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Last change
on this file since 2d50a2 was d760bb, checked in by Frederik Heber <heber@…>, 13 years ago |
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REFACTOR: PowerSetGenerator now creates all orders in one go, not limited to one by one increments.
- atom_bondedparticle's MaxOrder is not a bool but an int containing the
desired final order set by CheckOrderAtSite and compared to AdaptiveOrder
to obtain its old meaning.
- UniqueFragments now contains a vector of n Graphs to place n-body fragments
in that are later combined. Also, cleaned up a lot of old functions and
merged stuff into cstor. FreeAllOrdersList() and CombineAllOrderListIntoOne()
have been adapted accordingly.
- Fragmentation::FragmentBOSSANOVA now uses fully again FragmentLowerOrdersList
which now has the above n slots to place n-body fragments in and which is
passed by ref to UniqueFragments.
- SPFragmentGenerator now always stores the current fragment, only in a specific
slot in UniqueFragment's Graphs, and it recurses if there are enough SP
levels and plces left.
- FIX: BondsPerShortestPath properly prints and informs about resetting the
path list.
- We checked extra that BondFragments come out exactly as before (same order
because of the Graph being a map naturally). The only difference is the
OrderAtSite file which now has more than 0/1 values in the second entry.
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Property mode
set to
100644
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File size:
830 bytes
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| 1 | /*
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| 2 | * UniqueFragments.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 UNIQUEFRAGMENTS_HPP_
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| 9 | #define UNIQUEFRAGMENTS_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 <vector>
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| 17 |
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| 18 | class atom;
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| 19 | class Graph;
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| 20 | class KeySet;
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| 21 |
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| 22 | /** Structure containing all values in power set combination generation.
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| 23 | */
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| 24 | class UniqueFragments
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| 25 | {
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| 26 | public:
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| 27 | UniqueFragments(
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| 28 | double _TEFactor,
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| 29 | std::vector<Graph*> &Leaflets,
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| 30 | atom *_Root);
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| 31 | ~UniqueFragments();
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| 32 |
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| 33 | void InsertFragmentIntoGraph(const size_t order); // Insert a KeySet into a Graph
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| 34 | void Cleanup();
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| 35 |
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| 36 | atom * const getRoot() const;
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| 37 | void setRoot(atom *_root);
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| 38 |
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| 39 | KeySet *FragmentSet;
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| 40 | int FragmentCounter;
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| 41 |
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| 42 | private:
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| 43 | atom *Root;
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| 44 | double TEFactor;
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| 45 | std::vector<Graph*> &Leaflets;
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| 46 | };
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| 47 |
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| 48 |
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| 49 | #endif /* UNIQUEFRAGMENTS_HPP_ */
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