Changeset 26b4d62 for src/Actions/FragmentationAction

Timestamp:

Jun 27, 2014, 9:32:03 PM (11 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:

c73e35

Parents:

0b6b77

git-author:

Frederik Heber <heber@…> (06/19/14 13:56:27)

git-committer:

Frederik Heber <heber@…> (06/27/14 21:32:03)

Message:

All Actions now give correct failure status via STATUS() macro.

Location:

src/Actions/FragmentationAction

Files:

• AnalyseFragmentationResultsAction.cpp (modified) (2 diffs)
• ClearFragmentationResultsAction.cpp (modified) (1 diff)
• FragmentationAction.cpp (modified) (2 diffs)
• FragmentationAutomationAction.cpp (modified) (5 diffs)
• ParseFragmentJobsAction.cpp (modified) (2 diffs)
• StoreSaturatedFragmentAction.cpp (modified) (1 diff)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -525 +525 @@
 
   if (keysets.KeySets.empty()) {
-    ELOG(2, "There are no results in the container.");
+    STATUS("There are no results in the container.");
     return Action::failure;
   }
@@ -613 +613 @@
   if (DoLongrange) {
     if ( World::getInstance().getAllAtoms().size() == 0) {
-      ELOG(1, "Please load the full molecule intostd::map<JobId_t, VMGData> longrangeData the world before starting this action.");
+      STATUS("Please load the full molecule intostd::map<JobId_t, VMGData> longrangeData the world before starting this action.");
       return Action::failure;
     }

src/Actions/FragmentationAction/ClearFragmentationResultsAction.cpp

@@ -56 +56 @@
     LOG(1, "STATUS: Fragmentation results cleared.");
     return Action::success;
-  } else
+  } else {
+    STATUS("Failed to clear fragmentation results.");
     return Action::failure;
+  }
 }
 

src/Actions/FragmentationAction/FragmentationAction.cpp

@@ -89 +89 @@
   // check for selected atoms
   if (world.beginAtomSelection() == world.endAtomSelection()) {
-    ELOG(1, "There are no atoms selected for fragmentation.");
+    STATUS("There are no atoms selected for fragmentation.");
     return Action::failure;
   }
@@ -279 +279 @@
       exporter();
 #else
-      ELOG(1, "No output file types specified and JobMarket support is not compiled in.");
+      STATUS("No output file types specified and JobMarket support is not compiled in.");
       return Action::failure;
 #endif

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -152 +152 @@
   if (params.DoLongrange.get()) {
   if ( World::getInstance().getAllAtoms().size() == 0) {
-    ELOG(1, "Please load the full molecule into the world before starting this action.");
+    STATUS("Please load the full molecule into the world before starting this action.");
     return Action::failure;
   }
@@ -196 +196 @@
         params.DoValenceOnly.get() ? MPQCData::DoSampleValenceOnly : MPQCData::DontSampleValenceOnly,
         params.DoPrintDebug.get(),
-        OpenBoundaryConditions))
+        OpenBoundaryConditions)) {
+      STATUS("Could not create long-range jobs for electronic charge distribution.");
       return Action::failure;
+    }
 
     // Phase Six a: calculate result
@@ -222 +224 @@
           params.DoValenceOnly.get() ? MPQCData::DoSampleValenceOnly : MPQCData::DontSampleValenceOnly,
           params.DoPrintDebug.get(),
-          OpenBoundaryConditions))
+          OpenBoundaryConditions)) {
+        STATUS("Could not create long-range jobs for nuclei charge distribution.");
         return Action::failure;
+      }
 
       // Phase Six b: calculate result
@@ -255 +259 @@
         debugcontroller.setPort(params.port.get());
         debugcontroller.requestIds(full_sample.size());
-        if (!debugcontroller.createDebugJobs(full_sample, OpenBoundaryConditions))
+        if (!debugcontroller.createDebugJobs(full_sample, OpenBoundaryConditions)) {
+          STATUS("Could not create debug jobs.");
           return Action::failure;
+        }
         debugcontroller.waitforResults(full_sample.size());
         debugcontroller.getResults(debugData);
@@ -286 +292 @@
   }
 
+  if (Exitflag != 0)
+    STATUS("Controller has returned failure.");
   return (Exitflag == 0) ? Action::success : Action::failure;
 }

src/Actions/FragmentationAction/ParseFragmentJobsAction.cpp

@@ -53 +53 @@
   // check for present jobs
   if (params.jobfiles.get().empty()) {
-    ELOG(2, "Given vector of jobfiles is empty!");
+    STATUS("Given vector of jobfiles is empty!");
     return Action::failure;
   }
@@ -60 +60 @@
   if(!FragmentJobQueue::getInstance().addJobsFromFiles(
       params.jobfiles.get(),
-      params.level.get()))
+      params.level.get())) {
+    STATUS("Could not parse all given jobs files.");
     return Action::failure;
+  }
   size_t FragmentCounter = FragmentJobQueue::getInstance().size();
   LOG(1, "STATUS: I parsed " << FragmentCounter << " fragment files.");

src/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp

@@ -60 +60 @@
   // check for selected atoms
   if (world.beginAtomSelection() == world.endAtomSelection()) {
-    ELOG(1, "There are not atoms selected for storing.");
+    STATUS("There are not atoms selected for storing.");
     return Action::failure;
   }