ForceFields::DistanceConstraintContribs Class Reference

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

#include <DistanceConstraints.h>

Inheritance diagram for ForceFields::DistanceConstraintContribs:

Public Member Functions
	DistanceConstraintContribs ()=default
	DistanceConstraintContribs (ForceField *owner)
	Constructor.
	~DistanceConstraintContribs () override=default
void	addContrib (unsigned int idx1, unsigned int idx2, double minLen, double maxLen, double forceConstant)
	Add contribution to this contrib.
void	addContrib (unsigned int idx1, unsigned int idx2, bool relative, double minLen, double maxLen, double forceConstant)
	Add contribution to this contrib.
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
DistanceConstraintContribs *	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 distance constraint potentials.

Definition at line 36 of file DistanceConstraints.h.

Constructor & Destructor Documentation

DistanceConstraintContribs() [1/2]

ForceFields::DistanceConstraintContribs::DistanceConstraintContribs ( )

default

Referenced by copy().

DistanceConstraintContribs() [2/2]

ForceFields::DistanceConstraintContribs::DistanceConstraintContribs

(

ForceField *

owner

)

Constructor.

Parameters

owner

pointer to the owning ForceField

References ForceFields::ForceFieldContrib::ForceField.

~DistanceConstraintContribs()

ForceFields::DistanceConstraintContribs::~DistanceConstraintContribs ( )

overridedefault

Member Function Documentation

addContrib() [1/2]

void ForceFields::DistanceConstraintContribs::addContrib	(	unsigned int	idx1,
		unsigned int	idx2,
		bool	relative,
		double	minLen,
		double	maxLen,
		double	forceConstant )

Add contribution to this contrib.

Parameters

idx1	index of atom1 in the ForceField's positions
idx2	index of atom2 in the ForceField's positions
relative	whether to add the provided distance to the current distance
minLen	minimum distance
maxLen	maximum distance
forceConst	force Constant

addContrib() [2/2]

void ForceFields::DistanceConstraintContribs::addContrib	(	unsigned int	idx1,
		unsigned int	idx2,
		double	minLen,
		double	maxLen,
		double	forceConstant )

Add contribution to this contrib.

Parameters

idx1	index of atom1 in the ForceField's positions
idx2	index of atom2 in the ForceField's positions
minLen	minimum distance
maxLen	maximum distance
forceConst	force Constant

copy()

DistanceConstraintContribs * ForceFields::DistanceConstraintContribs::copy ( ) const

inlineoverridevirtual

Copy constructor.

Implements ForceFields::ForceFieldContrib.

Definition at line 86 of file DistanceConstraints.h.

References DistanceConstraintContribs().

empty()

bool ForceFields::DistanceConstraintContribs::empty ( ) const

inline

Return true if there are no contributions in this contrib.

Definition at line 91 of file DistanceConstraints.h.

getEnergy()

double ForceFields::DistanceConstraintContribs::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::DistanceConstraintContribs::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::DistanceConstraintContribs::size ( ) const

inline

Get number of contributions in this contrib.

Definition at line 94 of file DistanceConstraints.h.

---

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

• DistanceConstraints.h