| [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] | 23 | class UniqueFragments;
|
|---|
| [f67817f] | 24 |
|
|---|
| 25 | class PowerSetGenerator
|
|---|
| 26 | {
|
|---|
| 27 | public:
|
|---|
| [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 |
|
|---|
| 41 | private:
|
|---|
| [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
|
|---|
| 49 | inline
|
|---|
| 50 | #endif
|
|---|
| 51 | int 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_ */
|
|---|
