BALL::CHPI::AromaticRing Class Reference

#include <BALL/SCORING/COMPONENTS/CHPI.h>

Public Member Functions
	AromaticRing ()
	AromaticRing (const AromaticRing &aromatic_ring)
	AromaticRing (const std::vector< Atom * > &atoms)
const Vector3 &	getCentre () const
const Vector3 &	getNormalVector () const
void	setRing (const std::vector< Atom * > &atoms)
const std::vector< Atom * > &	getRing () const
void	dump (std::ostream &s=std::cout) const

Private Member Functions
void	computeCentre_ ()
void	computeNormalVector_ ()

Private Attributes
std::vector< Atom * >	ring_atoms_
Vector3	centre_
Vector3	normal_vector_

Detailed Description

A class for storing aromatic rings and information associated with them. At the moment we only need the ring centres and the atoms.

Definition at line 25 of file CHPI.h.

Constructor & Destructor Documentation

BALL::CHPI::AromaticRing::AromaticRing

(

)

BALL::CHPI::AromaticRing::AromaticRing

(

const AromaticRing &

aromatic_ring

)

BALL::CHPI::AromaticRing::AromaticRing

(

const std::vector< Atom * > &

atoms

)

Member Function Documentation

void BALL::CHPI::AromaticRing::computeCentre_ ( )

private

void BALL::CHPI::AromaticRing::computeNormalVector_ ( )

private

void BALL::CHPI::AromaticRing::dump

(

std::ostream &

s = std::cout

)

const

const Vector3& BALL::CHPI::AromaticRing::getCentre

(

)

const

const Vector3& BALL::CHPI::AromaticRing::getNormalVector

(

)

const

const std::vector<Atom*>& BALL::CHPI::AromaticRing::getRing

(

)

const

void BALL::CHPI::AromaticRing::setRing

(

const std::vector< Atom * > &

atoms

)

Member Data Documentation

Vector3 BALL::CHPI::AromaticRing::centre_

private

Definition at line 67 of file CHPI.h.

Vector3 BALL::CHPI::AromaticRing::normal_vector_

private

Definition at line 70 of file CHPI.h.

std::vector<Atom*> BALL::CHPI::AromaticRing::ring_atoms_

private

Definition at line 64 of file CHPI.h.