ForceFields::UFF::DistanceConstraintContrib Class Reference

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

#include <DistanceConstraint.h>

Inheritance diagram for ForceFields::UFF::DistanceConstraintContrib:

Public Member Functions
	DistanceConstraintContrib ()
	DistanceConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, double minLen, double maxLen, double forceConst)
	Constructor. More...
	DistanceConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, bool relative, double minLen, double maxLen, double forceConst)
	~DistanceConstraintContrib ()
double	getEnergy (double *pos) const
	returns our contribution to the energy of a position More...
void	getGrad (double *pos, double *grad) const
	calculates our contribution to the gradients of a position More...
virtual DistanceConstraintContrib *	copy () const
	return a copy More...
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
	our owning ForceField More...

Detailed Description

A distance range constraint modelled after a BondStretchContrib.

Definition at line 21 of file UFF/DistanceConstraint.h.

Constructor & Destructor Documentation

DistanceConstraintContrib() [1/3]

ForceFields::UFF::DistanceConstraintContrib::DistanceConstraintContrib ( )

inline

Definition at line 23 of file UFF/DistanceConstraint.h.

Referenced by copy().

DistanceConstraintContrib() [2/3]

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

DistanceConstraintContrib() [3/3]

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

~DistanceConstraintContrib()

ForceFields::UFF::DistanceConstraintContrib::~DistanceConstraintContrib ( )

inline

Definition at line 41 of file UFF/DistanceConstraint.h.

References getEnergy(), and getGrad().

Member Function Documentation

copy()

virtual DistanceConstraintContrib* ForceFields::UFF::DistanceConstraintContrib::copy ( ) const

inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 48 of file UFF/DistanceConstraint.h.

References DistanceConstraintContrib().

getEnergy()

double ForceFields::UFF::DistanceConstraintContrib::getEnergy ( double *  pos ) const

virtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ~DistanceConstraintContrib().

getGrad()

void ForceFields::UFF::DistanceConstraintContrib::getGrad ( double *  pos, double *  grad  ) const

virtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by ~DistanceConstraintContrib().

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

• UFF/DistanceConstraint.h