Changeset f758dd

Timestamp:

Oct 17, 2011, 4:56:37 PM (13 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:

7f570c

Parents:

154a45

git-author:

Frederik Heber <heber@…> (10/05/11 15:46:00)

git-committer:

Frederik Heber <heber@…> (10/17/11 16:56:37)

Message:

ParserPsi3UnitTest::ParameterSetterTest() is working.

File:

• src/Parser/unittests/ParserPsi3UnitTest.cpp (modified) (1 diff)

src/Parser/unittests/ParserPsi3UnitTest.cpp

@@ -176 +176 @@
 
 void ParserPsi3UnitTest::ParameterSetterTest() {
-//  // test a string
-//  {
-//    std::stringstream setvalue("theory = CLHF");
-//    setvalue >> parser->getParams();
-////    std::cout << "integration method is "
-////        << params->getString(Psi3Parser_Parameters::theoryParam) << std::endl;
-//    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::theoryParam) == std::string("CLHF"));
-//  }
-//  // test a bool
-//  {
-//    std::stringstream setvalue("Hessian = yes");
-//    setvalue >> parser->getParams();
-////    std::cout << "Hessian is "
-////        << params->getString(Psi3Parser_Parameters::hessianParam) << std::endl;
-//    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::hessianParam) == std::string("yes"));
-//  }
-//  // test int
-//  {
-//    std::stringstream setvalue("maxiter = 500");
-//    setvalue >> parser->getParams();
-////    std::cout << "maxiter is "
-////        << params->getString(Psi3Parser_Parameters::maxiterParam) << std::endl;
-//    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::maxiterParam) == std::string("500"));
-//  }
-//  // test whether unknown key fails
-//  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 >> parser->getParams(), Assert::AssertionFailure);
-//#else
-//    setvalue >> parser->getParams();
-//#endif
-////    std::cout << "Hessian is still "
-////        << params->getString(Psi3Parser_Parameters::hessianParam) << std::endl;
-//    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::hessianParam) == std::string("yes"));
-//  }
+  // test a jobtype
+  {
+    std::stringstream setvalue(
+        params->ParamNames[Psi3Parser_Parameters::jobtypeParam]
+        +" = "+params->ValidJobtypes[Psi3Parser_Parameters::OPT]
+    );
+    setvalue >> *params;
+    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::jobtypeParam) == params->ValidJobtypes[Psi3Parser_Parameters::OPT]);
+  }
+  // test a wavefunction
+  {
+    std::stringstream setvalue(
+        params->ParamNames[Psi3Parser_Parameters::wavefunctionParam]
+        +" = "+params->ValidWavefunction[Psi3Parser_Parameters::MP2]
+    );
+    setvalue >> *params;
+    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::wavefunctionParam) == params->ValidWavefunction[Psi3Parser_Parameters::MP2]);
+  }
+  // test a reference
+  {
+    std::stringstream setvalue(
+        params->ParamNames[Psi3Parser_Parameters::referenceParam]
+        +" = "+params->ValidReference[Psi3Parser_Parameters::ROHF]
+    );
+    setvalue >> *params;
+    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::referenceParam) == params->ValidReference[Psi3Parser_Parameters::ROHF]);
+  }
+  // test a unique_axis
+  {
+    std::stringstream setvalue(
+        params->ParamNames[Psi3Parser_Parameters::unique_axisParam]
+        +" = "+params->ValidUniqueAxis[Psi3Parser_Parameters::Y]
+    );
+    setvalue >> *params;
+    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::unique_axisParam) == params->ValidUniqueAxis[Psi3Parser_Parameters::Y]);
+  }
+  // test a units
+  {
+    std::stringstream setvalue(
+        params->ParamNames[Psi3Parser_Parameters::unitsParam]
+        +" = "+params->ValidUnits[Psi3Parser_Parameters::bohr]
+    );
+    setvalue >> *params;
+    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::unitsParam) == params->ValidUnits[Psi3Parser_Parameters::bohr]);
+  }
+  // test a dertype
+  {
+    std::stringstream setvalue(
+        params->ParamNames[Psi3Parser_Parameters::dertypeParam]
+        +" = "+params->ValidDerivativeType[Psi3Parser_Parameters::NONE]
+    );
+    setvalue >> *params;
+    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::dertypeParam) == params->ValidDerivativeType[Psi3Parser_Parameters::NONE]);
+  }
+  // test a freeze_core
+  {
+    std::stringstream setvalue(
+        params->ParamNames[Psi3Parser_Parameters::freeze_coreParam]
+        +" = "+params->ValidFreezeCore[Psi3Parser_Parameters::LARGE]
+    );
+    setvalue >> *params;
+    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::freeze_coreParam) == params->ValidFreezeCore[Psi3Parser_Parameters::LARGE]);
+  }
+  // test int
+  {
+    std::stringstream setvalue(
+        params->ParamNames[Psi3Parser_Parameters::maxiterParam]
+        +" = 500"
+    );
+    setvalue >> *params;
+//    std::cout << "maxiter is "
+//        << params->getString(Psi3Parser_Parameters::maxiterParam) << std::endl;
+    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::maxiterParam) == std::string("500"));
+  }
+  // test whether unknown key fails
+  std::cout << "The following Assertion warning is desired and does not indicate a failure of the test." << std::endl;
+  {
+    std::stringstream setvalue("sd = no");
+#ifndef NDEBUG
+    ASSERT_DO(Assert::Throw);
+    CPPUNIT_ASSERT_THROW(setvalue >> *params, Assert::AssertionFailure);
+#else
+    setvalue >> *params;
+#endif
+//    std::cout << "Hessian is still "
+//        << params->getString(Psi3Parser_Parameters::hessianParam) << std::endl;
+    CPPUNIT_ASSERT(params->getParameter(Psi3Parser_Parameters::jobtypeParam) == params->ValidJobtypes[Psi3Parser_Parameters::OPT]);
+  }
 }