Changeset 19c50e for src/Fragmentation/Summation/SubsetMap.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/SubsetMap.cpp (modified) (3 diffs)

src/Fragmentation/Summation/SubsetMap.cpp

@@ -40 +40 @@
 #include <boost/bind.hpp>
 #include <boost/foreach.hpp>
+#include <boost/lambda/lambda.hpp>
 #include <algorithm>
 #include <bitset>
 #include <set>
 
+#include "CodePatterns/Assert.hpp"
 #include "CodePatterns/Log.hpp"
 
@@ -49 +51 @@
   tempset(new IndexSet())
 {
+  /// go through all IndexSets
   const IndexSetContainer::Container_t &container = _container.getContainer();
-
-// we don't need this level-wise sorting as this is automatically achieved by specific sorting
-//  /// place in level-wise multimap
-//  typedef size_t level_t;
-//  // note: We use an IndexSetContainer as it is not accessed while filling it
-//  // also, as insert uses push_back, the IndexSetContainer is actually created
-//  // as sorted. Hence, the call to sort() just needs linear time (and does
-//  // nothing)
-//  typedef std::map<level_t, IndexSetContainer > IndexSetPerLevel_t;
-//  IndexSetPerLevel_t IndexSetPerLevel;
-//  for(IndexSetContainer::Container_t::const_iterator iter = container.begin();
-//      iter != container.end(); ++iter) {
-//    // key present in map?
-//    const size_t level = (*iter)->size();
-//    LOG(1, "INFO: Current set is " << **iter << " with size " << level << ".");
-//    IndexSetPerLevel_t::iterator leveliter = IndexSetPerLevel.find(level);
-//    // we have to explicitly copy the shared_ptr for insertion due to const container
-//    IndexSet_ptr ptr(*iter);
-//    if (leveliter == IndexSetPerLevel.end()) {
-//      LOG(2, "DEBUG: Level not present in Lookup, creating new container");
-//      IndexSetPerLevel.insert( std::make_pair( level, IndexSetContainer(ptr)) );
-//    } else {
-//      LOG(2, "DEBUG: Level present in Lookup, appending to container");
-//      leveliter->second.insert(ptr);
-//    }
-//  }
-
-  /// go through all IndexSets
-  std::for_each( container.begin(), container.end(),
-      boost::bind(&SubsetMap::gatherSubsets, this, _1));
+  for (IndexSetContainer::Container_t::const_iterator iter = container.begin();
+      iter != container.end(); ++iter) {
+    // check whether its the super set
+    if (*iter == _container.getSuperSet()) {
+      // place all other sets as its subsets
+      std::vector<IndexSet> returnsets;
+      returnsets.reserve(container.size());
+      for (IndexSetContainer::Container_t::const_iterator insertiter = container.begin();
+            insertiter != container.end(); ++insertiter)
+        if (iter != insertiter) {
+          LOG(2, "INFO: Current subset is " << **insertiter << " for super set.");
+          ASSERT( _container.getSuperSet()->contains(**insertiter),
+              "SubsetMap::SubsetMap() - "+toString(**insertiter)+" is not contained in super set "
+              +toString(*_container.getSuperSet())+".");
+          returnsets.push_back(**insertiter);
+        }
+      Lookup.insert( std::make_pair(*iter, IndexSetContainer::ptr(new IndexSetContainer(returnsets))) );
+    } else {
+      gatherSubsets(*iter);
+    }
+  }
 }
 
@@ -184 +178 @@
 }
 
-size_t SubsetMap::getMaximumSubsetLevel() const
-{
-  // last one is super set, hence, the one before has largest subset size
-  Lookup_t::const_iterator iter = --Lookup.end();
-  --iter;
-  return iter->first->size();
-}
-
 size_t SubsetMap::getMaximumSetLevel() const
 {