source: src/Fragmentation/PowerSetGenerator.hpp@ a13f2b

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Last change on this file since a13f2b was a1d035, checked in by Frederik Heber <heber@…>, 13 years ago

Converted TouchedList from int* to std::vector<int> in PowerSetGenerator.

  • this is preparatory for removing use of local numbers from fragment KeySets.
  • Property mode set to 100644
File size: 1.9 KB
RevLine 
[f67817f]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
[88c8ec]19#include "Bond/bond.hpp"
[212c179]20#include "Fragmentation/BondsPerShortestPath.hpp"
[07a47e]21#include "Fragmentation/HydrogenSaturation_enum.hpp"
[f67817f]22
[dadc74]23class UniqueFragments;
[f67817f]24
25class PowerSetGenerator
26{
27public:
[d760bb]28 PowerSetGenerator(UniqueFragments *_FragmentSearch, int _Order);
[f67817f]29 ~PowerSetGenerator();
30
[a1d035]31 typedef std::vector<int> TouchedList_t;
32
[88c8ec]33 void SPFragmentGenerator(int RootDistance, std::vector<bond::ptr > &BondsSet, int SetDimension, int SubOrder);
[9291d04]34 int operator()(KeySet &RestrictedKeySet, const enum HydrogenTreatment treatment);
[a1d035]35 void RemoveAllTouchedFromSnakeStack(int verbosity, KeySet *FragmentSet, TouchedList_t &TouchedList, int &TouchedIndex);
36 int FillBondsList(std::vector<bond::ptr > &BondsList, std::list<bond::ptr >::const_iterator SetFirst, std::list<bond::ptr >::const_iterator SetLast, const TouchedList_t &TouchedList, int TouchedIndex);
37 int CountSetMembers(std::list<bond::ptr >::const_iterator SetFirst, std::list<bond::ptr >::const_iterator SetLast, const TouchedList_t &TouchedList, int TouchedIndex);
38 int AddPowersetToSnakeStack(int verbosity, int CurrentCombination, int SetDimension, KeySet *FragmentSet, std::vector<bond::ptr > &BondsSet, TouchedList_t &TouchedList, int &TouchedIndex);
39 void ClearingTouched(int verbosity, TouchedList_t &TouchedList, int SubOrder, int &TouchedIndex);
[f67817f]40
41private:
[d760bb]42 int countBits(const int bits, const int SetDimension) const;
[212c179]43
[d760bb]44 BondsPerShortestPath BondsPerSPList;
45 UniqueFragments *FragmentSearch;
[f67817f]46};
47
[d760bb]48#ifdef HAVE_INLINE
49inline
50#endif
51int PowerSetGenerator::countBits(const int i, const int SetDimension) const
52{
53 int bits = 0;
54 for (int j=SetDimension;j--;)
55 bits += (i & (1 << j)) >> j;
56 return bits;
57}
58
[f67817f]59
60#endif /* POWERSETGENERATOR_HPP_ */
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