Changeset b6b21a for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

May 1, 2013, 7:53:26 AM (13 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:

10f0cb

Parents:

6ff62c

git-author:

Frederik Heber <heber@…> (03/27/13 12:07:15)

git-committer:

Frederik Heber <heber@…> (05/01/13 07:53:26)

Message:

Added option DoPrintDebug to FragmentationAutomationAction.

• this controls whether VTK debug grid are printed to file or not and also whether DebugJobs are used.

File:

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

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -163 +163 @@
         near_field_cells,
         interpolation_degree,
-        params.DoValenceOnly.get() ? MPQCData::DoSampleValenceOnly : MPQCData::DontSampleValenceOnly))
+        params.DoValenceOnly.get() ? MPQCData::DoSampleValenceOnly : MPQCData::DontSampleValenceOnly,
+        params.DoPrintDebug.get()))
       // can't use the summed up fragment due to saturation hydrogens
 //      summedChargeDensity.getFragment(),
@@ -178 +179 @@
   }
 
-  std::map<JobId_t, std::string> debugData;
-  {
-    if (!full_sample.empty()) {
-      // create debug jobs for each level to print the summed-up potential to vtk files
-      VMGDebugGridFragmentController debugcontroller(io_service);
-      debugcontroller.setHost(params.host.get());
-      debugcontroller.setPort(params.port.get());
-      debugcontroller.requestIds(full_sample.size());
-      if (!debugcontroller.createDebugJobs(full_sample))
-        return Action::failure;
-      debugcontroller.waitforResults(full_sample.size());
-      debugcontroller.getResults(debugData);
-      Exitflag += debugcontroller.getExitflag();
+  if (params.DoPrintDebug.get()) {
+    std::map<JobId_t, std::string> debugData;
+    {
+      if (!full_sample.empty()) {
+        // create debug jobs for each level to print the summed-up potential to vtk files
+        VMGDebugGridFragmentController debugcontroller(io_service);
+        debugcontroller.setHost(params.host.get());
+        debugcontroller.setPort(params.port.get());
+        debugcontroller.requestIds(full_sample.size());
+        if (!debugcontroller.createDebugJobs(full_sample))
+          return Action::failure;
+        debugcontroller.waitforResults(full_sample.size());
+        debugcontroller.getResults(debugData);
+        Exitflag += debugcontroller.getExitflag();
+      }
     }
   }