Changeset 1b5a40 for src/Fragmentation/Summation/SubsetMap.cpp
- Timestamp:
- Apr 15, 2013, 6:13:46 PM (12 years ago)
- 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:
- a3fc46
- Parents:
- eb32b6
- git-author:
- Frederik Heber <heber@…> (03/09/13 13:08:18)
- git-committer:
- Frederik Heber <heber@…> (04/15/13 18:13:46)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Fragmentation/Summation/SubsetMap.cpp
reb32b6 r1b5a40 79 79 // get the sets size and the size of the power sets 80 80 const size_t SetSize = ptr->size(); 81 LOG( 1, "INFO: Current set to gather all subsets for is " << *ptr << " with size " << SetSize << ".");81 LOG(2, "DEBUG: Current set to gather all subsets for is " << *ptr << " with size " << SetSize << "."); 82 82 const size_t NoPowerSubsets = getNoPowerSets(SetSize); 83 LOG( 1, "INFO: There are " << NoPowerSubsets << " sets to check for containment.");83 LOG(2, "DEBUG: There are " << NoPowerSubsets << " sets to check for containment."); 84 84 std::vector<IndexSet> returnsets; 85 85 // sets is the number of possible subsets to check: NotContained means still … … 102 102 "SubsetMap::gatherSubsets() - distance from begin to iterator is not correct."); 103 103 *tempset = getSubset(*ptr, index ); 104 LOG( 2, "INFO: Current subset is " << *tempset << " at " << index << ".");104 LOG(3, "DEBUG: Current subset is " << *tempset << " at " << index << "."); 105 105 // check whether IndexSet is contained and known 106 106 if (ptr->contains(*tempset)) { 107 107 // mark as contained 108 108 *iter = Contained; 109 LOG( 3, "DEBUG: Marking subset as Contained.");109 LOG(4, "DEBUG: Marking subset as Contained."); 110 110 if (Lookup.count(tempset)) { 111 LOG( 2, "DEBUG: Subset is present in Lookup, adding.");111 LOG(3, "DEBUG: Subset is present in Lookup, adding."); 112 112 returnsets.push_back(*tempset); 113 113 // if so, also add its contained sets and mark them out 114 114 const IndexSetContainer::Container_t &container = getSubsets(tempset)->getContainer(); 115 115 if (container.size()) { 116 LOG( 2, "DEBUG: Subset is also present in Lookup, adding all its subsets");116 LOG(3, "DEBUG: Subset is also present in Lookup, adding all its subsets"); 117 117 for(IndexSetContainer::Container_t::const_iterator containeriter = container.begin(); 118 118 containeriter != container.end(); 119 119 ++containeriter) { 120 120 const size_t subindex = getPowerSetIndex(ptr, **containeriter); 121 LOG( 4, "INFO: Current subset of subset is " << **containeriter << " at " << subindex << ".");121 LOG(5, "INFO: Current subset of subset is " << **containeriter << " at " << subindex << "."); 122 122 if (sets[subindex] != Contained) { 123 LOG( 5, "DEBUG: Setting power subset to Contained.");123 LOG(6, "DEBUG: Setting power subset to Contained."); 124 124 sets[subindex] = Contained; 125 125 returnsets.push_back(**containeriter); … … 130 130 } 131 131 } 132 LOG( 1, "INFO: Adding " << returnsets.size() << " sets to Lookup for set " << *ptr << ".");132 LOG(2, "DEBUG: Adding " << returnsets.size() << " sets to Lookup for set " << *ptr << "."); 133 133 Lookup.insert( std::make_pair(ptr, IndexSetContainer::ptr(new IndexSetContainer(returnsets))) ); 134 134 }
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