Changeset e13990b for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 12, 2012, 4:04:54 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:

286a967

Parents:

7d92f1

git-author:

Frederik Heber <heber@…> (07/30/12 08:10:24)

git-committer:

Frederik Heber <heber@…> (11/12/12 16:04:54)

Message:

FragmentationAutomationAction now also sums up the forces from each fragment.

File:

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

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -52 +52 @@
 #include "Fragmentation/Fragmentation.hpp"
 #include "Fragmentation/SetValues/Histogram.hpp"
+#include "Fragmentation/SetValues/IndexedVectors.hpp"
 #include "Fragmentation/HydrogenSaturation_enum.hpp"
 #include "Fragmentation/KeySet.hpp"
@@ -279 +280 @@
   SubsetMap::ptr subsetmap(new SubsetMap(*container));
 
+  /// convert all MPQCData to MPQCDataMap_t
   {
-    /// convert all MPQCData to MPQCDataMap_t
-
     // energy_t
     std::vector<MPQCDataEnergyMap_t> MPQCData_Energy_fused;
@@ -303 +303 @@
 
     // forces
+    const IndexSetContainer::Container_t &indices = container->getContainer();
+    ASSERT( indices.size() == fragmentData.size(),
+        "FragmentationAutomationAction::performCall() - indices and fragmentData differ in size.");
     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) {
+    std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+    IndexSetContainer::Container_t::const_iterator indexiter = indices.begin();
+    for(;dataiter != fragmentData.end(); ++dataiter, ++indexiter) {
       const MPQCData &extractedData = *dataiter;
       LOG(2, "DEBUG: Current extracted Data is " << extractedData << ".");
       MPQCDataForceMap_t instance;
-      boost::fusion::at_key<MPQCDataFused::forces>(instance) = extractedData.forces;
+      boost::fusion::at_key<MPQCDataFused::forces>(instance) =
+          IndexedVectors(**indexiter, extractedData.forces);
       MPQCData_Force_fused.push_back(instance);
     }
@@ -344 +349 @@
         );
 
-    // 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)
-//        );
+    // 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