SDGenerator Class Reference

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

#include <sdGenerator.h>

List of all members.

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 ()
	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.

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Detailed Description

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

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Member Function Documentation

void SDGenerator::generateSD (  System &  molecule_sys  )

Generates a structure Diagram from the input System. Parameters: molecule_sys

std::pair<Atom*, Atom*> 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*> > 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