Changeset 94d530f for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 21, 2012, 10:00:17 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:

849cd8

Parents:

635645

git-author:

Frederik Heber <heber@…> (08/08/12 12:35:31)

git-committer:

Frederik Heber <heber@…> (11/21/12 10:00:17)

Message:

Added template function SumUpPerLevel() that does now all the summation on one function.

File:

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

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -396 +396 @@
 }
 
+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;
+  convertMPQCDataTo<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.
  *
@@ -459 +485 @@
         "FragmentationAutomationAction::performCall() - ForceKeySet's KeySets and fragmentData differ in size.");
 
-    std::vector<MPQCDataEnergyMap_t> MPQCData_Energy_fused;
-    convertMPQCDataTo<MPQCDataEnergyMap_t>(fragmentData, MPQCData_Energy_fused);
+    std::vector<MPQCDataEnergyMap_t> Result_Energy_fused(
+        SumUpPerLevel<MPQCDataEnergyMap_t, MPQCDataEnergyVector_t>(
+            fragmentData, jobids, MatrixNrLookup, container, subsetmap));
+    std::vector<MPQCDataGridMap_t> Result_Grid_fused(
+      SumUpPerLevel<MPQCDataGridMap_t, MPQCDataGridVector_t>(
+          fragmentData, jobids, MatrixNrLookup, container, subsetmap));
+    std::vector<MPQCDataTimeMap_t> Result_Time_fused(
+      SumUpPerLevel<MPQCDataTimeMap_t, MPQCDataTimeVector_t>(
+          fragmentData, jobids, MatrixNrLookup, container, subsetmap));
+
+    // force has extra converter
     std::vector<MPQCDataForceMap_t> MPQCData_Force_fused;
     convertMPQCDatatoForceMap(fragmentData, ForceKeySet, MPQCData_Force_fused);
-    std::vector<MPQCDataGridMap_t> MPQCData_Grid_fused;
-    convertMPQCDataTo<MPQCDataGridMap_t>(fragmentData, MPQCData_Grid_fused);
-    std::vector<MPQCDataTimeMap_t> MPQCData_Time_fused;
-    convertMPQCDataTo<MPQCDataTimeMap_t>(fragmentData, MPQCData_Time_fused);
-
-    // create summation instances
-    std::vector<MPQCDataEnergyMap_t> Result_Energy_fused(subsetmap->getMaximumSubsetLevel());
-    AllLevelOrthogonalSummator<MPQCDataEnergyMap_t> energySummer(
-                subsetmap,
-                MPQCData_Energy_fused,
-                jobids,
-                container->getContainer(),
-                MatrixNrLookup,
-                Result_Energy_fused);
     std::vector<MPQCDataForceMap_t> Result_Force_fused(subsetmap->getMaximumSubsetLevel());
     AllLevelOrthogonalSummator<MPQCDataForceMap_t> forceSummer(
@@ -485 +506 @@
                 MatrixNrLookup,
                 Result_Force_fused);
-    std::vector<MPQCDataGridMap_t> Result_Grid_fused(subsetmap->getMaximumSubsetLevel());
-    AllLevelOrthogonalSummator<MPQCDataGridMap_t> gridSummer(
-                subsetmap,
-                MPQCData_Grid_fused,
-                jobids,
-                container->getContainer(),
-                MatrixNrLookup,
-                Result_Grid_fused);
-    std::vector<MPQCDataTimeMap_t> Result_Time_fused(subsetmap->getMaximumSubsetLevel());
-    AllLevelSummator<MPQCDataTimeMap_t> timeSummer(
-                subsetmap,
-                MPQCData_Time_fused,
-                jobids,
-                container->getContainer(),
-                MatrixNrLookup,
-                Result_Time_fused);
-
-    // sum up
-    boost::mpl::for_each<MPQCDataEnergyVector_t>(boost::ref(energySummer));
     boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(forceSummer));
-    boost::mpl::for_each<MPQCDataGridVector_t>(boost::ref(gridSummer));
-    boost::mpl::for_each<MPQCDataTimeVector_t>(boost::ref(timeSummer));
 
     // print tables (without eigenvalues, they go extra)