BALL::SDGenerator Class Reference

The main class, provides methods for analysis of the input. More...

#include <BALL/STRUCTURE/sdGenerator.h>

List of all members.

Classes
struct	Default
	Default values for options. More...
struct	Option
	Option names. More...
Public Types
enum	Property {   IN_RING, PRE_CORE_CHAIN, CORE_CHAIN, FOUND,   INVALID, DEPOSITED, FIRSTNEIGHBOUR, SEQUENCED,   FXAS, EDGE, BUILT_IN_CHAIN, ASSEMBLED,   SHIFTED, PRE_ASSEMBLED, ROTATED, ZIG,   ZAG, STRAIGHT }
	Properties, used to describe atoms and their status. More...
Public Member Functions
	SDGenerator (bool show_hydrogens=false)
	Default-Constructor.
virtual	~SDGenerator ()
	Destructor.
void	generateSD (System &molecule_sys)
	Generates a structure Diagram from the input System.
std::pair< Atom *, Atom * >	getNeighbours (std::vector< Atom * > &ring, Atom *&atom)
	finds an atom's neighbours inside a certain ring
std::vector< std::vector< Atom * > >	sequenceRings (std::vector< std::vector< Atom * > > &ringsystem)
	Puts the Atoms in each ring of the input ringsystem into the correct order.
Private Member Functions
void	checkAtoms (System &molecule_sys)
	Distinguishes between ring-atoms and core-chain-atoms, removes all H-Atoms from the System.
std::vector< std::vector< Atom * > >	getSSSR (System &molecule_sys)
	Determines the smallest set of smallest Rings of the input System.
Public Attributes
Options	options
	options
void	setDefaultOptions ()

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Detailed Description

The main class, provides methods for analysis of the input.

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Member Enumeration Documentation

enum BALL::SDGenerator::Property

Properties, used to describe atoms and their status.

Enumerator:

IN_RING
PRE_CORE_CHAIN
CORE_CHAIN
FOUND
INVALID
DEPOSITED
FIRSTNEIGHBOUR
SEQUENCED
FXAS
EDGE
BUILT_IN_CHAIN
ASSEMBLED
SHIFTED
PRE_ASSEMBLED
ROTATED
ZIG
ZAG
STRAIGHT

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Constructor & Destructor Documentation

BALL::SDGenerator::SDGenerator

(

bool

show_hydrogens = false

)

Default-Constructor.

virtual BALL::SDGenerator::~SDGenerator

(

)

[virtual]

Destructor.

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Member Function Documentation

void BALL::SDGenerator::checkAtoms

(

System &

molecule_sys

)

[private]

Distinguishes between ring-atoms and core-chain-atoms, removes all H-Atoms from the System.

Parameters:

molecule_sys

void BALL::SDGenerator::generateSD

(

System &

molecule_sys

)

Generates a structure Diagram from the input System.

Parameters:

molecule_sys

std::pair<Atom*, Atom*> BALL::SDGenerator::getNeighbours	(	std::vector< Atom * > &	ring,
		Atom *&	atom
	)

finds an atom's neighbours inside a certain ring

Parameters:

	ring	the ring that shall be searched for the neighbours
	atom	the atom, whos neighbours shall be found

Returns:

atom's neighbours inside of ring

std::vector<std::vector<Atom*> > BALL::SDGenerator::getSSSR

(

System &

molecule_sys

)

[private]

Determines the smallest set of smallest Rings of the input System.

Parameters:

molecule_sys

Returns:

the smallest set of smallest Rings

std::vector<std::vector<Atom*> > BALL::SDGenerator::sequenceRings

(

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

ringsystem

)

Puts the Atoms in each ring of the input ringsystem into the correct order.

Parameters:

ringsystem

Returns:

the ringsystem with sorted atoms

void BALL::SDGenerator::setDefaultOptions

(

)

Resets the options to default values.

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Member Data Documentation

Options BALL::SDGenerator::options

options