source: src/Fragmentation/UniqueFragments.hpp@ d33f24

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Last change on this file since d33f24 was d760bb, checked in by Frederik Heber <heber@…>, 13 years ago

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.
  • Property mode set to 100644
File size: 830 bytes
RevLine 
[a03d25]1/*
2 * UniqueFragments.hpp
3 *
4 * Created on: Oct 18, 2011
5 * Author: heber
6 */
7
8#ifndef UNIQUEFRAGMENTS_HPP_
9#define UNIQUEFRAGMENTS_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <vector>
17
18class atom;
[dadc74]19class Graph;
20class KeySet;
[a03d25]21
22/** Structure containing all values in power set combination generation.
23 */
24class UniqueFragments
25{
26public:
[d760bb]27 UniqueFragments(
28 double _TEFactor,
29 std::vector<Graph*> &Leaflets,
30 atom *_Root);
[a03d25]31 ~UniqueFragments();
32
[d760bb]33 void InsertFragmentIntoGraph(const size_t order); // Insert a KeySet into a Graph
[a03d25]34 void Cleanup();
35
[212c179]36 atom * const getRoot() const;
[23fb72]37 void setRoot(atom *_root);
38
[f6d1d0]39 KeySet *FragmentSet;
40 int FragmentCounter;
[23fb72]41
42private:
43 atom *Root;
[212c179]44 double TEFactor;
[d760bb]45 std::vector<Graph*> &Leaflets;
[a03d25]46};
47
48
49#endif /* UNIQUEFRAGMENTS_HPP_ */
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