Changeset 44fce5 for src/Parser/unittests/ParserMpqcUnitTest.cpp

Timestamp:

Feb 7, 2011, 10:43:41 AM (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:

963321a

Parents:

61d69a4

git-author:

Frederik Heber <heber@…> (02/04/11 12:43:30)

git-committer:

Frederik Heber <heber@…> (02/07/11 10:43:41)

Message:

Extended MpqcParser_Parameters, can set and get all values.

• new test case in ParserMpqcUnitTest: ParameterSetterTest.

File:

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

src/Parser/unittests/ParserMpqcUnitTest.cpp

@@ -177 +177 @@
 void ParserMpqcUnitTest::ParameterTypeTest() {
   // check types in boost::any map
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::HessianParam].type() == typeid(bool));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::HessianParam].type() != typeid(int));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::hessianParam].type() == typeid(bool));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::hessianParam].type() != typeid(int));
   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::savestateParam].type() == typeid(bool));
   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::do_gradientParam].type() == typeid(bool));
@@ -193 +193 @@
 void ParserMpqcUnitTest::ParameterDefaultTest() {
   // check default values
-  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::HessianParam) == "no");
-  CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters::HessianParam));
+  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "no");
+  CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters::hessianParam));
   CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::savestateParam) == "no");
   CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters::savestateParam));
@@ -217 +217 @@
   //CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast);
 
+}
+
+void ParserMpqcUnitTest::ParameterSetterTest() {
+  // test a string
+  {
+    std::stringstream setvalue("theory = CLHF");
+    setvalue >> mpqc->params;
+//    std::cout << "integration method is "
+//        << mpqc->params.getString(MpqcParser_Parameters::theoryParam) << std::endl;
+    CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::theoryParam) == "CLHF");
+  }
+  // test a bool
+  {
+    std::stringstream setvalue("Hessian = yes");
+    setvalue >> mpqc->params;
+//    std::cout << "Hessian is "
+//        << mpqc->params.getString(MpqcParser_Parameters::hessianParam) << std::endl;
+    CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "yes");
+  }
+  // test int
+  {
+    std::stringstream setvalue("maxiter = 500");
+    setvalue >> mpqc->params;
+//    std::cout << "maxiter is "
+//        << mpqc->params.getString(MpqcParser_Parameters::maxiterParam) << std::endl;
+    CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::maxiterParam) == 500);
+  }
+  // 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::stringstream setvalue("hessian = no");
+    setvalue >> mpqc->params;
+//    std::cout << "Hessian is still "
+//        << mpqc->params.getString(MpqcParser_Parameters::hessianParam) << std::endl;
+    CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "yes");
+  }
 }