DistGeom::DistViolationContrib Class Reference

#include <DistViolationContrib.h>

Inheritance diagram for DistGeom::DistViolationContrib:

List of all members.

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
	returns our contribution to the energy of a position
void	getGrad (double *pos, double *grad) const
	calculates our contribution to the gradients of a position

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Detailed Description

A term to capture the violation of the upper and lower bounds by distance between two points

Definition at line 14 of file DistViolationContrib.h.

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Constructor & Destructor Documentation

DistGeom::DistViolationContrib::DistViolationContrib

(

)

[inline]

Definition at line 16 of file DistViolationContrib.h.

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

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Member Function Documentation

double DistGeom::DistViolationContrib::getEnergy

(

double *

pos

)

const [virtual]

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

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

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

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