source: src/Fragmentation/PowerSetGenerator.hpp@ 3b0cfc

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Last change on this file since 3b0cfc 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: 1.8 KB
Line 
1/*
2 * PowerSetGenerator.hpp
3 *
4 * Created on: Oct 18, 2011
5 * Author: heber
6 */
7
8#ifndef POWERSETGENERATOR_HPP_
9#define POWERSETGENERATOR_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <list>
17#include <vector>
18
19#include "Bond/bond.hpp"
20#include "Fragmentation/BondsPerShortestPath.hpp"
21#include "Fragmentation/HydrogenSaturation_enum.hpp"
22
23class UniqueFragments;
24
25class PowerSetGenerator
26{
27public:
28 PowerSetGenerator(UniqueFragments *_FragmentSearch, int _Order);
29 ~PowerSetGenerator();
30
31 void SPFragmentGenerator(int RootDistance, std::vector<bond::ptr > &BondsSet, int SetDimension, int SubOrder);
32 int operator()(KeySet &RestrictedKeySet, const enum HydrogenTreatment treatment);
33 void RemoveAllTouchedFromSnakeStack(int verbosity, KeySet *FragmentSet, int *&TouchedList, int &TouchedIndex);
34 int FillBondsList(std::vector<bond::ptr > &BondsList, std::list<bond::ptr >::const_iterator SetFirst, std::list<bond::ptr >::const_iterator SetLast, int *&TouchedList, int TouchedIndex);
35 int CountSetMembers(std::list<bond::ptr >::const_iterator SetFirst, std::list<bond::ptr >::const_iterator SetLast, int *&TouchedList, int TouchedIndex);
36 int AddPowersetToSnakeStack(int verbosity, int CurrentCombination, int SetDimension, KeySet *FragmentSet, std::vector<bond::ptr > &BondsSet, int *&TouchedList, int &TouchedIndex);
37 void ClearingTouched(int verbosity, int *&TouchedList, int SubOrder, int &TouchedIndex);
38
39private:
40 int countBits(const int bits, const int SetDimension) const;
41
42 BondsPerShortestPath BondsPerSPList;
43 UniqueFragments *FragmentSearch;
44};
45
46#ifdef HAVE_INLINE
47inline
48#endif
49int PowerSetGenerator::countBits(const int i, const int SetDimension) const
50{
51 int bits = 0;
52 for (int j=SetDimension;j--;)
53 bits += (i & (1 << j)) >> j;
54 return bits;
55}
56
57
58#endif /* POWERSETGENERATOR_HPP_ */
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