Changeset 8cae4c for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 12, 2012, 4:04:51 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:

adccae

Parents:

56df37

git-author:

Frederik Heber <heber@…> (07/31/12 14:30:24)

git-committer:

Frederik Heber <heber@…> (11/12/12 16:04:51)

Message:

FragmentationAutomationAction now may sum up almost everything.

• split MPQCDataMap_t into Energy, Force, and TimeMap as boost::fusion::map may only consist of up to 9 template types.
• added boost::mpl::list enumerations of the map keys.
• using boost::mpl::for_each to go through each map key that is used a specialization type to a printSum() function that calls OrthogonalSummation, sums up, and prints the result.
• TODO: Missing Histogram cstor for vector<double>, missing class for forces with the four required operators, times need just to be summed up, not orthogonalized.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (4 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -59 +59 @@
 #include "Jobs/MPQCJob.hpp"
 #include "Jobs/MPQCData.hpp"
+#include "Jobs/MPQCData_printName.hpp"
 #include "molecule.hpp"
 #include "World.hpp"
@@ -65 +66 @@
 #include <string>
 #include <vector>
+
+#include <boost/mpl/for_each.hpp>
 
 #include "Actions/FragmentationAction/FragmentationAutomationAction.hpp"
@@ -138 +141 @@
 }
 
+
+template <typename MapType>
+struct printSum {
+  printSum(
+      SubsetMap::ptr &_subsetmap,
+      const std::vector<MapType> &_data,
+      const std::vector<JobId_t> &_jobids,
+      const IndexSetContainer::Container_t &_container,
+      std::map< JobId_t, size_t > &_MatrixNrLookup) : /* cannot make this const due to operator[] */
+    subsetmap(_subsetmap),
+    data(_data),
+    jobids(_jobids),
+    container(_container),
+    MatrixNrLookup(_MatrixNrLookup)
+  {}
+  template <typename MapKey>
+  void operator()(MapKey &) {
+    Summator<MapType, MapKey> sum_value(
+        subsetmap, data, jobids, container, MatrixNrLookup
+        );
+    double value = sum_value();
+    LOG(0, "STATUS: Resulting " << MPQCDataNames::printName<MapKey>() << " is " << value << ".");
+  }
+
+private:
+  //!> 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;
+  //!> container with all IndexSet's
+  const IndexSetContainer::Container_t &container;
+  //!> lookup map from job ids to ordering in above vectors
+  std::map< JobId_t, size_t > MatrixNrLookup;
+};
 
 /** Print MPQCData from received results.
@@ -276 +315 @@
   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();
-  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 << ".");
-//  }
+  {
+    /// convert all MPQCData to MPQCDataMap_t
+
+    // energy_t
+    std::vector<MPQCDataEnergyMap_t> MPQCData_Energy_fused;
+    MPQCData_Energy_fused.reserve(fragmentData.size());
+    for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+        dataiter != fragmentData.end(); ++dataiter) {
+      const MPQCData &extractedData = *dataiter;
+      LOG(2, "DEBUG: Current extracted Data is " << extractedData << ".");
+      MPQCDataEnergyMap_t instance;
+      boost::fusion::at_key<MPQCDataFused::energy_total>(instance) = extractedData.energies.total;
+      boost::fusion::at_key<MPQCDataFused::energy_nuclear_repulsion>(instance) = extractedData.energies.nuclear_repulsion;
+      boost::fusion::at_key<MPQCDataFused::energy_electron_repulsion>(instance) = extractedData.energies.electron_repulsion;
+      boost::fusion::at_key<MPQCDataFused::energy_correlation>(instance) = extractedData.energies.correlation;
+      boost::fusion::at_key<MPQCDataFused::energy_overlap>(instance) = extractedData.energies.overlap;
+      boost::fusion::at_key<MPQCDataFused::energy_kinetic>(instance) = extractedData.energies.kinetic;
+      boost::fusion::at_key<MPQCDataFused::energy_hcore>(instance) = extractedData.energies.hcore;
+  //    boost::fusion::at_key<MPQCDataFused::energy_eigenvalues>(instance) = extractedData.energies.eigenvalues;
+      MPQCData_Energy_fused.push_back(instance);
+    }
+
+    // forces
+    std::vector<MPQCDataForceMap_t> MPQCData_Force_fused;
+    MPQCData_Force_fused.reserve(fragmentData.size());
+    for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+        dataiter != fragmentData.end(); ++dataiter) {
+      const MPQCData &extractedData = *dataiter;
+      LOG(2, "DEBUG: Current extracted Data is " << extractedData << ".");
+      MPQCDataForceMap_t instance;
+      boost::fusion::at_key<MPQCDataFused::forces>(instance) = extractedData.forces;
+      MPQCData_Force_fused.push_back(instance);
+    }
+
+    // times
+    std::vector<MPQCDataTimeMap_t> MPQCData_Time_fused;
+    MPQCData_Time_fused.reserve(fragmentData.size());
+    for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+        dataiter != fragmentData.end(); ++dataiter) {
+      const MPQCData &extractedData = *dataiter;
+      LOG(2, "DEBUG: Current extracted Data is " << extractedData << ".");
+      MPQCDataTimeMap_t instance;
+      boost::fusion::at_key<MPQCDataFused::times_walltime>(instance) = extractedData.times.walltime;
+      boost::fusion::at_key<MPQCDataFused::times_cputime>(instance) = extractedData.times.cputime;
+      boost::fusion::at_key<MPQCDataFused::times_flops>(instance) = extractedData.times.flops;
+      MPQCData_Time_fused.push_back(instance);
+    }
+
+    // create a vector of all 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::operator->, _1)));
+
+    // sum up and print energies
+    boost::mpl::for_each<MPQCDataEnergyVector_t>(
+        printSum<MPQCDataEnergyMap_t>(
+            subsetmap,
+            MPQCData_Energy_fused,
+            jobids,
+            container->getContainer(),
+            MatrixNrLookup)
+        );
+    // TODO: Histogram still needs cstor taking just vector<double>
+
+
+    // TODO: We need to put forces into specific class and implement operators
+//    // sum up and print forces
+//    boost::mpl::for_each<MPQCDataForceVector_t>(
+//        printSum<MPQCDataForceMap_t>(
+//            subsetmap,
+//            MPQCData_Force_fused,
+//            jobids,
+//            container->getContainer(),
+//            MatrixNrLookup)
+//        );
+
+    // TODO: Times should just be summed not orthogonalized
+//    // sum up and print times
+//    boost::mpl::for_each<MPQCDataTimeVector_t>(
+//        printSum<MPQCDataTimeMap_t>(
+//            subsetmap,
+//            MPQCData_Time_fused,
+//            jobids,
+//            container->getContainer(),
+//            MatrixNrLookup)
+//        );
+  }
 
   // combine all found data