Changeset 311da7b for src/Parser/unittests/ParserMpqcUnitTest.cpp

Timestamp:

Feb 10, 2011, 6:58:48 PM (14 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:

b6b3b2

Parents:

4cbca0

git-author:

Frederik Heber <heber@…> (02/10/11 18:36:56)

git-committer:

Frederik Heber <heber@…> (02/10/11 18:58:48)

Message:

FIX: Changed MpqcParser.

• some ASSERTs were missing and showed up failure in parsings.
• in MpqcSection keywords molecule and basis are now ignored.
• BUGFIX: due to missing whitespacefilter most of the keys were actually not really parsed which lead to strange "A'" and ""A'"" behavior, because in unit test key was without whitespace, hence recognized (and there we switch theories from CLHF parsed file only), whereas in regression test key was not recognized.
• TESTFIX: ParserMpqcUnitTest - now checks whether MpqcParser_Parameters:: getInt() throws and also if ::operator>> throws in case of debugging.

File:

• src/Parser/unittests/ParserMpqcUnitTest.cpp (modified) (3 diffs)

src/Parser/unittests/ParserMpqcUnitTest.cpp

@@ -31 +31 @@
 #include "periodentafel.hpp"
 #include "Descriptors/AtomTypeDescriptor.hpp"
+#include "CodePatterns/Assert.hpp"
 
 #ifdef HAVE_TESTRUNNER
@@ -214 +215 @@
 
   // check throw, for the moment aren't, are caught in getInt()
-  //CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::integrationParam), boost::bad_any_cast);
-  //CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast);
+  CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::integrationParam), boost::bad_any_cast);
+  CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast);
 
 }
@@ -245 +246 @@
   }
   // test whether unknown key fails
-  std::cout << "The following CRITICAL warning is desired and does not indicate a failure of the test." << std::endl;
+  std::cout << "The following Assertion warning is desired and does not indicate a failure of the test." << std::endl;
   {
     std::stringstream setvalue("hessian = no");
+#ifndef NDEBUG
+    ASSERT_DO(Assert::Throw);
+    CPPUNIT_ASSERT_THROW(setvalue >> mpqc->params, Assert::AssertionFailure);
+#else
     setvalue >> mpqc->params;
+#endif
 //    std::cout << "Hessian is still "
 //        << mpqc->params.getString(MpqcParser_Parameters::hessianParam) << std::endl;