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

void	update ()

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 )

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 )

void BALL::CHPI::AromaticRing::update ( )

Recalculates ring-center and normal-vector. Use this function if the parent-molecule has been moved or changed