcForce ( InteractionData & idat )

virtual

Implements OpenMD::NonBondedInteraction.

Definition at line 829 of file Electrostatic.cpp.

calcSelfCorrection()

void OpenMD::Electrostatic::calcSelfCorrection ( SelfData & sdat )

virtual

Implements OpenMD::ElectrostaticInteraction.

Definition at line 1231 of file Electrostatic.cpp.

calcSurfaceTerm()

void OpenMD::Electrostatic::calcSurfaceTerm	(	bool	slabGeometry,
		int	axis,
		RealType &	pot )

Definition at line 1305 of file Electrostatic.cpp.

getFieldFunction()

RealType OpenMD::Electrostatic::getFieldFunction

(

RealType

r

)

Definition at line 1866 of file Electrostatic.cpp.

getName()

virtual string OpenMD::Electrostatic::getName ( )

inlinevirtual

Implements OpenMD::NonBondedInteraction.

Definition at line 101 of file Electrostatic.hpp.

getSitePotentials()

void OpenMD::Electrostatic::getSitePotentials	(	Atom *	a1,
		Atom *	a2,
		bool	excluded,
		RealType &	spot1,
		RealType &	spot2 )

Definition at line 1762 of file Electrostatic.cpp.

getSuggestedCutoffRadius()

RealType OpenMD::Electrostatic::getSuggestedCutoffRadius ( pair< AtomType *, AtomType * > atypes )

virtual

Implements OpenMD::NonBondedInteraction.

Definition at line 1409 of file Electrostatic.cpp.

ReciprocalSpaceSum()

void OpenMD::Electrostatic::ReciprocalSpaceSum

(

RealType &

pot

)

Definition at line 1417 of file Electrostatic.cpp.

setCutoffRadius()

void OpenMD::Electrostatic::setCutoffRadius

(

RealType

rCut

)

Definition at line 807 of file Electrostatic.cpp.

setDampingAlpha()

void OpenMD::Electrostatic::setDampingAlpha

(

RealType

alpha

)

Definition at line 820 of file Electrostatic.cpp.

setElectrostaticScreeningMethod()

void OpenMD::Electrostatic::setElectrostaticScreeningMethod

(

ElectrostaticScreeningMethod

sm

)

Definition at line 816 of file Electrostatic.cpp.

setElectrostaticSummationMethod()

void OpenMD::Electrostatic::setElectrostaticSummationMethod

(

ElectrostaticSummationMethod

esm

)

Definition at line 812 of file Electrostatic.cpp.

setForceField()

void OpenMD::Electrostatic::setForceField

(

ForceField *

ff

)

Definition at line 85 of file Electrostatic.cpp.

setReactionFieldDielectric()

void OpenMD::Electrostatic::setReactionFieldDielectric

(

RealType

dielectric

)

Definition at line 824 of file Electrostatic.cpp.

setSimInfo()

void OpenMD::Electrostatic::setSimInfo ( SimInfo * info )

inline

Definition at line 97 of file Electrostatic.hpp.

setSimulatedAtomTypes()

void OpenMD::Electrostatic::setSimulatedAtomTypes

(

AtomTypeSet &

simtypes

)

Definition at line 90 of file Electrostatic.cpp.

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

• nonbonded/Electrostatic.hpp
• nonbonded/Electrostatic.cpp