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Last change
on this file since 6ef48c was d760bb, checked in by Frederik Heber <heber@…>, 12 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:
871 bytes
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| [ba1823] | 1 | /*
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| 2 | * fragmentation_helpers.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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| [bf42a0] | 8 | #ifndef FRAGMENTATION_FRAGMENTATION_HELPERS_HPP_
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| 9 | #define FRAGMENTATION_FRAGMENTATION_HELPERS_HPP_
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| [ba1823] | 10 |
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| 11 |
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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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| [ba94c5] | 16 | #include <deque>
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| [ba1823] | 17 | #include <vector>
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| 18 |
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| [b78dfd] | 19 | #include "types.hpp"
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| 20 |
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| [ba94c5] | 21 | typedef std::deque<int> KeyStack;
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| [ba1823] | 22 |
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| [f96874] | 23 | class AtomMask_t;
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| [dadc74] | 24 | class Graph;
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| 25 | class KeySet;
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| [ba1823] | 26 | class molecule;
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| 27 |
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| [f96874] | 28 | void PrintAtomMask(const AtomMask_t &AtomMask, int AtomCount);
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| [a03d25] | 29 |
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| [d760bb] | 30 | int CombineAllOrderListIntoOne(Graph &FragmentList, std::vector<Graph*> *&FragmentLowerOrdersList, KeyStack &RootStack, molecule *mol);
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| 31 | void FreeAllOrdersList(std::vector<Graph*> *&FragmentLowerOrdersList, KeyStack &RootStack, molecule *mol);
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| [ba1823] | 32 |
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| [b78dfd] | 33 | const std::vector<atomId_t> getGlobalIdsFromLocalIds(const molecule &mol, const std::vector<atomId_t> &atomids);
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| 34 |
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| [bf42a0] | 35 | #endif /* FRAGMENTATION_FRAGMENTATION_HELPERS_HPP_ */
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