Changeset b8f0b25 for src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp

Timestamp:

Dec 14, 2012, 5:39:41 PM (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:

372c912

Parents:

69e065

git-author:

Frederik Heber <heber@…> (09/27/12 15:53:20)

git-committer:

Frederik Heber <heber@…> (12/14/12 17:39:41)

Message:

Extended FragmentResults and FragmentationChargeDensity to contain map of (IndexSet, contributions) pairs.

• this is preparatory for storing these in the HomologyContainer.

File:

• src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) (3 diffs)

src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp

@@ -45 +45 @@
       const IndexSetContainer::Container_t &_container,
       const std::map< JobId_t, size_t > &_MatrixNrLookup,
-      std::vector<MapType> &_results) :
+      std::vector<MapType> &_levelresults,
+      std::map<IndexSet::ptr, MapType> &_keysetresults) :
     subsetmap(_subsetmap),
     data(_data),
     container(_container),
     MatrixNrLookup(_MatrixNrLookup),
-    results(_results)
+    levelresults(_levelresults),
+    keysetresults(_keysetresults)
   {
-    ASSERT( results.size() >= subsetmap->getMaximumSetLevel(),
+    ASSERT( levelresults.size() >= subsetmap->getMaximumSetLevel(),
         "AllLevelOrthogonalSummator() - result vector is not large enough.");
   }
@@ -65 +67 @@
     // We retrieve the type of the MPQCData member variable from the boost::fusion::map.
     typedef typename boost::fusion::result_of::value_at_key<MapType, MapKey>::type MapValue;
+
     // create OrthogonalSummator instance
     OrthogonalSummator<MapType, MapKey> sum_value(
         subsetmap, data, container, MatrixNrLookup
         );
+
+    // fill levelresults
     const size_t MaxLevel = subsetmap->getMaximumSetLevel();
     for (size_t level=1; level <= MaxLevel; ++level) {
-      MapType &LevelResults = results[level-1];
-      // sum up and store in results
+      MapType &LevelResults = levelresults[level-1];
+      // sum up and store in levelresults
       const MapValue value = sum_value(level);
       boost::fusion::at_key<MapKey>(LevelResults) = value;
       // print value
       //LOG(0, "STATUS: Level " << level << " resulting " << printKeyNames::printName<MapKey>() << " is " << value << ".");
+    }
+
+    // fill keysetresults
+    for (IndexSetContainer::Container_t::const_iterator indexsetiter = container.begin();
+        indexsetiter != container.end(); ++indexsetiter) {
+      const IndexSet::ptr &index = *indexsetiter;
+      // this either generates a new entry or updates the present one, as we obtain ref to value
+      boost::fusion::at_key<MapKey>(keysetresults[index]) =
+          sum_value.getContributionForIndexSet(index);
     }
   }
@@ -89 +103 @@
   //!> lookup map from job ids to ordering in above vectors
   const std::map< JobId_t, size_t > &MatrixNrLookup;
-  //!> vector of results
-  std::vector<MapType> &results;
+  //!> vector of levelresults
+  std::vector<MapType> &levelresults;
+  typedef std::pair< IndexSet::ptr, MapType > keysetresults_pair_t;
+  //!> typedef for map for keyset and each resulting value
+  typedef std::map<IndexSet::ptr, MapType> keysetresults_t;
+  //!> map for IndexSet and its associated contribution
+  keysetresults_t &keysetresults;
 };