/*
 * ExportGraph.hpp
 *
 *  Created on: 08.03.2012
 *      Author: heber
 */

#ifndef EXPORTGRAPH_HPP_
#define EXPORTGRAPH_HPP_

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include "Fragmentation/HydrogenSaturation_enum.hpp"
#include "Fragmentation/Exporters/ExportGraph.hpp"
#include "MoleculeListClass.hpp"

#include "Fragmentation/Graph.hpp"

class ListOfLocalAtoms_t;
class molecule;

/** ExportGraph is an interface definition of a class that takes a fragmented
 * system contained in an instance of Graph and exports it to some place else.
 *
 * Guidelines are as follows:
 * - all derived classes should have their specific properties set by extra
 *   setters and not by passing them through the cstor
 * - operator() is called without arguments.
 */
class ExportGraph
{
public:
  ExportGraph(
      const Graph &_graph,
      const enum HydrogenTreatment _treatment,
      const enum HydrogenSaturation _saturation);
	virtual ~ExportGraph();

	virtual void operator()();

private:

  void prepareMolecule();
  molecule * StoreFragmentFromKeySet(KeySet &Leaflet, bool IsAngstroem);
  int StoreFragmentFromKeySet_Init(molecule *Leaf, KeySet &Leaflet, ListOfLocalAtoms_t &SonList);
  void CreateInducedSubgraphOfFragment(molecule *Leaf, ListOfLocalAtoms_t &SonList, bool IsAngstroem);

protected:
  const Graph &TotalGraph;
  //!> internal list of created molecules
  MoleculeListClass BondFragments;
  //!> whether to always add already present hydrogens or not
  const enum HydrogenTreatment treatment;
  //!> whether to saturate dangling bonds or not
  const enum HydrogenSaturation saturation;
};

#endif /* EXPORTGRAPH_HPP_ */