DistGeom::DistViolationContribs Class Reference

#include <DistViolationContribs.h>

Inheritance diagram for DistGeom::DistViolationContribs:

Public Member Functions
	DistViolationContribs ()=default
	DistViolationContribs (ForceFields::ForceField *owner)
	Constructor.
double	getEnergy (double *pos) const override
	returns our contribution to the energy of a position
void	getGrad (double *pos, double *grad) const override
	calculates our contribution to the gradients of a position
DistViolationContribs *	copy () const override
	return a copy
void	addContrib (unsigned int idx1, unsigned int idx2, double ub, double lb, double weight=1.0)
bool	empty () const
unsigned int	size () const
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 violations of the upper and lower bounds by distance between two points

Definition at line 33 of file DistViolationContribs.h.

Constructor & Destructor Documentation

DistViolationContribs() [1/2]

DistGeom::DistViolationContribs::DistViolationContribs ( )

default

Referenced by copy().

DistViolationContribs() [2/2]

DistGeom::DistViolationContribs::DistViolationContribs

(

ForceFields::ForceField *

owner

)

Constructor.

Parameters

owner

pointer to the owning ForceField

Member Function Documentation

addContrib()

void DistGeom::DistViolationContribs::addContrib ( unsigned int idx1, unsigned int idx2, double ub, double lb, double weight = 1.0 )

inline

Definition at line 51 of file DistViolationContribs.h.

copy()

DistViolationContribs * DistGeom::DistViolationContribs::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 47 of file DistViolationContribs.h.

References DistViolationContribs().

empty()

bool DistGeom::DistViolationContribs::empty ( ) const

inline

Definition at line 55 of file DistViolationContribs.h.

getEnergy()

double DistGeom::DistViolationContribs::getEnergy ( double * pos ) const

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void DistGeom::DistViolationContribs::getGrad ( double * pos, double * grad ) const

overridevirtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

size()

unsigned int DistGeom::DistViolationContribs::size ( ) const

inline

Definition at line 56 of file DistViolationContribs.h.

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

• DistViolationContribs.h