Changeset ee50c1 for src/Parser/unittests

Timestamp:

Oct 17, 2011, 4:56:36 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:

1bef07

Parents:

89a67f

git-author:

Frederik Heber <heber@…> (09/30/11 16:20:34)

git-committer:

Frederik Heber <heber@…> (10/17/11 16:56:36)

Message:

Complete rewrite of MpqcParser_Parameters to incorporate new Parameter(Storage) structure.

• FormatParser_Parameters now contains a ParameterStorage instance which contains all parameters and is easy to clone.
• MpqcParser_Parameters is basically just an Init() function that fills this storage for the specific case of the FormatParser<mpqc>.
• additionally, there are some convenience functions, enums and maps which contains strings and make setting and getting parameters more easy.
• adapted MpqcParser.
• adapted Unit test for MpqcParser accordingly:
  • no more tests on type
• TESTFIX: regression test Parser/Mpqc/post/empty.in was CLHF instead of default MBPT2. As the cloning is now working flawlessly, this has been fixed.

Location:

src/Parser/unittests

Files:

• ParserMpqcUnitTest.cpp (modified) (10 diffs)
• ParserMpqcUnitTest.hpp (modified) (2 diffs)

src/Parser/unittests/ParserMpqcUnitTest.cpp

@@ -183 +183 @@
 /************************************ tests ***********************************/
 
-void ParserMpqcUnitTest::ParameterTypeTest() {
-  // check types in boost::any map
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::hessianParam].type() == typeid(bool));
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::hessianParam].type() != typeid(int));
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::savestateParam].type() == typeid(bool));
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::do_gradientParam].type() == typeid(bool));
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::maxiterParam].type() == typeid(int));
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::memoryParam].type() == typeid(int));
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::stdapproxParam].type() == typeid(std::string));
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::nfzcParam].type() == typeid(int));
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::basisParam].type() == typeid(std::string));
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::aux_basisParam].type() == typeid(std::string));
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::integrationParam].type() == typeid(MpqcParser_Parameters::IntegralCints));
-  CPPUNIT_ASSERT(parser->getParams().params[MpqcParser_Parameters::theoryParam].type() == typeid(MpqcParser_Parameters::MBPT2));
-}
-
 void ParserMpqcUnitTest::ParameterDefaultTest() {
   // check default values
-  CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::hessianParam) == "no");
-  CPPUNIT_ASSERT(!parser->getParams().getBool(MpqcParser_Parameters::hessianParam));
-  CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::savestateParam) == "no");
-  CPPUNIT_ASSERT(!parser->getParams().getBool(MpqcParser_Parameters::savestateParam));
-  CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::do_gradientParam) == "yes");
-  CPPUNIT_ASSERT(parser->getParams().getBool(MpqcParser_Parameters::do_gradientParam));
-  CPPUNIT_ASSERT(parser->getParams().getInt(MpqcParser_Parameters::maxiterParam) == 1000);
-  CPPUNIT_ASSERT(parser->getParams().getInt(MpqcParser_Parameters::memoryParam) == 16000000);
-  CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::stdapproxParam) == "A'");
-  CPPUNIT_ASSERT(parser->getParams().getInt(MpqcParser_Parameters::nfzcParam) == 1);
-  CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::basisParam) == "3-21G");
-  CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::aux_basisParam) == "aug-cc-pVDZ");
-  CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::integrationParam) == "IntegralCints");
-  CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
-  CPPUNIT_ASSERT(parser->getParams().getTheory() == MpqcParser_Parameters::MBPT2);
-  CPPUNIT_ASSERT(parser->getParams().getIntegration() == MpqcParser_Parameters::IntegralCints);
-
-  // check that values are not removed
-  CPPUNIT_ASSERT(!parser->getParams().params[MpqcParser_Parameters::theoryParam].empty());
-
-  // check throw, for the moment aren't, are caught in getInt()
-  CPPUNIT_ASSERT_THROW(parser->getParams().getInt(MpqcParser_Parameters::integrationParam), boost::bad_any_cast);
-  CPPUNIT_ASSERT_THROW(parser->getParams().getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast);
-
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::hessianParam) == std::string("no"));
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::savestateParam) == std::string("no"));
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::do_gradientParam) == std::string("yes"));
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::maxiterParam) == std::string("1000"));
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::memoryParam) == std::string("16000000"));
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::stdapproxParam) == std::string("A'"));
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::nfzcParam) == std::string("1"));
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::basisParam) == std::string("3-21G"));
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::aux_basisParam) == std::string("aug-cc-pVDZ"));
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::integrationParam) == std::string("IntegralCints"));
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::theoryParam) == std::string("MBPT2"));
 }
 
 void ParserMpqcUnitTest::ParameterCloneTest() {
   FormatParser_Parameters *clone = parser->getParams().clone();
-  CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::theoryParam) == std::string("MBPT2"));
   std::stringstream setvalue("theory = CLHF");
   setvalue >> parser->getParams();
-  CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::theoryParam) == "CLHF");
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::theoryParam) == std::string("CLHF"));
   parser->getParams().makeClone(*clone);
-  CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
+  CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::theoryParam) == std::string("MBPT2"));
 }
 
@@ -244 +215 @@
 //    std::cout << "integration method is "
 //        << parser->getParams().getString(MpqcParser_Parameters::theoryParam) << std::endl;
-    CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::theoryParam) == "CLHF");
+    CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::theoryParam) == std::string("CLHF"));
   }
   // test a bool
@@ -252 +223 @@
 //    std::cout << "Hessian is "
 //        << parser->getParams().getString(MpqcParser_Parameters::hessianParam) << std::endl;
-    CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::hessianParam) == "yes");
+    CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::hessianParam) == std::string("yes"));
   }
   // test int
@@ -260 +231 @@
 //    std::cout << "maxiter is "
 //        << parser->getParams().getString(MpqcParser_Parameters::maxiterParam) << std::endl;
-    CPPUNIT_ASSERT(parser->getParams().getInt(MpqcParser_Parameters::maxiterParam) == 500);
+    CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::maxiterParam) == std::string("500"));
   }
   // test whether unknown key fails
@@ -274 +245 @@
 //    std::cout << "Hessian is still "
 //        << parser->getParams().getString(MpqcParser_Parameters::hessianParam) << std::endl;
-    CPPUNIT_ASSERT(parser->getParams().getString(MpqcParser_Parameters::hessianParam) == "yes");
+    CPPUNIT_ASSERT(parser->getParams().getParameter(MpqcParser_Parameters::hessianParam) == std::string("yes"));
   }
 }
@@ -280 +251 @@
 void ParserMpqcUnitTest::readMpqcTest() {
   stringstream input(waterMpqc_CLHF);
-  parser->getParams().setTheory(MpqcParser_Parameters::CLHF);
+  parser->getParams().setParameter(
+      MpqcParser_Parameters::theoryParam,
+      parser->getParams().getTheoryName(MpqcParser_Parameters::CLHF)
+          );
   parser->load(&input);
 
@@ -308 +282 @@
     // compare both configs for CLHF
     stringstream output;
-    parser->getParams().setTheory(MpqcParser_Parameters::CLHF);
+    parser->getParams().setParameter(
+        MpqcParser_Parameters::theoryParam,
+        parser->getParams().getTheoryName(MpqcParser_Parameters::CLHF)
+            );
     parser->save(&output, atoms);
     stringstream input(waterMpqc_CLHF);
@@ -319 +296 @@
     // compare both configs for CLKS
     stringstream output;
-    parser->getParams().setTheory(MpqcParser_Parameters::CLKS);
-    parser->save(&output, atoms);
+    parser->getParams().setParameter(
+        MpqcParser_Parameters::theoryParam,
+        parser->getParams().getTheoryName(MpqcParser_Parameters::CLKS)
+            );
     stringstream input(waterMpqc_CLKS);
     for (; std::getline(input, first) && std::getline(output, second); ) {
@@ -330 +309 @@
     // compare both configs for MBPT2
     stringstream output;
-    parser->getParams().setTheory(MpqcParser_Parameters::MBPT2);
-    parser->save(&output, atoms);
+    parser->getParams().setParameter(
+        MpqcParser_Parameters::theoryParam,
+        parser->getParams().getTheoryName(MpqcParser_Parameters::MBPT2)
+            );
     stringstream input(waterMpqc_MBPT2);
     for (; std::getline(input, first) && std::getline(output, second); ) {
@@ -341 +322 @@
     // compare both configs for MBPT2_R12
     stringstream output;
-    parser->getParams().setTheory(MpqcParser_Parameters::MBPT2_R12);
-    parser->save(&output, atoms);
+    parser->getParams().setParameter(
+        MpqcParser_Parameters::theoryParam,
+        parser->getParams().getTheoryName(MpqcParser_Parameters::MBPT2_R12)
+            );
     stringstream input(waterMpqc_MBPT2_R12);
     for (; std::getline(input, first) && std::getline(output, second); ) {

src/Parser/unittests/ParserMpqcUnitTest.hpp

@@ -21 +21 @@
 {
   CPPUNIT_TEST_SUITE( ParserMpqcUnitTest ) ;
-  CPPUNIT_TEST ( ParameterTypeTest );
   CPPUNIT_TEST ( ParameterDefaultTest );
   CPPUNIT_TEST ( ParameterSetterTest );
@@ -33 +32 @@
   void tearDown();
 
-  void ParameterTypeTest();
   void ParameterDefaultTest();
   void ParameterSetterTest();