source: src/Fragmentation/BondsPerShortestPath.hpp@ dcbb5d

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Last change on this file since dcbb5d was 07a47e, checked in by Frederik Heber <heber@…>, 13 years ago

Replaced enable/disable-hydrogen by internal switch.
  • Property mode set to 100644
File size: 1.0 KB
Line 
1/*
2 * BondsPerShortestPath.hpp
3 *
4 * Created on: Oct 18, 2011
5 * Author: heber
6 */
7
8#ifndef BONDSPERSHORTESTPATH_HPP_
9#define BONDSPERSHORTESTPATH_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "Fragmentation/HydrogenSaturation_enum.hpp"
17
18#include <list>
19#include <vector>
20
21class atom;
22class bond;
23class KeySet;
24
25class BondsPerShortestPath
26{
27public:
28 explicit BondsPerShortestPath(int _Order);
29 ~BondsPerShortestPath();
30
31 void InitialiseSPList();
32 void FreeSPList();
33 void SetSPList(atom *_Root);
34 void ResetSPList();
35 void FillSPListandLabelVertices(int _RootKeyNr, KeySet &RestrictedKeySet, const enum HydrogenSaturation saturation);
36 void OutputSPList();
37 int CountNumbersInBondsList();
38
39 int getOrder() const;
40
41 typedef std::list<bond*> BondsPerSP;
42 typedef std::vector< BondsPerSP > AllSPBonds;
43
44 int *BondsPerSPCount;
45 AllSPBonds BondsPerSPList;
46
47private:
48 //!> bond order (limits BFS exploration and "number of digits" in power set generation
49 int Order;
50};
51
52
53#endif /* BONDSPERSHORTESTPATH_HPP_ */
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