ForceFields::CrystalFF::PlanarityContribs Class Reference

A term to capture all Inversion Contributionss. More...

#include <PlanarityContribs.h>

Inheritance diagram for ForceFields::CrystalFF::PlanarityContribs:

Public Member Functions
	PlanarityContribs ()=default
	PlanarityContribs (ForceField *owner)
	Constructor.
	~PlanarityContribs () override=default
void	addContrib (std::size_t idx1, std::size_t idx2, std::size_t idx3, std::size_t idx4, double forceConstant=1.0)
	Add contribution to this contrib.
double	getEnergy (double *pos) const override
	return the contribution of this contrib to the energy of a given state
void	getGrad (double *pos, double *grad) const override
PlanarityContribs *	copy () const override
	Copy constructor.
bool	empty () const
	Return true if there are no contributions in this contrib.
unsigned int	size () const
	Get number of contributions in this contrib.
Public Member Functions inherited from ForceFields::ForceFieldContrib
	ForceFieldContrib ()
	ForceFieldContrib (ForceFields::ForceField *owner)
virtual	~ForceFieldContrib ()

Additional Inherited Members
Protected Attributes inherited from ForceFields::ForceFieldContrib
ForceField *	dp_forceField {nullptr}
	our owning ForceField

Detailed Description

A term to capture all Inversion Contributionss.

Definition at line 36 of file PlanarityContribs.h.

Constructor & Destructor Documentation

PlanarityContribs() [1/2]

ForceFields::CrystalFF::PlanarityContribs::PlanarityContribs ( )

default

Referenced by copy().

PlanarityContribs() [2/2]

ForceFields::CrystalFF::PlanarityContribs::PlanarityContribs

(

ForceField *

owner

)

Constructor.

Parameters

owner

pointer to the owning ForceField

References ForceFields::ForceFieldContrib::ForceField.

~PlanarityContribs()

ForceFields::CrystalFF::PlanarityContribs::~PlanarityContribs ( )

overridedefault

Member Function Documentation

addContrib()

void ForceFields::CrystalFF::PlanarityContribs::addContrib	(	std::size_t	idx1,
		std::size_t	idx2,
		std::size_t	idx3,
		std::size_t	idx4,
		double	forceConstant = 1.0 )

Add contribution to this contrib.

Parameters

idx1
idx2
idx3
idx4
forceConst

copy()

PlanarityContribs * ForceFields::CrystalFF::PlanarityContribs::copy ( ) const

inlineoverridevirtual

Copy constructor.

Implements ForceFields::ForceFieldContrib.

Definition at line 72 of file PlanarityContribs.h.

References PlanarityContribs().

empty()

bool ForceFields::CrystalFF::PlanarityContribs::empty ( ) const

inline

Return true if there are no contributions in this contrib.

Definition at line 77 of file PlanarityContribs.h.

getEnergy()

double ForceFields::CrystalFF::PlanarityContribs::getEnergy ( double * pos ) const

overridevirtual

return the contribution of this contrib to the energy of a given state

Parameters

pos	positions of the atoms in the current state

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::CrystalFF::PlanarityContribs::getGrad ( double * pos, double * grad ) const

overridevirtual

calculate the contribution of this contrib to the gradient at a given state

Parameters

pos	positions of the atoms in the current state
grad	gradients to be adapted

Implements ForceFields::ForceFieldContrib.

size()

unsigned int ForceFields::CrystalFF::PlanarityContribs::size ( ) const

inline

Get number of contributions in this contrib.

Definition at line 80 of file PlanarityContribs.h.

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

• PlanarityContribs.h