Changeset ce70d25 for src/Actions

Timestamp:

Sep 9, 2016, 8:21:34 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, 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, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

27e6a7

Parents:

945797

git-author:

Frederik Heber <heber@…> (09/01/16 20:30:45)

git-committer:

Frederik Heber <heber@…> (09/09/16 08:21:34)

Message:

Added some asserts and checks in context of SaturatedFragment and appendToHomologies().

• appendToHomologies() now gives boolean return value which results in failure or success of the action, namely all asserts are now ifs (because if we mark the regression tests as XFAIL then debug and release must fail).
• TESTFIX: Marked all AnalyseFragmentationResults regression test as XFAIL for the moment.

File:

• src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (14 diffs)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -288 +288 @@
 #endif
 
-void appendToHomologies(
+bool appendToHomologies(
     const FragmentationShortRangeResults &shortrangeresults,
 #if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
@@ -317 +317 @@
     LOG(2, "DEBUG: Created graph " << graph << ".");
     const IndexSet::ptr &index = *iter;
+    if (!(**forceiter).contains(**iter)) {
+      // this caught an error with faulty KeySetsContainer::insert().
+      // indexset and forceindexset need to be in same order and differ
+      // only in forceindexset contains extra indices for saturation hydrogens
+      ELOG(1, "appendToHomologies() - force index set " << (**forceiter)
+          << " does not contain index set " << (**iter) << ".");
+      return false;
+    }
 
     /// we fill the value structure
@@ -324 +332 @@
     std::map<IndexSet::ptr, std::pair< MPQCDataFragmentMap_t, MPQCDataFragmentMap_t> >::const_iterator fragmentiter
         = shortrangeresults.Result_perIndexSet_Fragment.find(index);
-    ASSERT( fragmentiter != shortrangeresults.Result_perIndexSet_Fragment.end(),
-        "appendToHomologyFile() - cannot find index "+toString(*index)
-        +" in FragmentResults.");
+    if (fragmentiter == shortrangeresults.Result_perIndexSet_Fragment.end()) {
+      ELOG(1, "appendToHomologyFile() - cannot find index " << (*index)
+          << " in FragmentResults.");
+      return false;
+    }
     value.fragment = boost::fusion::at_key<MPQCDataFused::fragment>(fragmentiter->second.first);
 
@@ -332 +342 @@
     std::map<IndexSet::ptr, std::pair< MPQCDataEnergyMap_t, MPQCDataEnergyMap_t> >::const_iterator energyiter
         = shortrangeresults.Result_perIndexSet_Energy.find(index);
-    ASSERT( energyiter != shortrangeresults.Result_perIndexSet_Energy.end(),
-        "appendToHomologyFile() - cannot find index "+toString(*index)
-        +" in FragmentResults.");
+    if (energyiter == shortrangeresults.Result_perIndexSet_Energy.end()) {
+      ELOG(1, "appendToHomologyFile() - cannot find index " << (*index)
+          << " in FragmentResults.");
+      return false;
+    }
     value.energy = boost::fusion::at_key<MPQCDataFused::energy_total>(energyiter->second.second); // contributions
 
@@ -343 +355 @@
       std::map<IndexSet::ptr, std::pair< MPQCDataGridMap_t, MPQCDataGridMap_t> >::const_iterator chargeiter
           = longrangeresults.Result_perIndexSet_Grid.find(index);
-      ASSERT( chargeiter != longrangeresults.Result_perIndexSet_Grid.end(),
-          "appendToHomologyFile() - cannot find index "+toString(*index)
-          +" in FragmentResults.");
+      if (chargeiter == longrangeresults.Result_perIndexSet_Grid.end()) {
+        ELOG(1, "appendToHomologyFile() - cannot find index " << (*index)
+            << " in FragmentResults.");
+        return false;
+      }
       value.charge_distribution = boost::fusion::at_key<MPQCDataFused::sampled_grid>(chargeiter->second.second); // contributions
 
@@ -351 +365 @@
       std::map<IndexSet::ptr, std::pair< VMGDataGridMap_t, VMGDataGridMap_t> >::const_iterator potentialiter
           = longrangeresults.Result_perIndexSet_LongRange_Grid.find(index);
-      ASSERT( potentialiter != longrangeresults.Result_perIndexSet_LongRange_Grid.end(),
-          "appendToHomologyFile() - cannot find index "+toString(*index)
-          +" in FragmentResults.");
+      if (potentialiter == longrangeresults.Result_perIndexSet_LongRange_Grid.end()) {
+        ELOG(1, "appendToHomologyFile() - cannot find index " << (*index)
+            << " in FragmentResults.");
+        return false;
+      }
       // add e+n potentials
       value.potential_distribution =
@@ -369 +385 @@
 //        *iter -= offset;
 #else
-      ELOG(1, "Long-range information in homology desired but long-range analysis capability not compiled in.");
+      ELOG(2, "Long-range information in homology desired but long-range analysis capability not compiled in.");
 #endif
     }
@@ -404 +420 @@
     }
   }
+
+  return true;
 }
 
@@ -561 +579 @@
 
 ActionState::ptr FragmentationAnalyseFragmentationResultsAction::performCall() {
+  bool status=true;
 
   /// if file is given, parse from file into ResultsContainer
@@ -575 +594 @@
     } else {
       ELOG(1, "Given file" << resultsfile.string() << " does not exist.");
+      STATUS("AnalyseFragmentResultsAction failed: missing results file.");
+      return Action::failure;
     }
   }
@@ -715 +736 @@
 
     // append all keysets to homology file
-    appendToHomologies(shortrangeresults, longrangeresults, params.DoStoreGrids.get());
+    status = appendToHomologies(shortrangeresults, longrangeresults, params.DoStoreGrids.get());
   } else {
     // append all keysets to homology file with short-range info only (without grids)
@@ -721 +742 @@
     FragmentationLongRangeResults longrangeresults(
         shortrangedata, longrangeData, keysets, forcekeysets);
-    appendToHomologies(shortrangeresults, longrangeresults, false);
+    status = appendToHomologies(shortrangeresults, longrangeresults, false);
   }
 #else
@@ -729 +750 @@
 
   // append all keysets to homology file with short-range info only (without grids)
-  appendToHomologies(shortrangeresults, false);
+  status = appendToHomologies(shortrangeresults, false);
 #endif
 
@@ -735 +756 @@
 //  container.clear();
 
-  return Action::success;
+  if (status)
+    return Action::success;
+  else {
+    STATUS("AnalyseFragmentResultsAction failed: invalid results, failed to append to homologies.");
+    return Action::failure;
+  }
 }