[53d6b2] | 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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[129204] | 22 | #include "Bond/bond.hpp"
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[53d6b2] | 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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[129204] | 62 | std::map<atomId_t, enum GraphEdge::Shading> ColorList;
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[53d6b2] | 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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