source: src/Graph/BreadthFirstSearchAdd.hpp@ 105b72

/*
 * BreadthFirstSearchAdd.hpp
 *
 *  Created on: Feb 16, 2011
 *      Author: heber
 */

#ifndef BREADTHFIRSTSEARCHADD_HPP_
#define BREADTHFIRSTSEARCHADD_HPP_

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

#include <deque>
#include <map>

#include "Bond/bond.hpp"
#include "Bond/GraphEdge.hpp"
#include "Fragmentation/HydrogenSaturation_enum.hpp"
#include "Helpers/defs.hpp"
#include "types.hpp"

class atom;
class molecule;

class BreadthFirstSearchAdd
{
public:
  BreadthFirstSearchAdd(atom *&_Root, int _BondOrder, bool _IsAngstroem, const enum HydrogenSaturation _saturation);
  ~BreadthFirstSearchAdd();

  /** Reinitializes the structure for a new BFS run.
   *
   * @param _Root Root atom to start BFS from
   * @param _BondOrder horizon in bond counts when to stop BFS
   */
  void Init(atom *&_Root, int _BondOrder);

  /** Adds atoms up to \a BondCount distance from \a *Root and notes them down in \a AddedAtomList.
   * Gray vertices are always enqueued in an std::deque<atom *> FIFO queue, the rest is usual BFS with adding vertices found was
   * white and putting into queue.
   * \param *Mol Molecule class to add atoms to
   * \param *Root root vertex for BFS
   * \param *Bond bond not to look beyond
   * \param BondOrder maximum distance for vertices to add
   * \param IsAngstroem lengths are in angstroem or bohrradii
   */
  void operator()(molecule *Mol, atom *_Root, bond::ptr Bond, int _BondOrder);

private:
  void UnvisitedNode(molecule *Mol, atom *&Walker, atom *&OtherAtom, bond::ptr &Binder, bond::ptr &Bond);
  void VisitedNode(molecule *Mol, atom *&Walker, atom *&OtherAtom, bond::ptr &Binder, bond::ptr &Bond);

  /** initialise vertex as white with no predecessor, empty queue, color Root lightgray.
   *
   */
  void InitNode(atomId_t atom_id);

  std::map<atomId_t, atom *> PredecessorList;
  std::map<atomId_t, int > ShortestPathList;
  std::map<atomId_t, enum GraphEdge::Shading> ColorList;
  std::deque<atom *> BFSStack;
  int BondOrder;
  atom *Root;

  bool BackStepping;
  int CurrentGraphNr;
  int ComponentNr;
  std::map<atomId_t, atom *> AddedAtomList;
  std::map<bond::ptr , bond::ptr > AddedBondList; //!< maps from father bond to son

  //!> whether to treat hydrogen special or not
  const enum HydrogenSaturation saturation;

  //!> is angstroem our unit of length
  bool IsAngstroem;
};


#endif /* BREADTHFIRSTSEARCHADD_HPP_ */