BALL::RingAnalyser Class Reference

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

#include <BALL/STRUCTURE/ringAnalyser.h>

List of all members.

Classes
struct	RingInfo
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
Private Member Functions
bool	checkRTD (std::vector< Atom * > &ring)
	interface for a Ring Template Database (RTD), no functionality yet
RingType	checkFusedOrBridged (vector< Atom * > &ring, vector< RingInfo > &ringset, bool &first_bridged_to_fused)
	ckecks, if a ring is connected to the ringsystem in fused way, or bridged way
RingType	checkSpiro (vector< Atom * > &ring, vector< RingInfo > &ringset)
	ckecks, if a ring is connected to the ringsystem in spiro way

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Detailed Description

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

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Member Enumeration Documentation

enum BALL::RingAnalyser::RingType

Enumerator:

NONE
TEMPLATE
FUSED
BRIDGED
SPIRO
CORE

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Constructor & Destructor Documentation

BALL::RingAnalyser::RingAnalyser

(

)

Default-Constructor.

virtual BALL::RingAnalyser::~RingAnalyser

(

)

[virtual]

Destructor.

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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

RingType BALL::RingAnalyser::checkFusedOrBridged	(	vector< Atom * > &	ring,
		vector< RingInfo > &	ringset,
		bool &	first_bridged_to_fused
	)			[private]

ckecks, if a ring is connected to the ringsystem in fused way, or bridged way

Parameters:

	ring	the ring, which is to be checked
	ringset	the ringsystem, which is to be checked
	first_bridged_to_fused	flag, determines whether the first (if there is one) bridged-ring of a system has already been found

Returns:

assignment (0 = none, 1 = template, 2 = fused, 3 = bridged, 4 = spiro, 5 = core)

bool BALL::RingAnalyser::checkRTD

(

std::vector< Atom * > &

ring

)

[private]

interface for a Ring Template Database (RTD), no functionality yet

Parameters:

ring

the ring, which is to be checked

Returns:

always returns false by now

RingType BALL::RingAnalyser::checkSpiro	(	vector< Atom * > &	ring,
		vector< RingInfo > &	ringset
	)			[private]

ckecks, if a ring is connected to the ringsystem in spiro way

Parameters:

	ring	the ring, which is to be checked
	ringset	the ringsystem, which is to be checked

Returns:

assignment (0 = none, 1 = template, 2 = fused, 3 = bridged, 4 = spiro, 5 = core

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