BALL::RingAnalyser Class Reference

class, providing methods for the analysis of the structure of ringsystems More...

#include <ringAnalyser.h>

List of all members.

Public Types
enum	RingType { NONE, TEMPLATE, FUSED, BRIDGED, SPIRO, CORE }
Public Member Functions
	RingAnalyser ()
	Default-Constructor.
virtual	~RingAnalyser ()
	Destructor.
std::vector< RingInfo >	analyseRings (std::vector< std::vector< Atom * > > &ringsystem)
	performs an anylsis of the structure of a ringsystem
bool	isInRing (const Atom *atom, std::vector< Atom * > &ring)
	helper-function; determines, whether an atom is part of a certain ring

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Detailed Description

class, providing methods for the analysis of the structure of ringsystems

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Member Function Documentation

std::vector<RingInfo> BALL::RingAnalyser::analyseRings

(

std::vector< std::vector< Atom * > > &

ringsystem

)

performs an anylsis of the structure of a ringsystem

Parameters:

ringsystem

the ringsystem

Returns:

a vector of struct RingInfo, containing information about the way each ring is connected to the ringsystem

bool BALL::RingAnalyser::isInRing	(	const Atom *	atom,
		std::vector< Atom * > &	ring
	)

helper-function; determines, whether an atom is part of a certain ring

Parameters:

	atom	the atom
	ring	the ring

Returns:

true, if the atom is part of the ring, otherwise returns false