BALL::SDGenerator Class Reference

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


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.
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.
Public Attributes
Options	options
	options
void	setDefaultOptions ()
	Resets the options to default values.

Detailed Description

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

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

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