DistGeom::DistViolationContrib Class Reference

#include <DistViolationContrib.h>

Inheritance diagram for DistGeom::DistViolationContrib:

Public Member Functions
	DistViolationContrib ()
	DistViolationContrib (ForceFields::ForceField *owner, unsigned int idx1, unsigned int idx2, double ub, double lb, double weight=1.0)
	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
DistViolationContrib *	copy () const override
	return a copy
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 the violation of the upper and lower bounds by distance between two points

Definition at line 19 of file DistViolationContrib.h.

Constructor & Destructor Documentation

DistViolationContrib() [1/2]

DistGeom::DistViolationContrib::DistViolationContrib ( )

inline

Definition at line 22 of file DistViolationContrib.h.

DistViolationContrib() [2/2]

DistGeom::DistViolationContrib::DistViolationContrib	(	ForceFields::ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		double	ub,
		double	lb,
		double	weight = 1.0 )

Constructor.

Parameters

owner	pointer to the owning ForceField
idx1	index of end1 in the ForceField's positions
idx2	index of end2 in the ForceField's positions
ub	Upper bound on the distance
lb	Lower bound on the distance
weight	optional weight for this contribution

Member Function Documentation

copy()

DistViolationContrib * DistGeom::DistViolationContrib::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 40 of file DistViolationContrib.h.

getEnergy()

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

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

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

overridevirtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

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

• DistViolationContrib.h