Changeset 19c50e for src/Fragmentation/Summation/IndexSetContainer.hpp

Timestamp:

Dec 10, 2012, 10:10:58 AM (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:

d4f31f

Parents:

4f056e

git-author:

Frederik Heber <heber@…> (09/04/12 08:26:23)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:58)

Message:

IndexSetContainer now treats super set specially.

• The super set must not gather its subsets via the gatherSubsets() as by construction all other sets are its subsets! As the super set is very large the power set way is no good idea.
• added default cstor for SortedVector
• removed SubsetMap::getMaximumSubsetLevel() as is replaced by ::getMaximumSetLevel() which is the level to sum up to.
• changed all uses of getMaximumSubsetLevel() to getMaximumSetLevel().
• TESTFIX: Changed unit test function on getMaximumSubsetLevel() to check on getMaximumSetLevel()
• removed OrthogonalFullSummator as is fully replacable by OrthogonalSummator.
• changed IndexSetContainer::createSuperSet a bit.
• IndexSetContainer::AllIndices is now no more static convenience entity but truely contains the super set (non-statically). ::createSuperSet() is for convenience to be called in cstor for AllIndices.

File:

• src/Fragmentation/Summation/IndexSetContainer.hpp (modified) (1 diff)

src/Fragmentation/Summation/IndexSetContainer.hpp

@@ -83 +83 @@
   size_t countSetsTillLevel(const size_t level) const;
 
+  /** Getter to the super set.
+   *
+   * @return AllIndices
+   */
+  const IndexSet::ptr getSuperSet() const
+  {
+    return AllIndices;
+  }
+
 private:
-  /** Helper function to get the super set out of a KeySetsContainer.
+  /** Helper function to create 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
+   * @return super set created from all keysets in \a _keysets
    */
-  IndexSet::ptr& createSuperSet(const KeySetsContainer &_keysets) const;
+  IndexSet::ptr createSuperSet(const KeySetsContainer &_keysets) const;
 
-  //!> static instance for AllIndices such that createSuperSet may return a reference.
-  static IndexSet::ptr AllIndices;
+  //!> super set that contains all present index sets
+  IndexSet::ptr AllIndices;
 };