/*
 * HomologyContainer.hpp
 *
 *  Created on: Sep 22, 2012
 *      Author: heber
 */

#ifndef HOMOLOGYCONTAINER_HPP_
#define HOMOLOGYCONTAINER_HPP_


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

#include <map>

#include "Fragmentation/KeySet.hpp"

class Graph;

/** This class takes all KeySets in a Graph, checks for those that homologues
 * of one another and places them together.
 *
 * This is meant as a storage for key, value pairs, where the key is the KeySet
 * and the value is the energy associated to the fragment this keyset
 * represents.
 * Afterwards this can then be used as training data for a high-dimensional
 * approximation to the Born-Oppenheimer-surface decomposed into lower-
 * dimensional terms in an ANOVA-like fashion.
 *
 */
class HomologyContainer
{
public:
  HomologyContainer(const Graph &keysets, const std::map< KeySet, double> &values);
  ~HomologyContainer() {}

private:
  typedef double value_t;
  typedef std::multimap< KeySet, value_t> container_t;
};


#endif /* HOMOLOGYCONTAINER_HPP_ */