source: src/Fragmentation/BondsPerShortestPath.hpp@ 3678eb

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Last change on this file since 3678eb 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: 1.2 KB
RevLine 
[212c179]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
[7d82a5]16#include "Bond/bond.hpp"
[07a47e]17#include "Fragmentation/HydrogenSaturation_enum.hpp"
18
[212c179]19#include <list>
20#include <vector>
21
22class atom;
[dadc74]23class KeySet;
[212c179]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();
[9291d04]35 void FillSPListandLabelVertices(int _RootKeyNr, KeySet &RestrictedKeySet, const enum HydrogenTreatment treatment);
[212c179]36 void OutputSPList();
37 int CountNumbersInBondsList();
38
39 int getOrder() const;
40
[7d82a5]41 typedef std::list<bond::ptr> BondsPerSP;
[212c179]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
[d760bb]52/** Getter for BondsPerShortestPath::Order.
53 *
54 * @return returns BondsPerShortestPath::Order
55 */
56#ifdef HAVE_INLINE
57inline
58#endif
59int BondsPerShortestPath::getOrder() const
60{
61 return Order;
62}
63
[212c179]64
65#endif /* BONDSPERSHORTESTPATH_HPP_ */
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