Changeset 56df37 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 10, 2012, 3:57:58 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:

8cae4c

Parents:

b420a5

git-author:

Frederik Heber <heber@…> (07/28/12 09:06:15)

git-committer:

Frederik Heber <heber@…> (11/10/12 15:57:58)

Message:

Added general-purpose Summator that is basis for OrthogonalSummation on an arbitrary struct of types.

• Eventually, we need to sum up each variable in struct MPQCData. For this we need to place the initialisation and executing of OrthogonalSummation into a list and we need to enumerate the types in MPQCData in a unique fashion, i.e. to associate the name of the member variable and its type with a specific unique key. This is achieved via boost::fusion.
• this is exemplarily used for energy.total.
• later we add boost::fusion for_each to let the summation automatically go through each type by its own.
• note that summing up a single IndexSet's must be specially treated as the single set corresponds to the full set also.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -55 +55 @@
 #include "Fragmentation/KeySet.hpp"
 #include "Fragmentation/KeySetsContainer.hpp"
-#include "Fragmentation/Summation/OrthogonalSummation.hpp"
-#include "Fragmentation/Summation/SetValue.hpp"
+#include "Fragmentation/Summation/Summator.hpp"
 #include "Graph/DepthFirstSearchAnalysis.hpp"
 #include "Jobs/MPQCJob.hpp"
@@ -277 +276 @@
   SubsetMap::ptr subsetmap(new SubsetMap(*container));
 
+  // convert all MPQCData to MPQCDataMap_t
+  std::vector<MPQCDataMap_t> MPQCData_fused;
+  MPQCData_fused.reserve(fragmentData.size());
+  for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+      dataiter != fragmentData.end(); ++dataiter) {
+    MPQCDataMap_t instance;
+    boost::fusion::at_key<MPQCDataFused::energy_total>(instance) = dataiter->energies.total;
+//    boost::fusion::at_key<MPQCDataFused::energy_eigenvalues>(instance) = dataiter->energies.eigenvalues;
+//    boost::fusion::at_key<MPQCDataFused::forces>(instance) = dataiter->forces;
+//    boost::fusion::at_key<MPQCDataFused::times_walltime>(instance) = dataiter->times.walltime;
+  }
+
+  // get a vector of a job ids
+  std::vector<JobId_t> jobids(results.size(), JobId::IllegalJob);
+//  std::transform(results.begin(), results.end(), jobids.begin(),
+//      boost::bind(&FragmentResult::getId,
+//          boost::bind(&FragmentResult::ptr::, _1)));
+  std::vector<JobId_t>::iterator iditer = jobids.begin();
+  for (std::vector<FragmentResult::ptr>::const_iterator resultiter = results.begin();
+      resultiter != results.end(); ++resultiter) {
+    *iditer = (*resultiter)->getId();
+    ++iditer;
+  }
+
   // associate each index set with its value (do not use the full set, that is also contained!)
   const IndexSetContainer::Container_t &_container = container->getContainer();
-  {
-    OrthogonalSummation<double>::InputSets_t indices(_container.begin(), _container.end()-1);
-    OrthogonalSummation<double>::InputValues_t values(_container.size()-1, 0.);
-    std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
-    std::vector<FragmentResult::ptr>::const_iterator resultiter = results.begin();
-    for (; dataiter != fragmentData.end(); ++dataiter, ++resultiter) {
-      const MPQCData &extractedData = *dataiter;
-      values[ MatrixNrLookup[(*resultiter)->getId()] ] = extractedData.energies.total;
-    }
-
-    // create the summation functor and evaluate
-    OrthogonalSummation<double> OS(indices, values, subsetmap);
-    const double energyresult = OS();
-    LOG(0, "STATUS: Resulting energy is " << energyresult << ".");
-  }
-  {
-    OrthogonalSummation<Histogram>::InputSets_t indices(_container.begin(), _container.end()-1);
-    OrthogonalSummation<Histogram>::InputValues_t values(_container.size()-1);
-    std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
-    std::vector<FragmentResult::ptr>::const_iterator resultiter = results.begin();
-    for (; dataiter != fragmentData.end(); ++dataiter, ++resultiter) {
-      const MPQCData &extractedData = *dataiter;
-      values[ MatrixNrLookup[(*resultiter)->getId()] ] = Histogram(extractedData.energies.eigenvalues, 0., 0.1);
-    }
-
-    // create the summation functor and evaluate
-    OrthogonalSummation<Histogram> OS(indices, values, subsetmap);
-    const Histogram eigenvaluegram = OS();
-    LOG(0, "STATUS: Resulting histogram is " << eigenvaluegram << ".");
-  }
+  Summator<MPQCDataMap_t, MPQCDataFused::energy_total> sum_energy_total(
+      subsetmap,
+      MPQCData_fused,
+      jobids,
+      _container,
+      MatrixNrLookup
+      );
+  double energy_total = sum_energy_total();
+  LOG(0, "STATUS: Resulting total energy is " << energy_total << ".");
+
+  //  Summator<MPQCDataMap_t, MPQCDataFused::energy_eigenvalues> sum_energy_eigenvalues(
+//      subsetmap,
+//      MPQCData_fused,
+//      jobids,
+//      _container,
+//      MatrixNrLookup
+//      );
+
+  // associate each index set with its value (do not use the full set, that is also contained!)
+//  {
+//    OrthogonalSummation<double>::InputSets_t indices(_container.begin(), _container.end()-1);
+//    OrthogonalSummation<double>::InputValues_t values(_container.size()-1, 0.);
+//    std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+//    std::vector<FragmentResult::ptr>::const_iterator resultiter = results.begin();
+//    for (; dataiter != fragmentData.end(); ++dataiter, ++resultiter) {
+//      const MPQCData &extractedData = *dataiter;
+//      values[ MatrixNrLookup[(*resultiter)->getId()] ] = extractedData.energies.total;
+//    }
+//
+//    // create the summation functor and evaluate
+//    OrthogonalSummation<double> OS(indices, values, subsetmap);
+//    const double energyresult = OS();
+//    LOG(0, "STATUS: Resulting energy is " << energyresult << ".");
+//  }
+//  {
+//    OrthogonalSummation<Histogram>::InputSets_t indices(_container.begin(), _container.end()-1);
+//    OrthogonalSummation<Histogram>::InputValues_t values(_container.size()-1);
+//    std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+//    std::vector<FragmentResult::ptr>::const_iterator resultiter = results.begin();
+//    for (; dataiter != fragmentData.end(); ++dataiter, ++resultiter) {
+//      const MPQCData &extractedData = *dataiter;
+//      values[ MatrixNrLookup[(*resultiter)->getId()] ] = Histogram(extractedData.energies.eigenvalues, 0., 0.1);
+//    }
+//
+//    // create the summation functor and evaluate
+//    OrthogonalSummation<Histogram> OS(indices, values, subsetmap);
+//    const Histogram eigenvaluegram = OS();
+//    LOG(0, "STATUS: Resulting histogram is " << eigenvaluegram << ".");
+//  }
 
   // combine all found data