ForceFields::MMFF::PositionConstraintContrib Class Reference

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

#include <PositionConstraint.h>

Inheritance diagram for ForceFields::MMFF::PositionConstraintContrib:

Public Member Functions
	PositionConstraintContrib ()
	PositionConstraintContrib (ForceField *owner, unsigned int idx, double maxDispl, double forceConst)
	Constructor. More...
	~PositionConstraintContrib () override=default
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...
PositionConstraintContrib *	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 position constraint of the type 0.5k * deltaX^2.

Definition at line 23 of file MMFF/PositionConstraint.h.

Constructor & Destructor Documentation

PositionConstraintContrib() [1/2]

ForceFields::MMFF::PositionConstraintContrib::PositionConstraintContrib ( )

inline

Definition at line 26 of file MMFF/PositionConstraint.h.

PositionConstraintContrib() [2/2]

ForceFields::MMFF::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::MMFF::PositionConstraintContrib::~PositionConstraintContrib ( )

overridedefault

Member Function Documentation

copy()

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

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

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

getEnergy()

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

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::MMFF::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:

• MMFF/PositionConstraint.h