DistGeom::ChiralViolationContribs Class Reference

#include <ChiralViolationContribs.h>

Inheritance diagram for DistGeom::ChiralViolationContribs:

Public Member Functions
	ChiralViolationContribs ()=default
	ChiralViolationContribs (ForceFields::ForceField *owner)
	Constructor.
void	addContrib (const ChiralSet *cset, double weight=1.0)
	adds a new chiral constraint
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
ChiralViolationContribs *	copy () const override
	return a copy
bool	empty () const
unsigned int	size () const
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 the violation of chirality at atom centers

Definition at line 46 of file ChiralViolationContribs.h.

Constructor & Destructor Documentation

ChiralViolationContribs() [1/2]

DistGeom::ChiralViolationContribs::ChiralViolationContribs ( )

default

Referenced by copy().

ChiralViolationContribs() [2/2]

DistGeom::ChiralViolationContribs::ChiralViolationContribs

(

ForceFields::ForceField *

owner

)

Constructor.

Parameters

owner	pointer to the owning forcefield
cset	a chiral set containing the four chiral atom ids (in sequence) and the upper and lower limits on the signed chiral volume
weight	(optional) the weight to be used for this contrib

Member Function Documentation

addContrib()

void DistGeom::ChiralViolationContribs::addContrib	(	const ChiralSet *	cset,
		double	weight = 1.0 )

adds a new chiral constraint

Parameters

cset	a chiral set containing the four chiral atom ids (in sequence) and the upper and lower limits on the signed chiral volume
weight	(optional) the weight to be used for this contrib

copy()

ChiralViolationContribs * DistGeom::ChiralViolationContribs::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 78 of file ChiralViolationContribs.h.

References ChiralViolationContribs().

empty()

bool DistGeom::ChiralViolationContribs::empty ( ) const

inline

Definition at line 81 of file ChiralViolationContribs.h.

getEnergy()

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

overridevirtual

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

Implements ForceFields::ForceFieldContrib.

getGrad()

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

overridevirtual

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

Implements ForceFields::ForceFieldContrib.

size()

unsigned int DistGeom::ChiralViolationContribs::size ( ) const

inline

Definition at line 82 of file ChiralViolationContribs.h.

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

• ChiralViolationContribs.h