Changeset afbbfeb

Timestamp:

Mar 5, 2014, 7:47:43 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:

5a2d98

Parents:

cb32aa

git-author:

Frederik Heber <heber@…> (03/05/14 19:46:05)

git-committer:

Frederik Heber <heber@…> (03/05/14 19:47:43)

Message:

FIX: Some python commands with default values threw asserts.

• converted ASSERTs into returning Action::failure in
  • DipoleAngularCorrelationAction
  • CenterOnEdgeAction
• modified some default values for
  • AddEmptyBoundary
  • AtomChangeElementAction
  • RotateToPrincipalAxisSystem

Files:

• src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) (1 diff)
• src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) (1 diff)
• tests/Python/AllActions/options.dat (modified) (3 diffs)

src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp

@@ -82 +82 @@
   World::getInstance().selectAllAtoms(AtomsByMoleculeSelection());
   std::vector<atom *> atoms = World::getInstance().getSelectedAtoms();
-  ASSERT(!atoms.empty(),
-      "AnalysisDipoleAngularCorrelationAction::performCall() - "
-      +toString(DipoleFormula)+" selects no atoms.");
+  if (atoms.empty()) {
+    ELOG(2, "Formula "+toString(DipoleFormula)+" selects no atoms.");
+    return Action::failure;
+  }
   range<size_t> timesteps = getMaximumTrajectoryBounds(atoms);
   ASSERT(params.timestepzero.get() < timesteps.first,

src/Actions/WorldAction/CenterOnEdgeAction.cpp

@@ -79 +79 @@
 
   // get maximum and minimum
-  ASSERT(AllAtoms.size() > 0, "For CenteronEdge atoms must be present.");
+  if (AllAtoms.empty()) {
+    ELOG(2, "For WorldCenterOnEdgeAction atoms must be present.");
+    return Action::failure;
+  }
   std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
   Min = (*AtomRunner)->getPosition();

tests/Python/AllActions/options.dat

@@ -2 +2 @@
 actionname      "help"
 add-atom        "1"
-add-empty-boundary      ""
+add-empty-boundary      "5,5,5"
 Alignment-Axis  "0,0,1"
 angle-x "0."
@@ -40 +40 @@
 change-bond-angle       "100."
 change-box      "10 0 0 10 0 10"
-change-element  "H"
+change-element  "1"
 change-molname  "water"
 convex-file     "convexfile"
@@ -155 +155 @@
 rotate-around-self      "360."
 rotate-around-self      "90."
-rotate-to-principal-axis-system ""
+rotate-to-principal-axis-system "0,0,1"
 save-adjacency  "test.adj"
 save-bonds      "test.bond"