| 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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| 19 | #include "Bond/bond.hpp"
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| 20 | #include "Fragmentation/BondsPerShortestPath.hpp"
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| 21 | #include "Fragmentation/HydrogenSaturation_enum.hpp"
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| 22 |
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| 23 | class UniqueFragments;
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| 24 |
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| 25 | class PowerSetGenerator
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| 26 | {
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| 27 | public:
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| 28 | PowerSetGenerator(UniqueFragments *_FragmentSearch, int _Order);
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| 29 | ~PowerSetGenerator();
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| 30 |
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| 31 | typedef std::vector<int> TouchedList_t;
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| 32 |
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| 33 | void SPFragmentGenerator(int RootDistance, std::vector<bond::ptr > &BondsSet, int SetDimension, int SubOrder);
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| 34 | int operator()(KeySet &RestrictedKeySet, const enum HydrogenTreatment treatment);
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| 35 | void RemoveAllTouchedFromSnakeStack(int verbosity, KeySet *FragmentSet, TouchedList_t &TouchedList, int &TouchedIndex);
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| 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);
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| 37 | int CountSetMembers(std::list<bond::ptr >::const_iterator SetFirst, std::list<bond::ptr >::const_iterator SetLast, const TouchedList_t &TouchedList, int TouchedIndex);
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| 38 | int AddPowersetToSnakeStack(int verbosity, int CurrentCombination, int SetDimension, KeySet *FragmentSet, std::vector<bond::ptr > &BondsSet, TouchedList_t &TouchedList, int &TouchedIndex);
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| 39 | void ClearingTouched(int verbosity, TouchedList_t &TouchedList, int SubOrder, int &TouchedIndex);
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| 40 |
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| 41 | private:
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| 42 | int countBits(const int bits, const int SetDimension) const;
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| 43 |
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| 44 | BondsPerShortestPath BondsPerSPList;
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| 45 | UniqueFragments *FragmentSearch;
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| 46 | };
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| 47 |
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| 48 | #ifdef HAVE_INLINE
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| 49 | inline
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| 50 | #endif
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| 51 | int PowerSetGenerator::countBits(const int i, const int SetDimension) const
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| 52 | {
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| 53 | int bits = 0;
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| 54 | for (int j=SetDimension;j--;)
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| 55 | bits += (i & (1 << j)) >> j;
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| 56 | return bits;
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| 57 | }
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| 58 |
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| 59 |
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| 60 | #endif /* POWERSETGENERATOR_HPP_ */
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