BALL::MoleculeAssembler Class Reference

class, providing methods for the assembly of a structure diagram More...


Public Member Functions
	MoleculeAssembler ()
	Default-Constructor.
	~MoleculeAssembler ()
	Destructor.
void	assembleMolecule (System &molecule_sys, vector< vector< vector< Atom * > > > &ringsystems, vector< vector< Atom * > > &chains)
	assembles the structure diagram from previously prepared fragments
Static Public Member Functions
static bool	compareRingsystems (const vector< vector< Atom * > > &x, const vector< vector< Atom * > > &y)
	comparator for sorting the ringsystems by their size
Private Member Functions
void	assembleRS (Atom &start_atom, Atom &assemble_atom, vector< vector< vector< Atom * > > > &ringsystems)
	adds a prefabricated ringsystem to the structure diagram
void	assembleChain (Atom &start_atom, Atom &assemble_atom, vector< vector< Atom * > > &chains)
	adds a chain to the structure diagram
void	assembleSubstituents (Atom *&start_atom, System &molecule_sys)
	adds single atoms to the structure diagram
void	updateCFS (Atom *&atom)
	determines the free space, which is left around an atom to assemble further substituents
Private Attributes
list< Atom * >	aq_

Detailed Description

class, providing methods for the assembly of a structure diagram

BALL::MoleculeAssembler::MoleculeAssembler ( )

Default-Constructor.

BALL::MoleculeAssembler::~MoleculeAssembler ( )

Destructor.

void BALL::MoleculeAssembler::assembleChain	(	Atom *&	start_atom,
		Atom *&	assemble_atom,
		vector< vector< Atom * > > &	chains
	)			`[private]`

adds a chain to the structure diagram

Parameters:

	start_atom	the already positioned neighbour-atom of the chain
	assemble_atom	the atom, that belongs to the chain and is a neighbour of start_atom
	chains	all chains of the molecule

void BALL::MoleculeAssembler::assembleMolecule	(	System &	molecule_sys,
		vector< vector< vector< Atom * > > > &	ringsystems,
		vector< vector< Atom * > > &	chains
	)

assembles the structure diagram from previously prepared fragments

Parameters:

	molecule_sys	System of the input molecule
	ringsystems	the prefabricated ringsystems
	chains	the chains of the molecule

void BALL::MoleculeAssembler::assembleRS	(	Atom *&	start_atom,
		Atom *&	assemble_atom,
		vector< vector< vector< Atom * > > > &	ringsystems
	)			`[private]`

adds a prefabricated ringsystem to the structure diagram

Parameters:

	start_atom	the already positioned neighbour-atom of the ringsystem
	assemble_atom	the atom, that belongs to the ringsystem and is a neighbour of start_atom
	ringsystems	all prefabricated ringsystems of the molecule

void BALL::MoleculeAssembler::assembleSubstituents	(	Atom *&	start_atom,
		System &	molecule_sys
	)			`[private]`

adds single atoms to the structure diagram

Parameters:

	start_atom	the already positioned neighbour-atom of the single atoms
	molecule_sys	System of the input molecule

static bool BALL::MoleculeAssembler::compareRingsystems	(	const vector< vector< Atom * > > &	x,
		const vector< vector< Atom * > > &	y
	)			`[static]`

comparator for sorting the ringsystems by their size

Parameters:

	x	ringsystem
	y	ringsystem

void BALL::MoleculeAssembler::updateCFS ( Atom *& atom ) [private]

determines the free space, which is left around an atom to assemble further substituents

Parameters:

atom