MoleculeAssembler Class Reference

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

#include <moleculeAssembler.h>

List of all members.

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
bool	compareRingsystems (const vector< vector< Atom * > > &x, const vector< vector< Atom * > > &y)
	comparator for sorting the ringsystems by their size

---

Detailed Description

class, providing methods for the assembly of a structure diagram

---

Member Function Documentation

void 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

bool 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