source: src/Graph/CyclicStructureAnalysis.hpp@ 4ff79c

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Last change on this file since 4ff79c was 9291d04, checked in by Frederik Heber <heber@…>, 13 years ago

Split saturation with hydrogen of treatment of hydrogen.
  • Property mode set to 100644
File size: 1.7 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/bond.hpp"
20#include "Bond/GraphEdge.hpp"
21#include "Fragmentation/HydrogenSaturation_enum.hpp"
22#include "Helpers/defs.hpp"
23#include "types.hpp"
24
25class atom;
26class molecule;
27
28class CyclicStructureAnalysis
29{
30public:
31 explicit CyclicStructureAnalysis(const enum HydrogenTreatment _treatment);
32 ~CyclicStructureAnalysis();
33
34 void Reset();
35 void operator()(std::deque<bond::ptr > * BackEdgeStack);
36
37 const std::map<atomId_t, int >& getMinimumRingSize() const;
38
39private:
40 // init or reset
41 void InitNode(atomId_t atom_id);
42 void CleanAllTouched();
43 void InitializeToRoot(atom *&Walker);
44 // performing tasks
45 void CyclicBFSFromRootToRoot(bond::ptr &BackEdge);
46 void RetrieveCycleMembers(atom *&OtherAtom, bond::ptr &BackEdge, int &MinRingSize);
47 void BFSToNextCycle(atom *&Root, atom *&Walker);
48 void AssignRingSizetoNonCycleMembers(int &MinRingSize, int &NumCycles);
49 // output
50 void OutputAlreadyVisited(int *list);
51
52 std::map<atomId_t, atom *> PredecessorList;
53 std::map<atomId_t, int > ShortestPathList;
54 std::map<atomId_t, enum GraphEdge::Shading> ColorList;
55 std::map<atomId_t, int > MinimumRingSize;
56 std::deque<atom *> BFSStack;
57 std::deque<atom *> TouchedStack;
58 int BondOrder;
59 atom *Root;
60
61 //!> whether to treat hydrogen special or not
62 const enum HydrogenTreatment treatment;
63
64 bool BackStepping;
65 int CurrentGraphNr;
66 int ComponentNr;
67};
68
69#endif /* CYCLICSTRUCTUREANALYSIS_HPP_ */
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