Changeset c699f4 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Dec 10, 2012, 10:10:57 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:

184615

Parents:

447481

git-author:

Frederik Heber <heber@…> (08/31/12 16:24:43)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:57)

Message:

Removed OrthogonalSummation stuff from printReceivedMPQCResults() again.

• this should bring printReceivedMPQCResults() down to what it was when we started this branch.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (5 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -308 +308 @@
     const std::map<JobId_t, MPQCData> &fragmentData,
     const std::string &KeySetFilename,
-    size_t NoAtoms,
-    SamplingGrid &full_sample)
+    size_t NoAtoms)
 {
   // create a vector of all job ids
@@ -323 +322 @@
       createMatrixNrLookup(jobids, FragmentCounter);
 
+
   // place results into maps
   EnergyMatrix Energy;
@@ -348 +348 @@
     filename << FRAGMENTPREFIX << FORCESFILE;
     if (!ForceKeySet.ParseKeySets(KeySetFilename, filename.str(), FragmentCounter)) return false;
-  }
-
-  /// prepare for OrthogonalSummation
-
-  // convert KeySetContainer to IndexSetContainer
-  IndexSetContainer::ptr container(new IndexSetContainer(KeySet));
-  // create the map of all keysets
-  SubsetMap::ptr subsetmap(new SubsetMap(*container));
-
-  /// convert all MPQCData to MPQCDataMap_t
-  {
-    ASSERT( ForceKeySet.KeySets.size() == fragmentData.size(),
-        "FragmentationAutomationAction::performCall() - ForceKeySet's KeySets and fragmentData differ in size.");
-
-    typedef boost::mpl::remove<MPQCDataEnergyVector_t, MPQCDataFused::energy_eigenvalues>::type MPQCDataEnergyVector_noeigenvalues_t;
-    std::vector<MPQCDataEnergyMap_t> Result_Energy_fused(
-        OrthogonalSumUpPerLevel<MPQCDataEnergyMap_t, MPQCDataEnergyVector_t>(
-            fragmentData, MatrixNrLookup, container, subsetmap));
-    std::vector<MPQCDataGridMap_t> Result_Grid_fused(
-      OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCDataGridVector_t>(
-          fragmentData, MatrixNrLookup, container, subsetmap));
-    std::vector<MPQCDataTimeMap_t> Result_Time_fused(
-      SumUpPerLevel<MPQCDataTimeMap_t, MPQCDataTimeVector_t>(
-          fragmentData, MatrixNrLookup, container, subsetmap));
-
-    // force has extra converter
-    std::map<JobId_t, MPQCDataForceMap_t> MPQCData_Force_fused;
-    convertMPQCDatatoForceMap(fragmentData, ForceKeySet, MPQCData_Force_fused);
-    std::vector<MPQCDataForceMap_t> Result_Force_fused(subsetmap->getMaximumSubsetLevel());
-    AllLevelOrthogonalSummator<MPQCDataForceMap_t> forceSummer(
-                subsetmap,
-                MPQCData_Force_fused,
-                container->getContainer(),
-                MatrixNrLookup,
-                Result_Force_fused);
-    boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(forceSummer));
-
-    // obtain full grid
-    full_sample = boost::fusion::at_key<MPQCDataFused::sampled_grid>(Result_Grid_fused.back());
-
-    // print tables (without eigenvalues, they go extra)
-    const size_t MaxLevel = subsetmap->getMaximumSubsetLevel();
-    const std::string energyresult =
-        writeTable<MPQCDataEnergyMap_t, MPQCDataEnergyVector_noeigenvalues_t >()(
-            Result_Energy_fused, MaxLevel);
-    LOG(0, "Energy table is \n" << energyresult);
-    const std::string eigenvalueresult;
-
-    LOG(0, "Eigenvalue table is \n" << eigenvalueresult);
-    const std::string forceresult =
-        writeTable<MPQCDataForceMap_t, MPQCDataForceVector_t>()(
-            Result_Force_fused, MaxLevel);
-    LOG(0, "Force table is \n" << forceresult);
-    // we don't want to print grid to a table
-    // print times (without flops for now)
-    typedef boost::mpl::remove<
-        boost::mpl::remove<MPQCDataTimeVector_t, MPQCDataFused::times_total_flops>::type,
-        MPQCDataFused::times_gather_flops>::type
-        MPQCDataTimeVector_noflops_t;
-    const std::string timesresult =
-        writeTable<MPQCDataTimeMap_t, MPQCDataTimeVector_noflops_t >()(
-            Result_Time_fused, MaxLevel);
-    LOG(0, "Times table is \n" << timesresult);
   }
 
@@ -503 +440 @@
   /// convert all MPQCData to MPQCDataMap_t
   {
+    ASSERT( ForceKeySet.KeySets.size() == fragmentData.size(),
+        "printReceivedFullResults() - ForceKeySet's KeySets and fragmentData differ in size.");
+
     typedef boost::mpl::remove<MPQCDataEnergyVector_t, MPQCDataFused::energy_eigenvalues>::type MPQCDataEnergyVector_noeigenvalues_t;
     std::vector<MPQCDataEnergyMap_t> Result_Energy_fused(
@@ -734 +674 @@
         fragmentData,
         params.path.get(),
-        getNoAtomsFromAdjacencyFile(params.path.get()),
-        full_sample);
+        getNoAtomsFromAdjacencyFile(params.path.get()));
   }
 #endif