Changeset c9f9bb for src/Fragmentation/Summation/AllLevelOrthogonalSummator.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/AllLevelOrthogonalSummator.hpp (modified) (5 diffs)

src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp

@@ -34 +34 @@
    *
    * \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 the jobid
    * \param _container container of IndexSet's such that each set has correct order
    *        to job id and hence to _data.
@@ -43 +42 @@
   AllLevelOrthogonalSummator(
       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[] */
@@ -50 +48 @@
     subsetmap(_subsetmap),
     data(_data),
-    jobids(_jobids),
     container(_container),
     MatrixNrLookup(_MatrixNrLookup),
@@ -70 +67 @@
     // create OrthogonalSummator instance
     OrthogonalSummator<MapType, MapKey> sum_value(
-        subsetmap, data, jobids, container, MatrixNrLookup
+        subsetmap, data, container, MatrixNrLookup
         );
     const size_t MaxLevel = subsetmap->getMaximumSubsetLevel();
@@ -86 +83 @@
   //!> Hierarchy of IndexSet's
   SubsetMap::ptr &subsetmap;
-  //!> vector of data converted from MPQCData
-  const std::vector<MapType> &data;
-  //!> vector of jobids
-  const std::vector<JobId_t> &jobids;
+  //!> map from jobids to data converted from MPQCData
+  const std::map<JobId_t, MapType> &data;
   //!> container with all IndexSet's
   const IndexSetContainer::Container_t &container;