source: src/Fragmentation/Exporters/SaturatedFragment.hpp@ 7d5fcd

/*
 * SaturatedFragment.hpp
 *
 *  Created on: Mar 3, 2013
 *      Author: heber
 */

#ifndef SATURATEDFRAGMENT_HPP_
#define SATURATEDFRAGMENT_HPP_

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

#include <set>

#include "Fragmentation/KeySet.hpp"

class HydrogenPool;

/** The SaturatedFragment class acts as a wrapper to a KeySet by adding a list
 * of saturation hydrogens.
 *
 * This SaturatedFragment along with a currently leased set of hydrogens from the
 * HydrogenPool is all that is required to create a fully storable molecular
 * fragment from a given Keyset.
 *
 * The instance notes down its existence in an external container.
 *
 */
class SaturatedFragment
{
public:
  //!> typedef to a container to mark keysets that are in use
  typedef std::set<KeySet> KeySetsInUse_t;

  /** Constructor of SaturatedFragment requires \a set which we are tightly
   * associated.
   *
   * \param _set KeySet which this instance is associated with
   * \param _container container to add KeySet as in-use
   * \param _hydrogens pool with hydrogens for saturation
   */
  SaturatedFragment(
      const KeySet &_set,
      KeySetsInUse_t &_container,
      HydrogenPool &_hydrogens);

  /** Destructor of class SaturatedFragment.
   *
   */
  ~SaturatedFragment();

  /** Getter for the KeySet this instance is associated with.
   *
   * \return const ref to KeySet
   */
  const KeySet & getKeySet() const
  {
    return set;
  }

private:
  //!> container to mark ourselves RAII-style
  KeySetsInUse_t &container;
  //!> key set this fragment is associated with.
  const KeySet &set;
  //!> pool with saturation hydrogens
  HydrogenPool &hydrogens;
  //!> key set containing all atoms used for e.g. storing this to file
  KeySet FullMolecule;
  //!> key set containing the ids of all hydrogens added for saturation
  KeySet SaturationHydrogens;
};

#endif /* SATURATEDFRAGMENT_HPP_ */