Changeset 19c50e for src/Fragmentation/Summation/SubsetMap.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/SubsetMap.hpp (modified) (1 diff)

src/Fragmentation/Summation/SubsetMap.hpp

@@ -58 +58 @@
     return lookupiter->second;
   }
-
-  /** Returns the size of the largest \b sub set.
-   *
-   * This would be \f${\cal O}(n)\f$ if we had to look at each set. However, due
-   * to the specific sorting we just have to check the last sets.
-   *
-   * @return number of indices in largest subset, -1 if SubsetMap contains no IndexSet's
-   */
-  size_t getMaximumSubsetLevel() const;
 
   /** Returns the size of the largest set.