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

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.cpp (modified) (3 diffs)

src/Fragmentation/Summation/IndexSetContainer.cpp

@@ -45 +45 @@
 #include "Fragmentation/KeySetsContainer.hpp"
 
-IndexSet::ptr IndexSetContainer::AllIndices(new IndexSet);
-
-IndexSet::ptr& IndexSetContainer::createSuperSet(const KeySetsContainer &_keysets) const
+IndexSet::ptr IndexSetContainer::createSuperSet(const KeySetsContainer &_keysets) const
 {
   // create superset
-  //IndexSet::ptr AllIndices(new IndexSet);
+  IndexSet::ptr _AllIndices(new IndexSet);
   for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = _keysets.KeySets.begin();
       iter != _keysets.KeySets.end(); ++iter)
@@ -56 +54 @@
         keyiter != (*iter).end(); ++keyiter) {
       if (*keyiter != -1)
-        AllIndices->insert((Index_t)*keyiter);
+        _AllIndices->insert((Index_t)*keyiter);
     }
-  LOG(1, "INFO: AllIndices is " << *AllIndices << ".");
+  LOG(1, "INFO: AllIndices is " << *_AllIndices << ".");
 
-  return AllIndices;
+  return _AllIndices;
 }
 
 IndexSetContainer::IndexSetContainer(const KeySetsContainer &_keysets) :
-  SortedVector<IndexSet>(createSuperSet(_keysets))
+     AllIndices(createSuperSet(_keysets))
 {
-  const size_t SupersetSize = getContainer()[0]->size();
+  const size_t SupersetSize = AllIndices->size();
   // create container with all keysets
   for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = _keysets.KeySets.begin();
       iter != _keysets.KeySets.end(); ++iter) {
+    // create the IndexSets ...
     IndexSet tempset;
     for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
@@ -75 +74 @@
       if (*keyiter != -1)
         tempset.insert((Index_t)*keyiter);
-    if (tempset.size() < SupersetSize)  // only insert if not super set
+    // ... and insert, making sure that super set is AllIndices when present
+    if (tempset.size() < SupersetSize)
       insert(tempset);
+    else
+      insert(AllIndices);
   }
 }