source: src/Fragmentation/Summation/IndexSetContainer.cpp@ fb69e9

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2012 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/>.
 */

/*
 * IndexSetContainer.cpp
 *
 *  Created on: Aug 2, 2012
 *      Author: heber
 */


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

#include "CodePatterns/MemDebug.hpp"

#include "IndexSetContainer.hpp"

#include "CodePatterns/Log.hpp"

#include "Fragmentation/Summation/IndexSet.hpp"
#include "Fragmentation/KeySetsContainer.hpp"

IndexSet::ptr IndexSetContainer::AllIndices(new IndexSet);

IndexSet::ptr& IndexSetContainer::createSuperSet(const KeySetsContainer &_keysets) const
{
  // create superset
  //IndexSet::ptr AllIndices(new IndexSet);
  for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = _keysets.KeySets.begin();
      iter != _keysets.KeySets.end(); ++iter)
    for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
        keyiter != (*iter).end(); ++keyiter) {
      if (*keyiter != -1)
        AllIndices->insert((Index_t)*keyiter);
    }
  LOG(1, "INFO: AllIndices is " << *AllIndices << ".");

  return AllIndices;
}

IndexSetContainer::IndexSetContainer(const KeySetsContainer &_keysets) :
  SortedVector<IndexSet>(createSuperSet(_keysets))
{
  const size_t SupersetSize = getContainer()[0]->size();
  // create container with all keysets
  for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = _keysets.KeySets.begin();
      iter != _keysets.KeySets.end(); ++iter) {
    IndexSet tempset;
    for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
        keyiter != (*iter).end(); ++keyiter)
      if (*keyiter != -1)
        tempset.insert((Index_t)*keyiter);
    if (tempset.size() < SupersetSize)  // only insert if not super set
      insert(tempset);
  }
}