Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
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1 | /*
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2 | * KeySetsContainer.hpp
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3 | *
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4 | * Created on: Sep 15, 2011
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef KEYSETSCONTAINER_HPP_
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9 | #define KEYSETSCONTAINER_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 "boost/serialization/vector.hpp"
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17 |
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18 | #include <vector>
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19 |
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20 | /** Contains the index set for each fragment.
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21 | *
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22 | */
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23 | class KeySetsContainer {
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24 | public:
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25 | typedef std::vector<int> IntVector;
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26 | typedef std::vector<IntVector> ArrayOfIntVectors;
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27 | ArrayOfIntVectors KeySets;
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28 | IntVector AtomCounter;
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29 | int FragmentCounter;
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30 | int Order;
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31 | IntVector FragmentsPerOrder;
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32 | ArrayOfIntVectors OrderSet;
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33 |
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34 | KeySetsContainer();
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35 | ~KeySetsContainer();
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36 |
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37 | bool ParseKeySets(const std::string path, const std::string name, const int FCounter);
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38 | bool ParseManyBodyTerms();
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39 | bool Contains(const int GreaterSet, const int SmallerSet);
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40 |
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41 | bool operator==(const KeySetsContainer &other) const;
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42 |
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43 | bool operator!=(const KeySetsContainer &other) const {
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44 | return !(*this == other);
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45 | }
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46 |
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47 | void clear();
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48 |
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49 | void insert(const KeySetsContainer &other);
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50 |
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51 | void insert(const IntVector &set, const size_t order);
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52 |
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53 | private:
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54 | friend class boost::serialization::access;
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55 | // serialization
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56 | template<class Archive>
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57 | void serialize(Archive & ar, const unsigned int version)
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58 | {
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59 | ar & KeySets;
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60 | ar & AtomCounter;
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61 | ar & FragmentCounter;
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62 | ar & Order;
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63 | ar & FragmentsPerOrder;
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64 | ar & OrderSet;
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65 | }
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66 | };
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67 |
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68 |
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69 | #endif /* KEYSETSCONTAINER_HPP_ */
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