source: src/Fragmentation/Exporters/SaturatedFragment.cpp@ 6cabaac

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2013 University of Bonn. All rights reserved.
 * 
 *
 *   This file is part of MoleCuilder.
 *
 *    MoleCuilder is free software: you can redistribute it and/or modify
 *    it under the terms of the GNU General Public License as published by
 *    the Free Software Foundation, either version 2 of the License, or
 *    (at your option) any later version.
 *
 *    MoleCuilder is distributed in the hope that it will be useful,
 *    but WITHOUT ANY WARRANTY; without even the implied warranty of
 *    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 *    GNU General Public License for more details.
 *
 *    You should have received a copy of the GNU General Public License
 *    along with MoleCuilder.  If not, see <http://www.gnu.org/licenses/>.
 */

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

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

#include "CodePatterns/MemDebug.hpp"

#include "SaturatedFragment.hpp"

#include "CodePatterns/Assert.hpp"

#include "Fragmentation/Exporters/HydrogenPool.hpp"

SaturatedFragment::SaturatedFragment(
    const KeySet &_set,
    KeySetsInUse_t &_container,
    HydrogenPool &_hydrogens) :
  container(_container),
  set(_set),
  hydrogens(_hydrogens),
  FullMolecule(set)
{
  // add to in-use container
  ASSERT( container.find(set) == container.end(),
      "SaturatedFragment::SaturatedFragment() - the set "
      +toString(set)+" is already marked as in use.");
  container.insert(set);

  // so far, we don't saturate anything
  SaturationHydrogens.clear();
}

SaturatedFragment::~SaturatedFragment()
{
  // release all saturation hydrogens if present
  for (KeySet::iterator iter = SaturationHydrogens.begin();
      !SaturationHydrogens.empty();
      iter = SaturationHydrogens.begin()) {
    hydrogens.releaseHydrogen(*iter);
    SaturationHydrogens.erase(iter);
  }

  // remove ourselves from in-use container
  KeySetsInUse_t::iterator iter = container.find(set);
  ASSERT( container.find(set) != container.end(),
      "SaturatedFragment::SaturatedFragment() - the set "
      +toString(set)+" is not marked as in use.");
  container.erase(iter);
}