source: src/Fragmentation/KeySetsContainer.hpp@ 0aae02

Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision stable
Last change on this file since 0aae02 was ac9ca4, checked in by Frederik Heber <heber@…>, 13 years ago

FragmentAction creates FragmentJobs if no output-types are given.
  • Property mode set to 100644
File size: 1.4 KB
Line 
1/*
2 * KeySetsContainer.hpp
3 *
4 * Created on: Sep 15, 2011
5 * Author: heber
6 */
7
8#ifndef KEYSETSCONTAINER_HPP_
9#define KEYSETSCONTAINER_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "boost/serialization/vector.hpp"
17
18#include <vector>
19
20/** Contains the index set for each fragment.
21 *
22 */
23class KeySetsContainer {
24 public:
25 typedef std::vector<int> IntVector;
26 typedef std::vector<IntVector> ArrayOfIntVectors;
27 ArrayOfIntVectors KeySets;
28 IntVector AtomCounter;
29 int FragmentCounter;
30 int Order;
31 IntVector FragmentsPerOrder;
32 ArrayOfIntVectors OrderSet;
33
34 KeySetsContainer();
35 ~KeySetsContainer();
36
37 bool ParseKeySets(const std::string path, const std::string name, const int FCounter);
38 bool ParseManyBodyTerms();
39 bool Contains(const int GreaterSet, const int SmallerSet);
40
41 bool operator==(const KeySetsContainer &other) const;
42
43 bool operator!=(const KeySetsContainer &other) const {
44 return !(*this == other);
45 }
46
47 void clear();
48
49 void insert(const KeySetsContainer &other);
50
51 void insert(const IntVector &set, const size_t order);
52
53private:
54 friend class boost::serialization::access;
55 // serialization
56 template<class Archive>
57 void serialize(Archive & ar, const unsigned int version)
58 {
59 ar & KeySets;
60 ar & AtomCounter;
61 ar & FragmentCounter;
62 ar & Order;
63 ar & FragmentsPerOrder;
64 ar & OrderSet;
65 }
66};
67
68
69#endif /* KEYSETSCONTAINER_HPP_ */
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