Changeset fb69e9 for src/Fragmentation/Summation/IndexSetContainer.hpp

Timestamp:

Nov 15, 2012, 3:12:54 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

8b58ac

Parents:

cd77fc

git-author:

Frederik Heber <heber@…> (08/02/12 17:55:26)

git-committer:

Frederik Heber <heber@…> (11/15/12 15:12:54)

Message:

Added conversion constructor from KeySetsContainer to IndexSetContainer.

• conversion is outsourced from FragmentationAutomationAction.
• FIX: super set would actually get added twice before in above conversion.

File:

• src/Fragmentation/Summation/IndexSetContainer.hpp (modified) (2 diffs)

src/Fragmentation/Summation/IndexSetContainer.hpp

@@ -22 +22 @@
 
 class IndexSetContainerTest;
+class KeySetsContainer;
 
 /**
@@ -63 +64 @@
     SortedVector<IndexSet>(_instance)
   {}
+
+  /** Conversion constructor from a KeySetConntainer.
+   *
+   * We create the super set of all found key sets and then each single set,
+   * while always dropping indices equal to -1.
+   *
+   * @param _keysets keysets to turn into IndexSets
+   */
+  explicit IndexSetContainer(const KeySetsContainer &_keysets);
+
+private:
+  /** Helper function to get the super set out of a KeySetsContainer.
+   *
+   * @param _keysets keysets to construct super set for
+   * @return IndexSet that contains each index once that appears in the sets of \a _keysets
+   */
+  IndexSet::ptr& createSuperSet(const KeySetsContainer &_keysets) const;
+
+  //!> static instance for AllIndices such that createSuperSet may return a reference.
+  static IndexSet::ptr AllIndices;
 };
+
 //!> typedef for IndexSet instance stored as shared_ptr in SortedVector
 typedef IndexSetContainer::T_ptr IndexSet_ptr;