Changeset 0398bd for src/Actions/FragmentationAction

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:

995e2f

Parents:

302345

git-author:

Frederik Heber <heber@…> (08/27/12 12:31:31)

git-committer:

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

Message:

Moved ConvertDataTo and ..SumUpPerLevel into distinct header files.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (3 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -59 +59 @@
 #include "Fragmentation/KeySet.hpp"
 #include "Fragmentation/KeySetsContainer.hpp"
-#include "Fragmentation/Summation/AllLevelOrthogonalSummator.hpp"
-#include "Fragmentation/Summation/AllLevelSummator.hpp"
+#include "Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp"
+#include "Fragmentation/Summation/SumUpPerLevel.hpp"
 #include "Fragmentation/Summation/OrthogonalFullSummator.hpp"
 #include "Fragmentation/Summation/OrthogonalSummation.hpp"
@@ -308 +308 @@
   return true;
 }
-
-template <typename source, typename dest>
-void convertDataTo(
-    const std::vector<source> &fragmentData,
-    std::vector<dest> &MPQCData_fused)
-{
-  MPQCData_fused.clear();
-}
-
-template <>
-void convertDataTo<MPQCData, MPQCDataEnergyMap_t>(
-    const std::vector<MPQCData> &fragmentData,
-    std::vector<MPQCDataEnergyMap_t> &MPQCData_Energy_fused)
-{
-  // energy_t
-  MPQCData_Energy_fused.clear();
-  MPQCData_Energy_fused.reserve(fragmentData.size());
-  for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
-      dataiter != fragmentData.end(); ++dataiter) {
-    const MPQCData &extractedData = *dataiter;
-    LOG(4, "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_coulomb>(instance) = extractedData.energies.electron_coulomb;
-    boost::fusion::at_key<MPQCDataFused::energy_electron_exchange>(instance) = extractedData.energies.electron_exchange;
-    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);
-  }
-}
-
-template <>
-void convertDataTo<VMGData, VMGDataMap_t>(
-    const std::vector<VMGData> &longrangeData,
-    std::vector<VMGDataMap_t> &VMGData_fused)
-{
-  // energy_t
-  VMGData_fused.clear();
-  VMGData_fused.reserve(longrangeData.size());
-  for(std::vector<VMGData>::const_iterator dataiter = longrangeData.begin();
-      dataiter != longrangeData.end(); ++dataiter) {
-    const VMGData &extractedData = *dataiter;
-    LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
-    VMGDataMap_t instance;
-    boost::fusion::at_key<VMGDataFused::sampled_potential>(instance) = extractedData.sampled_potential;
-    boost::fusion::at_key<VMGDataFused::energy_potential>(instance) = extractedData.sampled_potential.integral();
-    boost::fusion::at_key<VMGDataFused::energy_long>(instance) = extractedData.e_long;
-    VMGData_fused.push_back(instance);
-  }
-}
-
-void convertMPQCDatatoForceMap(
-    const std::vector<MPQCData> &fragmentData,
-    const KeySetsContainer &ForceKeySet,
-    std::vector<MPQCDataForceMap_t> &MPQCData_Force_fused)
-{
-  // forces
-  ASSERT( ForceKeySet.KeySets.size() == fragmentData.size(),
-      "FragmentationAutomationAction::performCall() - indices and fragmentData differ in size.");
-  MPQCData_Force_fused.clear();
-  MPQCData_Force_fused.reserve(fragmentData.size());
-  std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
-  KeySetsContainer::ArrayOfIntVectors::const_iterator arrayiter = ForceKeySet.KeySets.begin();
-  for(;dataiter != fragmentData.end(); ++dataiter, ++arrayiter) {
-    const MPQCData &extractedData = *dataiter;
-    LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
-    MPQCDataForceMap_t instance;
-    // must convert int to index_t
-    IndexedVectors::indices_t indices(arrayiter->begin(), arrayiter->end());
-    boost::fusion::at_key<MPQCDataFused::forces>(instance) =
-        IndexedVectors(indices, extractedData.forces);
-    MPQCData_Force_fused.push_back(instance);
-  }
-}
-
-template <>
-void convertDataTo<MPQCData, MPQCDataGridMap_t>(
-    const std::vector<MPQCData> &fragmentData,
-    std::vector<MPQCDataGridMap_t> &MPQCData_Grid_fused)
-{
-  // sampled_grid
-  MPQCData_Grid_fused.clear();
-  MPQCData_Grid_fused.reserve(fragmentData.size());
-  for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
-      dataiter != fragmentData.end(); ++dataiter) {
-    const MPQCData &extractedData = *dataiter;
-    LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
-    MPQCDataGridMap_t instance;
-    boost::fusion::at_key<MPQCDataFused::sampled_grid>(instance) = extractedData.sampled_grid;
-    MPQCData_Grid_fused.push_back(instance);
-  }
-}
-
-template <>
-void convertDataTo<MPQCData, MPQCDataFragmentMap_t>(
-    const std::vector<MPQCData> &fragmentData,
-    std::vector<MPQCDataFragmentMap_t> &MPQCData_Fragment_fused)
-{
-  // fragment
-  MPQCData_Fragment_fused.clear();
-  MPQCData_Fragment_fused.reserve(fragmentData.size());
-  for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
-      dataiter != fragmentData.end(); ++dataiter) {
-    const MPQCData &extractedData = *dataiter;
-    LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
-    MPQCDataFragmentMap_t instance;
-    boost::fusion::at_key<MPQCDataFused::fragment>(instance) =
-        Fragment(extractedData.positions, extractedData.charges);
-    MPQCData_Fragment_fused.push_back(instance);
-  }
-}
-
-template <>
-void convertDataTo<MPQCData, MPQCDataTimeMap_t>(
-    const std::vector<MPQCData> &fragmentData,
-    std::vector<MPQCDataTimeMap_t> &MPQCData_Time_fused)
-{
-  // times
-  MPQCData_Time_fused.clear();
-  MPQCData_Time_fused.reserve(fragmentData.size());
-  for(std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
-      dataiter != fragmentData.end(); ++dataiter) {
-    const MPQCData &extractedData = *dataiter;
-    LOG(4, "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);
-  }
-}
-
-template <typename TypeMap, typename TypeVector>
-std::vector<TypeMap> SumUpPerLevel(
-    const std::vector<MPQCData> &fragmentData,
-    const std::vector<JobId_t> &jobids,
-    std::map< JobId_t, size_t > &MatrixNrLookup,
-    const IndexSetContainer::ptr &container,
-    SubsetMap::ptr &subsetmap
-    )
-{
-  // place data into boost::fusion::map instance
-  std::vector<TypeMap> MPQCData_fused;
-  convertDataTo<MPQCData, TypeMap>(fragmentData, MPQCData_fused);
-  // instantiate summator
-  std::vector<TypeMap> Result_fused(subsetmap->getMaximumSubsetLevel());
-  AllLevelSummator<TypeMap> Summer(
-              subsetmap,
-              MPQCData_fused,
-              jobids,
-              container->getContainer(),
-              MatrixNrLookup,
-              Result_fused);
-  // sum up for each type key in TypeVector
-  boost::mpl::for_each<TypeVector>(boost::ref(Summer));
-  return Result_fused;
-}
-
-template <typename TypeMap, typename TypeVector>
-std::vector<TypeMap> OrthogonalSumUpPerLevel(
-    const std::vector<MPQCData> &fragmentData,
-    const std::vector<JobId_t> &jobids,
-    std::map< JobId_t, size_t > &MatrixNrLookup,
-    const IndexSetContainer::ptr &container,
-    SubsetMap::ptr &subsetmap
-    )
-{
-  // place data into boost::fusion::map instance
-  std::vector<TypeMap> MPQCData_fused;
-  convertDataTo<MPQCData, TypeMap>(fragmentData, MPQCData_fused);
-  // instantiate summator
-  std::vector<TypeMap> Result_fused(subsetmap->getMaximumSubsetLevel());
-  AllLevelOrthogonalSummator<TypeMap> Summer(
-              subsetmap,
-              MPQCData_fused,
-              jobids,
-              container->getContainer(),
-              MatrixNrLookup,
-              Result_fused);
-  // sum up for each type key in TypeVector
-  boost::mpl::for_each<TypeVector>(boost::ref(Summer));
-  return Result_fused;
-}
-
 /** Print MPQCData from received results.
  *
@@ -552 +364 @@
   return true;
 }
-
 
 /** Print MPQCData from received results.