DistGeom::FourthDimContrib Class Reference

#include <FourthDimContrib.h>

Inheritance diagram for DistGeom::FourthDimContrib:

Public Member Functions
	FourthDimContrib ()
	FourthDimContrib (ForceFields::ForceField *owner, unsigned int idx, double weight)
	Constructor. More...
double	getEnergy (double *pos) const override
	return the contribution of this contrib to the energy of a given state More...
void	getGrad (double *pos, double *grad) const override
FourthDimContrib *	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 term used in penalizing chirality violations

Definition at line 15 of file FourthDimContrib.h.

Constructor & Destructor Documentation

FourthDimContrib() [1/2]

DistGeom::FourthDimContrib::FourthDimContrib ( )

inline

Definition at line 18 of file FourthDimContrib.h.

FourthDimContrib() [2/2]

DistGeom::FourthDimContrib::FourthDimContrib ( ForceFields::ForceField *  owner, unsigned int  idx, double  weight  )

inline

Constructor.

Parameters

owner	pointer to the owning ForceField
idx	the index of the atom to be considered
weight	(optional) the weight to be used for this contrib

Definition at line 27 of file FourthDimContrib.h.

References ForceFields::ForceField::dimension(), and PRECONDITION.

Member Function Documentation

copy()

FourthDimContrib * DistGeom::FourthDimContrib::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 55 of file FourthDimContrib.h.

getEnergy()

double DistGeom::FourthDimContrib::getEnergy ( double *  pos ) const

inlineoverridevirtual

return the contribution of this contrib to the energy of a given state

Implements ForceFields::ForceFieldContrib.

Definition at line 36 of file FourthDimContrib.h.

References PRECONDITION.

getGrad()

void DistGeom::FourthDimContrib::getGrad ( double *  pos, double *  grad  ) const

inlineoverridevirtual

calculate the contribution of this contrib to the gradient at a given state

Implements ForceFields::ForceFieldContrib.

Definition at line 47 of file FourthDimContrib.h.

References PRECONDITION.

---

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

• FourthDimContrib.h