1 | /*
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2 | * BreadthFirstSearchAdd.hpp
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3 | *
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4 | * Created on: Feb 16, 2011
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef BREADTHFIRSTSEARCHADD_HPP_
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9 | #define BREADTHFIRSTSEARCHADD_HPP_
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10 |
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11 | // include config.h
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12 | #ifdef HAVE_CONFIG_H
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13 | #include <config.h>
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14 | #endif
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15 |
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16 | #include <deque>
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17 | #include <map>
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18 |
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19 | #include "Helpers/defs.hpp"
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20 | #include "types.hpp"
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21 |
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22 | #include "Bond/bond.hpp"
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23 |
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24 | class atom;
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25 | class molecule;
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26 |
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27 | class BreadthFirstSearchAdd
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28 | {
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29 | public:
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30 | BreadthFirstSearchAdd(atom *&_Root, int _BondOrder, bool _IsAngstroem);
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31 | ~BreadthFirstSearchAdd();
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32 |
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33 | /** Reinitializes the structure for a new BFS run.
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34 | *
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35 | * @param _Root Root atom to start BFS from
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36 | * @param _BondOrder horizon in bond counts when to stop BFS
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37 | */
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38 | void Init(atom *&_Root, int _BondOrder);
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39 |
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40 | /** Adds atoms up to \a BondCount distance from \a *Root and notes them down in \a AddedAtomList.
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41 | * Gray vertices are always enqueued in an std::deque<atom *> FIFO queue, the rest is usual BFS with adding vertices found was
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42 | * white and putting into queue.
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43 | * \param *Mol Molecule class to add atoms to
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44 | * \param *Root root vertex for BFS
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45 | * \param *Bond bond not to look beyond
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46 | * \param BondOrder maximum distance for vertices to add
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47 | * \param IsAngstroem lengths are in angstroem or bohrradii
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48 | */
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49 | void operator()(molecule *Mol, atom *_Root, bond *Bond, int _BondOrder);
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50 |
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51 | private:
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52 | void UnvisitedNode(molecule *Mol, atom *&Walker, atom *&OtherAtom, bond *&Binder, bond *&Bond);
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53 | void VisitedNode(molecule *Mol, atom *&Walker, atom *&OtherAtom, bond *&Binder, bond *&Bond);
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54 |
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55 | /** initialise vertex as white with no predecessor, empty queue, color Root lightgray.
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56 | *
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57 | */
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58 | void InitNode(atomId_t atom_id);
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59 |
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60 | std::map<atomId_t, atom *> PredecessorList;
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61 | std::map<atomId_t, int > ShortestPathList;
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62 | std::map<atomId_t, enum GraphEdge::Shading> ColorList;
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63 | std::deque<atom *> BFSStack;
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64 | int BondOrder;
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65 | atom *Root;
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66 |
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67 | bool BackStepping;
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68 | int CurrentGraphNr;
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69 | int ComponentNr;
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70 | std::map<atomId_t, atom *> AddedAtomList;
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71 | std::map<int, bond *> AddedBondList;
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72 |
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73 | bool IsAngstroem;
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74 | };
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75 |
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76 |
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77 | #endif /* BREADTHFIRSTSEARCHADD_HPP_ */
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