ForceFields::MMFF::DistanceConstraintContrib Class Reference

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

#include <DistanceConstraint.h>

Inheritance diagram for ForceFields::MMFF::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 () override
double	getEnergy (double *pos) const override
	returns our contribution to the energy of a position More...
void	getGrad (double *pos, double *grad) const override
	calculates our contribution to the gradients of a position More...
DistanceConstraintContrib *	copy () const override
	return a copy More...
Public Member Functions inherited from ForceFields::ForceFieldContrib
	ForceFieldContrib ()
	ForceFieldContrib (ForceFields::ForceField *owner)
virtual	~ForceFieldContrib ()
virtual double	getEnergy (double *pos) const =0
	returns our contribution to the energy of a position More...
virtual void	getGrad (double *pos, double *grad) const =0
	calculates our contribution to the gradients of a position More...
virtual ForceFieldContrib *	copy () const =0
	return a copy More...

Additional Inherited Members
Protected Attributes inherited from ForceFields::ForceFieldContrib
ForceField *	dp_forceField {nullptr}
	our owning ForceField More...

Detailed Description

A distance range constraint modelled after a BondStretchContrib.

Definition at line 22 of file MMFF/DistanceConstraint.h.

Constructor & Destructor Documentation

DistanceConstraintContrib() [1/3]

ForceFields::MMFF::DistanceConstraintContrib::DistanceConstraintContrib ( )

inline

Definition at line 25 of file MMFF/DistanceConstraint.h.

DistanceConstraintContrib() [2/3]

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

~DistanceConstraintContrib()

ForceFields::MMFF::DistanceConstraintContrib::~DistanceConstraintContrib ( )

inlineoverride

Definition at line 43 of file MMFF/DistanceConstraint.h.

Member Function Documentation

copy()

DistanceConstraintContrib * ForceFields::MMFF::DistanceConstraintContrib::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 50 of file MMFF/DistanceConstraint.h.

getEnergy()

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

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::MMFF::DistanceConstraintContrib::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:

• MMFF/DistanceConstraint.h