ForceFields::AngleConstraintContribs Class Reference

A term to capture all flat bottom angle constraint potentials. More...

#include <AngleConstraints.h>

Inheritance diagram for ForceFields::AngleConstraintContribs:

Public Member Functions
	AngleConstraintContribs ()=default
	AngleConstraintContribs (ForceField *owner)
	Constructor.
	~AngleConstraintContribs () override=default
void	addContrib (unsigned int idx1, unsigned int idx2, unsigned int idx3, double minAngleDeg, double maxAngleDeg, double forceConst)
	Add a contribution to this contrib collection.
void	addContrib (unsigned int idx1, unsigned int idx2, unsigned int idx3, bool relative, double minAngleDeg, double maxAngleDeg, double forceConst)
	Add a contribution to this contrib collection.
double	getEnergy (double *pos) const override
	return the contribution of this contrib to the energy of a given state
void	getGrad (double *pos, double *grad) const override
AngleConstraintContribs *	copy () const override
	Copy constructor.
bool	empty () const
	Return true if there are no contributions in this contrib.
unsigned int	size () const
	Get number of contributions in this contrib.
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 term to capture all flat bottom angle constraint potentials.

Definition at line 39 of file AngleConstraints.h.

Constructor & Destructor Documentation

AngleConstraintContribs() [1/2]

ForceFields::AngleConstraintContribs::AngleConstraintContribs ( )

default

Referenced by copy().

AngleConstraintContribs() [2/2]

ForceFields::AngleConstraintContribs::AngleConstraintContribs

(

ForceField *

owner

)

Constructor.

Parameters

owner

pointer to the owning ForceField

References ForceFields::ForceFieldContrib::ForceField.

~AngleConstraintContribs()

ForceFields::AngleConstraintContribs::~AngleConstraintContribs ( )

overridedefault

Member Function Documentation

addContrib() [1/2]

void ForceFields::AngleConstraintContribs::addContrib	(	unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		bool	relative,
		double	minAngleDeg,
		double	maxAngleDeg,
		double	forceConst )

Add a contribution to this contrib collection.

Parameters

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
relative	whether to add the provided angle to the current angle
minAngle	minimum angle
maxAngle	maximum angle
forceConst	force Constant

addContrib() [2/2]

void ForceFields::AngleConstraintContribs::addContrib	(	unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		double	minAngleDeg,
		double	maxAngleDeg,
		double	forceConst )

Add a contribution to this contrib collection.

Parameters

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
maxAngle	maximum angle
forceConst	force Constant

copy()

AngleConstraintContribs * ForceFields::AngleConstraintContribs::copy ( ) const

inlineoverridevirtual

Copy constructor.

Implements ForceFields::ForceFieldContrib.

Definition at line 90 of file AngleConstraints.h.

References AngleConstraintContribs().

empty()

bool ForceFields::AngleConstraintContribs::empty ( ) const

inline

Return true if there are no contributions in this contrib.

Definition at line 95 of file AngleConstraints.h.

getEnergy()

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

overridevirtual

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

Parameters

pos	positions of the atoms in the current state

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::AngleConstraintContribs::getGrad ( double * pos, double * grad ) const

overridevirtual

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

Parameters

pos	positions of the atoms in the current state
grad	gradients to be adapted

Implements ForceFields::ForceFieldContrib.

size()

unsigned int ForceFields::AngleConstraintContribs::size ( ) const

inline

Get number of contributions in this contrib.

Definition at line 98 of file AngleConstraints.h.

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

• AngleConstraints.h