source: src/Graph/CyclicStructureAnalysis.hpp@ cbfb9a

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Last change on this file since cbfb9a was e73ad9a, checked in by Frederik Heber <heber@…>, 15 years ago

Moved CyclicStructureAnalysis from molecule_graph.cpp into own functor in Graph/.
  • Property mode set to 100644
File size: 1.4 KB
Line 
1/*
2 * CyclicStructureAnalysis.hpp
3 *
4 * Created on: Feb 16, 2011
5 * Author: heber
6 */
7
8#ifndef CYCLICSTRUCTUREANALYSIS_HPP_
9#define CYCLICSTRUCTUREANALYSIS_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <deque>
17#include <map>
18
19#include "Bond/GraphEdge.hpp"
20#include "Helpers/defs.hpp"
21#include "types.hpp"
22
23class atom;
24class bond;
25class molecule;
26
27class CyclicStructureAnalysis
28{
29public:
30 CyclicStructureAnalysis();
31 ~CyclicStructureAnalysis();
32
33 void Reset();
34 void operator()(std::deque<bond *> * BackEdgeStack);
35
36 const std::map<atomId_t, int >& getMinimumRingSize() const;
37
38private:
39 // init or reset
40 void InitNode(atomId_t atom_id);
41 void CleanAllTouched();
42 void InitializeToRoot(atom *&Walker);
43 // performing tasks
44 void CyclicBFSFromRootToRoot(bond *&BackEdge);
45 void RetrieveCycleMembers(atom *&OtherAtom, bond *&BackEdge, int &MinRingSize);
46 void BFSToNextCycle(atom *&Root, atom *&Walker);
47 void AssignRingSizetoNonCycleMembers(int &MinRingSize, int &NumCycles);
48 // output
49 void OutputAlreadyVisited(int *list);
50
51 std::map<atomId_t, atom *> PredecessorList;
52 std::map<atomId_t, int > ShortestPathList;
53 std::map<atomId_t, enum GraphEdge::Shading> ColorList;
54 std::map<atomId_t, int > MinimumRingSize;
55 std::deque<atom *> BFSStack;
56 std::deque<atom *> TouchedStack;
57 int BondOrder;
58 atom *Root;
59
60 bool BackStepping;
61 int CurrentGraphNr;
62 int ComponentNr;
63};
64
65#endif /* CYCLICSTRUCTUREANALYSIS_HPP_ */
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