BALL::RSConstructor Class Reference

class, performing the prefabication of ringsystems (i.e. providing them with relative 2D-coordinates) More...

#include <BALL/STRUCTURE/rsConstructor.h>

List of all members.

Public Types
typedef RingAnalyser::RingInfo	RingInfo
Public Member Functions
	RSConstructor ()
	Default-Constructor.
virtual	~RSConstructor ()
	Destructor.
void	constructRS (std::vector< RingInfo > &analysed_rings, Size &i)
	constructs a ringsystem, providing the atoms with relative 2D-coordinates, starting in the point of origin
Private Member Functions
void	buildRegularPolygon (std::vector< Atom * > &ring, Size &z)
	construct the core-ring as a regular polygon
void	attachFused (RingInfo &ring_info, std::vector< RingInfo > &ringsystem)
	attach a fused ring to a (partially) constructed ringsystem
void	attachBridged (std::vector< Atom * > &ring, std::vector< RingInfo > &ringsystem)
	attach a bridged ring to a (partially) constructed ringsystem
void	attachSpiro (RingInfo &ring_info, std::vector< RingInfo > &ringsystem)
	attach a spiro ring to a (partially) constructed ringsystem
void	attachTemplate (std::vector< Atom * > &ring)
	attach a ring template to a (partially) constructed ringsystem (no functionality yet)
bool	inside (Atom *&test_a, vector< Atom * > &ring)
	checks, whether an atom has been positioned inside the area of another ring

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Detailed Description

class, performing the prefabication of ringsystems (i.e. providing them with relative 2D-coordinates)

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Member Typedef Documentation

typedef RingAnalyser::RingInfo BALL::RSConstructor::RingInfo

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Constructor & Destructor Documentation

BALL::RSConstructor::RSConstructor

(

)

Default-Constructor.

virtual BALL::RSConstructor::~RSConstructor

(

)

[virtual]

Destructor.

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Member Function Documentation

void BALL::RSConstructor::attachBridged	(	std::vector< Atom * > &	ring,
		std::vector< RingInfo > &	ringsystem
	)			[private]

attach a bridged ring to a (partially) constructed ringsystem

Parameters:

	ring_info	the bridged ring
	ringsystem	the whole ringsystem

void BALL::RSConstructor::attachFused	(	RingInfo &	ring_info,
		std::vector< RingInfo > &	ringsystem
	)			[private]

attach a fused ring to a (partially) constructed ringsystem

Parameters:

	ring_info	the fused ring
	ringsystem	the whole ringsystem

void BALL::RSConstructor::attachSpiro	(	RingInfo &	ring_info,
		std::vector< RingInfo > &	ringsystem
	)			[private]

attach a spiro ring to a (partially) constructed ringsystem

Parameters:

	ring_info	the spiro ring
	ringsystem	the whole ringsystem

void BALL::RSConstructor::attachTemplate

(

std::vector< Atom * > &

ring

)

[private]

attach a ring template to a (partially) constructed ringsystem (no functionality yet)

Parameters:

	ring_info	the template ring
	ringsystem	the whole ringsystem

void BALL::RSConstructor::buildRegularPolygon	(	std::vector< Atom * > &	ring,
		Size &	z
	)			[private]

construct the core-ring as a regular polygon

Parameters:

	ring	the core ring
	z	consecutive numbering of the molecule's ringsystems

void BALL::RSConstructor::constructRS	(	std::vector< RingInfo > &	analysed_rings,
		Size &	i
	)

constructs a ringsystem, providing the atoms with relative 2D-coordinates, starting in the point of origin

Parameters:

	analysed_rings	the ringsystem to be constructed
	i	consecutive numbering of the molecule's ringsystems

bool BALL::RSConstructor::inside	(	Atom *&	test_a,
		vector< Atom * > &	ring
	)			[private]

checks, whether an atom has been positioned inside the area of another ring

Parameters:

	test_a	the atom to be checked
	ring	the ring to be checked

Returns:

true, if the atom lies inside the ring area, false, if it doesn't