ForceFields::UFF::DistanceConstraintContrib Class Reference

A distance range constraint modelled after a BondStretchContrib. More...

#include <DistanceConstraint.h>

Inheritance diagram for ForceFields::UFF::DistanceConstraintContrib:

List of all members.

Public Member Functions
	DistanceConstraintContrib ()
	DistanceConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, double minLen, double maxLen, double forceConst)
	Constructor.
	~DistanceConstraintContrib ()
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 distance range constraint modelled after a BondStretchContrib.

Definition at line 15 of file DistanceConstraint.h.

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Constructor & Destructor Documentation

ForceFields::UFF::DistanceConstraintContrib::DistanceConstraintContrib

(

)

[inline]

Definition at line 17 of file DistanceConstraint.h.

ForceFields::UFF::DistanceConstraintContrib::DistanceConstraintContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		double	minLen,
		double	maxLen,
		double	forceConst
	)

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
	minLen	minimum distance
	maxLen	maximum distance
	forceConst	force Constant

ForceFields::UFF::DistanceConstraintContrib::~DistanceConstraintContrib

(

)

[inline]

Definition at line 31 of file DistanceConstraint.h.

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Member Function Documentation

double ForceFields::UFF::DistanceConstraintContrib::getEnergy

(

double *

pos

)

const [virtual]

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

void ForceFields::UFF::DistanceConstraintContrib::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:

• DistanceConstraint.h

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