source: src/Fragmentation/Homology/AtomFragmentsMap.hpp@ d713ce

/*
 * AtomFragmentsMap.hpp
 *
 *  Created on: Mar 7, 2016
 *      Author: heber
 */


#ifndef ATOMFRAGMENTSMAP_HPP_
#define ATOMFRAGMENTSMAP_HPP_

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

#include "CodePatterns/Singleton.hpp"

#include <list>
#include <map>

#include "types.hpp"

class KeySet;
class Graph;

/** This class creates in instantiation a map connecting each atom with
 * the (known) fragments it takes part in.
 *
 * In the HomologyGraph and its -Container we do not have this information
 * any longer. However, we need this in order to make statements about atomic
 * properties from calculated fragment properties.
 *
 */
class AtomFragmentsMap : public Singleton<AtomFragmentsMap>
{
public:
  //** Function to insert new fragments into storage container.
  void insert(
      const Graph &_graph,
      size_t _MaxOrder);

  /** Function to clear the container.
   *
   */
  void clear()
  { atommap.clear(); }

  typedef std::list<KeySet> keysets_t;
  //!> typedef for the internal map
  typedef std::map<atomId_t, keysets_t> AtomFragmentsMap_t;

  const AtomFragmentsMap_t& getMap() const
  { return atommap; }

private:
  //!> grant singleton pattern access to private cstor/dstor
  friend class Singleton<AtomFragmentsMap>;

  /** Private default cstor.
   *
   */
  AtomFragmentsMap() {}

  /** Private default dstor.
   *
   */
  ~AtomFragmentsMap() {}

private:
  //!> internal map filled on instantiation
  AtomFragmentsMap_t atommap;
};


#endif /* ATOMFRAGMENTSMAP_HPP_ */