Changeset c9f9bb for src/Fragmentation/Summation/Summator.hpp

Timestamp:

Nov 27, 2012, 8:35:34 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:

3dd32f

Parents:

995e2f

git-author:

Frederik Heber <heber@…> (08/27/12 11:51:09)

git-committer:

Frederik Heber <heber@…> (11/27/12 08:35:34)

Message:

Combining FragmentResult's id and ...Data in FragmentationAutomationAction's helpers.

• all ...Data are always placed into map, hence associated to fragment job id.
• necessitated changes to all ..Summators, ..SumUpPerLevel, and DataConverter.

File:

• src/Fragmentation/Summation/Summator.hpp (modified) (5 diffs)

src/Fragmentation/Summation/Summator.hpp

@@ -63 +63 @@
    *
    * \param _subsetmap map with hierarchy of IndexSet's
-   * \param _data MPQCData converted to MPQCDataMap_t type
-   * \param _jobids job ids to sum data in correct order
+   * \param _data MPQCData converted to MPQCDataMap_t type, associated to job id
    * \param _container container of IndexSet's such that each set has correct order
    *        to job id and hence to _data.
@@ -71 +70 @@
   Summator(
       SubsetMap::ptr &_subsetmap,
-      const std::vector<MapType> &_data,
-      const std::vector<JobId_t> &_jobids,
+      const std::map<JobId_t, MapType> &_data,
       const IndexSetContainer::Container_t &_container,
       std::map< JobId_t, size_t > &_MatrixNrLookup) : /* cannot make this const due to operator[] */
     indices(getSubsets(_data.size(),_container)),
-    values(createValues(_data, _jobids, _container, _MatrixNrLookup)),
+    values(createValues(_data, _container, _MatrixNrLookup)),
     OS(indices, values, _subsetmap)
   {
-    ASSERT( _data.size() == _jobids.size(),
-        "Summator() - data and ids don't have same size.");
-    ASSERT( _jobids.size() == _MatrixNrLookup.size(),
+    ASSERT( _data.size() == _MatrixNrLookup.size(),
         "Summator() - ids and MatrixNrLookup don't have same size.");
   }
@@ -124 +120 @@
    *
    * @param data
-   * @param jobids
    * @param container
    * @param MatrixNrLookup
@@ -130 +125 @@
    */
   typename Summation<MapValue>::InputValues_t createValues(
-      const std::vector<MapType> &data,
-      const std::vector<JobId_t> &jobids,
+      const std::map<JobId_t, MapType> &data,
       const IndexSetContainer::Container_t &container,
       std::map< JobId_t, size_t > &MatrixNrLookup)
@@ -137 +131 @@
     // if we just have one indexset, we don't need to get rid of the "union index set"
     typename Summation<MapValue>::InputValues_t values(data.size());
-    typename std::vector<MapType>::const_iterator dataiter = data.begin();
-    std::vector<size_t>::const_iterator iditer = jobids.begin();
-    for (; dataiter != data.end(); ++dataiter, ++iditer) {
-      const MapType &Data = *dataiter;
+    for (typename std::map<JobId_t, MapType>::const_iterator dataiter = data.begin();
+        dataiter != data.end(); ++dataiter) {
+      const MapType &Data = dataiter->second;
+      const JobId_t &jobid = dataiter->first;
       const MapValue &value = boost::fusion::at_key<MapKey>(Data);
-      values[ MatrixNrLookup[*iditer] ] = value;
+      values[ MatrixNrLookup[jobid] ] = value;
     }
     return values;