ForceFields::PositionConstraintContrib Class Reference

A position constraint of the type 0.5k * deltaX^2. More...

#include <PositionConstraint.h>

Inheritance diagram for ForceFields::PositionConstraintContrib:

Public Member Functions
	PositionConstraintContrib ()
	PositionConstraintContrib (ForceField *owner, unsigned int idx, double maxDispl, double forceConst)
	Constructor.
	~PositionConstraintContrib () 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
PositionConstraintContrib *	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

A position constraint of the type 0.5k * deltaX^2.

Definition at line 19 of file PositionConstraint.h.

Constructor & Destructor Documentation

PositionConstraintContrib() [1/2]

ForceFields::PositionConstraintContrib::PositionConstraintContrib ( )

inline

Definition at line 22 of file PositionConstraint.h.

PositionConstraintContrib() [2/2]

ForceFields::PositionConstraintContrib::PositionConstraintContrib	(	ForceField *	owner,
		unsigned int	idx,
		double	maxDispl,
		double	forceConst
	)

Constructor.

Parameters

owner	pointer to the owning ForceField
idx	index of the atom in the ForceField's positions
minDispl	minimum displacement
maxDispl	maximum displacement
forceConst	force constant

~PositionConstraintContrib()

ForceFields::PositionConstraintContrib::~PositionConstraintContrib ( )

overridedefault

Member Function Documentation

copy()

PositionConstraintContrib * ForceFields::PositionConstraintContrib::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 39 of file PositionConstraint.h.

getEnergy()

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

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::PositionConstraintContrib::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:

• PositionConstraint.h