Changeset c37c20 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 15, 2012, 2:52:20 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:

a1fcc6

Parents:

80959a1

git-author:

Frederik Heber <heber@…> (07/30/12 08:57:33)

git-committer:

Frederik Heber <heber@…> (11/15/12 14:52:20)

Message:

Added SamplingGrid summation to FragmentationAutomationAction.

• added sampled_grid as key to boost::fusion::map.

File:

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

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -352 +352 @@
     }
 
+    // sampled_grid
+    std::vector<MPQCDataGridMap_t> MPQCData_Grid_fused;
+    MPQCData_Grid_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 << ".");
+      MPQCDataGridMap_t instance;
+      boost::fusion::at_key<MPQCDataFused::sampled_grid>(instance) = extractedData.sampled_grid;
+      MPQCData_Grid_fused.push_back(instance);
+    }
+
     // times
     std::vector<MPQCDataTimeMap_t> MPQCData_Time_fused;
@@ -387 +399 @@
             subsetmap,
             MPQCData_Force_fused,
+            jobids,
+            container->getContainer(),
+            MatrixNrLookup)
+        );
+
+    // sum up and print grids
+    boost::mpl::for_each<MPQCDataGridVector_t>(
+        printSum<MPQCDataGridMap_t>(
+            subsetmap,
+            MPQCData_Grid_fused,
             jobids,
             container->getContainer(),