| [f67817f] | 1 | /*
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| 2 | * PowerSetGenerator.hpp
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| 3 | *
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| 4 | * Created on: Oct 18, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef POWERSETGENERATOR_HPP_
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| 9 | #define POWERSETGENERATOR_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | #include <list>
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| 17 | #include <vector>
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| 18 |
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| [88c8ec] | 19 | #include "Bond/bond.hpp"
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| [212c179] | 20 | #include "Fragmentation/BondsPerShortestPath.hpp"
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| [07a47e] | 21 | #include "Fragmentation/HydrogenSaturation_enum.hpp"
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| [f67817f] | 22 |
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| [dadc74] | 23 | class UniqueFragments;
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| [f67817f] | 24 |
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| 25 | class PowerSetGenerator
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| 26 | {
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| 27 | public:
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| [d760bb] | 28 | PowerSetGenerator(UniqueFragments *_FragmentSearch, int _Order);
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| [f67817f] | 29 | ~PowerSetGenerator();
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| 30 |
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| [88c8ec] | 31 | void SPFragmentGenerator(int RootDistance, std::vector<bond::ptr > &BondsSet, int SetDimension, int SubOrder);
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| [07a47e] | 32 | int operator()(KeySet &RestrictedKeySet, const enum HydrogenSaturation saturation);
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| [f67817f] | 33 | void RemoveAllTouchedFromSnakeStack(int verbosity, KeySet *FragmentSet, int *&TouchedList, int &TouchedIndex);
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| [88c8ec] | 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);
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| 35 | int CountSetMembers(std::list<bond::ptr >::const_iterator SetFirst, std::list<bond::ptr >::const_iterator SetLast, int *&TouchedList, int TouchedIndex);
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| 36 | int AddPowersetToSnakeStack(int verbosity, int CurrentCombination, int SetDimension, KeySet *FragmentSet, std::vector<bond::ptr > &BondsSet, int *&TouchedList, int &TouchedIndex);
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| [f67817f] | 37 | void ClearingTouched(int verbosity, int *&TouchedList, int SubOrder, int &TouchedIndex);
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| 38 |
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| 39 | private:
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| [d760bb] | 40 | int countBits(const int bits, const int SetDimension) const;
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| [212c179] | 41 |
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| [d760bb] | 42 | BondsPerShortestPath BondsPerSPList;
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| 43 | UniqueFragments *FragmentSearch;
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| [f67817f] | 44 | };
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| 45 |
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| [d760bb] | 46 | #ifdef HAVE_INLINE
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| 47 | inline
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| 48 | #endif
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| 49 | int PowerSetGenerator::countBits(const int i, const int SetDimension) const
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| 50 | {
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| 51 | int bits = 0;
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| 52 | for (int j=SetDimension;j--;)
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| 53 | bits += (i & (1 << j)) >> j;
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| 54 | return bits;
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| 55 | }
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| 56 |
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| [f67817f] | 57 |
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| 58 | #endif /* POWERSETGENERATOR_HPP_ */
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