ForceFields::AngleConstraintContrib Class Reference

An angle range constraint modelled after a AngleBendContrib. More...

#include <AngleConstraint.h>

Inheritance diagram for ForceFields::AngleConstraintContrib:

Public Member Functions
	AngleConstraintContrib ()
	AngleConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, double minAngleDeg, double maxAngleDeg, double forceConst)
	Constructor.
	AngleConstraintContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, bool relative, double minAngleDeg, double maxAngleDeg, double forceConst)
	~AngleConstraintContrib () override=default
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
AngleConstraintContrib *	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

An angle range constraint modelled after a AngleBendContrib.

Definition at line 18 of file AngleConstraint.h.

Constructor & Destructor Documentation

AngleConstraintContrib() [1/3]

ForceFields::AngleConstraintContrib::AngleConstraintContrib ( )

inline

Definition at line 21 of file AngleConstraint.h.

AngleConstraintContrib() [2/3]

ForceFields::AngleConstraintContrib::AngleConstraintContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		double	minAngleDeg,
		double	maxAngleDeg,
		double	forceConst
	)

Constructor.

Parameters

owner	pointer to the owning ForceField
idx1	index of atom1 in the ForceField's positions
idx2	index of atom2 in the ForceField's positions
idx3	index of atom3 in the ForceField's positions
minAngle	minimum angle, must be between 0.0 and 180.0
maxAngle	maximum angle, must be between 0.0 and 180.0
forceConst	force Constant

AngleConstraintContrib() [3/3]

ForceFields::AngleConstraintContrib::AngleConstraintContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		bool	relative,
		double	minAngleDeg,
		double	maxAngleDeg,
		double	forceConst
	)

~AngleConstraintContrib()

ForceFields::AngleConstraintContrib::~AngleConstraintContrib ( )

overridedefault

Member Function Documentation

copy()

AngleConstraintContrib * ForceFields::AngleConstraintContrib::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 47 of file AngleConstraint.h.

getEnergy()

double ForceFields::AngleConstraintContrib::getEnergy ( double *  pos ) const

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::AngleConstraintContrib::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:

• AngleConstraint.h