source: src/Fragmentation/Homology/HomologyContainer.hpp@ 77b350

/*
 * 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 <vector>

#include "Fragmentation/Homology/HomologyGraph.hpp"

class Fragment
{
public:
  typedef std::vector<double> position_t;
  typedef std::vector< position_t > positions_t;
  typedef std::vector< double > charges_t;
  typedef std::pair< position_t, double> nucleus_t;
  typedef std::vector< nucleus_t > nuclei_t;
  Fragment() {}
  Fragment(const positions_t &_positions, const charges_t &_charges) {}
};


/** 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:
  typedef double energy_t;
  typedef std::pair<Fragment, energy_t> value_t;
  typedef std::multimap< HomologyGraph, value_t> container_t;
  typedef std::pair< container_t::const_iterator, container_t::const_iterator> range_t;
public:
  /** Default Constructor of class HomologyContainer.
   *
   */
  HomologyContainer() {}

  /** Constructor of class HomologyContainer.
   *
   * @param values values with with to initially fill the container
   */
  HomologyContainer(const container_t &values) :
    container(values)
  {}
  /** Destructor of class HomologyContainer.
   *
   */
  ~HomologyContainer() {}

  /** Inserter for more graphs along with values.
   *
   * @param values graph and values to insert
   */
  void insert(const container_t &values) {
    container.insert(values.begin(), values.end());
  }

  /** Returns iterator range with all contained graphs homologous to the given \a graph.
   *
   * @param graph graph to match
   * @return iterator range with all matches
   */
  range_t getHomologousGraphs(const HomologyGraph &graph) {
    return container.equal_range(graph);
  }

private:
  //!> multimap containing all homologous graph under same key but each with its value
  container_t container;
};


#endif /* HOMOLOGYCONTAINER_HPP_ */