DistGeom::ChiralViolationContrib Class Reference

#include <ChiralViolationContrib.h>

Inheritance diagram for DistGeom::ChiralViolationContrib:

Public Member Functions
	ChiralViolationContrib ()
	ChiralViolationContrib (ForceFields::ForceField *owner, const ChiralSet *cset, double weight=1.0)
	Constructor.
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
ChiralViolationContrib *	copy () const override
	return a copy
Public Member Functions inherited from ForceFields::ForceFieldContrib
	ForceFieldContrib ()
	ForceFieldContrib (ForceFields::ForceField *owner)
virtual	~ForceFieldContrib ()

Static Public Member Functions
static double	calcChiralVolume (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const double *pos, unsigned int dim)
static double	calcChiralVolume (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const RDGeom::PointPtrVect &pts)

Additional Inherited Members
Protected Attributes inherited from ForceFields::ForceFieldContrib
ForceField *	dp_forceField {nullptr}
	our owning ForceField

Detailed Description

DEPRECATED: use ChiralViolationContribs instead A term to capture the violation of chirality at an atom center

Definition at line 17 of file ChiralViolationContrib.h.

Constructor & Destructor Documentation

ChiralViolationContrib() [1/2]

DistGeom::ChiralViolationContrib::ChiralViolationContrib ( )

inline

Definition at line 20 of file ChiralViolationContrib.h.

ChiralViolationContrib() [2/2]

DistGeom::ChiralViolationContrib::ChiralViolationContrib	(	ForceFields::ForceField *	owner,
		const ChiralSet *	cset,
		double	weight = 1.0
	)

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

calcChiralVolume() [1/2]

static double DistGeom::ChiralViolationContrib::calcChiralVolume ( unsigned int  idx1, unsigned int  idx2, unsigned int  idx3, unsigned int  idx4, const double *  pos, unsigned int  dim  )

inlinestatic

Definition at line 44 of file ChiralViolationContrib.h.

References RDGeom::Point3D::crossProduct(), and RDGeom::Point3D::dotProduct().

calcChiralVolume() [2/2]

static double DistGeom::ChiralViolationContrib::calcChiralVolume ( unsigned int  idx1, unsigned int  idx2, unsigned int  idx3, unsigned int  idx4, const RDGeom::PointPtrVect &  pts  )

inlinestatic

Definition at line 66 of file ChiralViolationContrib.h.

References RDGeom::Point3D::crossProduct(), and RDGeom::Point3D::dotProduct().

copy()

ChiralViolationContrib * DistGeom::ChiralViolationContrib::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 40 of file ChiralViolationContrib.h.

getEnergy()

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

overridevirtual

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

Implements ForceFields::ForceFieldContrib.

getGrad()

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

overridevirtual

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

Implements ForceFields::ForceFieldContrib.

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

• ChiralViolationContrib.h