Ignore:
Timestamp:
Oct 10, 2011, 2:27:06 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:
4151b0
Parents:
e611dc
git-author:
Frederik Heber <heber@…> (09/06/11 08:45:22)
git-committer:
Frederik Heber <heber@…> (10/10/11 14:27:06)
Message:

Abstracted FormatParser_Parameters and made it "Clone"able.

  • this is preparatory for having an undoable LoadAction.
  • is so far only used by MpqcParser_Parameters.
  • FormatParser_Parameters::clone() clones the instance (uses CodePattern's Clone pattern).
  • FormatParser has pointer to FormatParser_Parameters.
  • MpqcParser now has parameters as inheritance from FormatParser, allocates in cstor, removes in dstor.
  • new function MpqcParser_Parameters::makeClone() sets instance to be a copy of the given one.
  • MpqcParser: replaced direct access to params by getParams().
  • added ParameterCloneTest to ParserMpqcUnitTest.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/Parser/unittests/ParserMpqcUnitTest.cpp

    re611dc rc1db05  
    178178void ParserMpqcUnitTest::ParameterTypeTest() {
    179179  // check types in boost::any map
    180   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::hessianParam].type() == typeid(bool));
    181   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::hessianParam].type() != typeid(int));
    182   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::savestateParam].type() == typeid(bool));
    183   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::do_gradientParam].type() == typeid(bool));
    184   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::maxiterParam].type() == typeid(int));
    185   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::memoryParam].type() == typeid(int));
    186   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::stdapproxParam].type() == typeid(std::string));
    187   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::nfzcParam].type() == typeid(int));
    188   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::basisParam].type() == typeid(std::string));
    189   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::aux_basisParam].type() == typeid(std::string));
    190   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::integrationParam].type() == typeid(MpqcParser_Parameters::IntegralCints));
    191   CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::theoryParam].type() == typeid(MpqcParser_Parameters::MBPT2));
     180  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::hessianParam].type() == typeid(bool));
     181  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::hessianParam].type() != typeid(int));
     182  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::savestateParam].type() == typeid(bool));
     183  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::do_gradientParam].type() == typeid(bool));
     184  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::maxiterParam].type() == typeid(int));
     185  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::memoryParam].type() == typeid(int));
     186  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::stdapproxParam].type() == typeid(std::string));
     187  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::nfzcParam].type() == typeid(int));
     188  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::basisParam].type() == typeid(std::string));
     189  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::aux_basisParam].type() == typeid(std::string));
     190  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::integrationParam].type() == typeid(MpqcParser_Parameters::IntegralCints));
     191  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::theoryParam].type() == typeid(MpqcParser_Parameters::MBPT2));
    192192}
    193193
    194194void ParserMpqcUnitTest::ParameterDefaultTest() {
    195195  // check default values
    196   CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "no");
    197   CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters::hessianParam));
    198   CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::savestateParam) == "no");
    199   CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters::savestateParam));
    200   CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::do_gradientParam) == "yes");
    201   CPPUNIT_ASSERT(mpqc->params.getBool(MpqcParser_Parameters::do_gradientParam));
    202   CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::maxiterParam) == 1000);
    203   CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::memoryParam) == 16000000);
    204   CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::stdapproxParam) == "A'");
    205   CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::nfzcParam) == 1);
    206   CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::basisParam) == "3-21G");
    207   CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::aux_basisParam) == "aug-cc-pVDZ");
    208   CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::integrationParam) == "IntegralCints");
    209   CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
    210   CPPUNIT_ASSERT(mpqc->params.getTheory() == MpqcParser_Parameters::MBPT2);
    211   CPPUNIT_ASSERT(mpqc->params.getIntegration() == MpqcParser_Parameters::IntegralCints);
     196  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) == "no");
     197  CPPUNIT_ASSERT(!mpqc->getParams().getBool(MpqcParser_Parameters::hessianParam));
     198  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::savestateParam) == "no");
     199  CPPUNIT_ASSERT(!mpqc->getParams().getBool(MpqcParser_Parameters::savestateParam));
     200  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::do_gradientParam) == "yes");
     201  CPPUNIT_ASSERT(mpqc->getParams().getBool(MpqcParser_Parameters::do_gradientParam));
     202  CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::maxiterParam) == 1000);
     203  CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::memoryParam) == 16000000);
     204  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::stdapproxParam) == "A'");
     205  CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::nfzcParam) == 1);
     206  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::basisParam) == "3-21G");
     207  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::aux_basisParam) == "aug-cc-pVDZ");
     208  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::integrationParam) == "IntegralCints");
     209  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
     210  CPPUNIT_ASSERT(mpqc->getParams().getTheory() == MpqcParser_Parameters::MBPT2);
     211  CPPUNIT_ASSERT(mpqc->getParams().getIntegration() == MpqcParser_Parameters::IntegralCints);
    212212
    213213  // check that values are not removed
    214   CPPUNIT_ASSERT(!mpqc->params.params[MpqcParser_Parameters::theoryParam].empty());
     214  CPPUNIT_ASSERT(!mpqc->getParams().params[MpqcParser_Parameters::theoryParam].empty());
    215215
    216216  // check throw, for the moment aren't, are caught in getInt()
    217   CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::integrationParam), boost::bad_any_cast);
    218   CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast);
    219 
     217  CPPUNIT_ASSERT_THROW(mpqc->getParams().getInt(MpqcParser_Parameters::integrationParam), boost::bad_any_cast);
     218  CPPUNIT_ASSERT_THROW(mpqc->getParams().getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast);
     219
     220}
     221
     222void ParserMpqcUnitTest::ParameterCloneTest() {
     223  FormatParser_Parameters *clone = mpqc->getParams().clone();
     224  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
     225  std::stringstream setvalue("theory = CLHF");
     226  setvalue >> mpqc->getParams();
     227  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "CLHF");
     228  mpqc->getParams().makeClone(*clone);
     229  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
    220230}
    221231
    … …  
    224234  {
    225235    std::stringstream setvalue("theory = CLHF");
    226     setvalue >> mpqc->params;
     236    setvalue >> mpqc->getParams();
    227237//    std::cout << "integration method is "
    228 //        << mpqc->params.getString(MpqcParser_Parameters::theoryParam) << std::endl;
    229     CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::theoryParam) == "CLHF");
     238//        << mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) << std::endl;
     239    CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "CLHF");
    230240  }
    231241  // test a bool
    232242  {
    233243    std::stringstream setvalue("Hessian = yes");
    234     setvalue >> mpqc->params;
     244    setvalue >> mpqc->getParams();
    235245//    std::cout << "Hessian is "
    236 //        << mpqc->params.getString(MpqcParser_Parameters::hessianParam) << std::endl;
    237     CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "yes");
     246//        << mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) << std::endl;
     247    CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) == "yes");
    238248  }
    239249  // test int
    240250  {
    241251    std::stringstream setvalue("maxiter = 500");
    242     setvalue >> mpqc->params;
     252    setvalue >> mpqc->getParams();
    243253//    std::cout << "maxiter is "
    244 //        << mpqc->params.getString(MpqcParser_Parameters::maxiterParam) << std::endl;
    245     CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::maxiterParam) == 500);
     254//        << mpqc->getParams().getString(MpqcParser_Parameters::maxiterParam) << std::endl;
     255    CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::maxiterParam) == 500);
    246256  }
    247257  // test whether unknown key fails
    … …  
    251261#ifndef NDEBUG
    252262    ASSERT_DO(Assert::Throw);
    253     CPPUNIT_ASSERT_THROW(setvalue >> mpqc->params, Assert::AssertionFailure);
     263    CPPUNIT_ASSERT_THROW(setvalue >> mpqc->getParams(), Assert::AssertionFailure);
    254264#else
    255     setvalue >> mpqc->params;
     265    setvalue >> mpqc->getParams();
    256266#endif
    257267//    std::cout << "Hessian is still "
    258 //        << mpqc->params.getString(MpqcParser_Parameters::hessianParam) << std::endl;
    259     CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "yes");
     268//        << mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) << std::endl;
     269    CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) == "yes");
    260270  }
    261271}
    … …  
    263273void ParserMpqcUnitTest::readMpqcTest() {
    264274  stringstream input(waterMpqc_CLHF);
    265   mpqc->params.setTheory(MpqcParser_Parameters::CLHF);
     275  mpqc->getParams().setTheory(MpqcParser_Parameters::CLHF);
    266276  mpqc->load(&input);
    267277
    … …  
    291301    // compare both configs for CLHF
    292302    stringstream output;
    293     mpqc->params.setTheory(MpqcParser_Parameters::CLHF);
     303    mpqc->getParams().setTheory(MpqcParser_Parameters::CLHF);
    294304    mpqc->save(&output, atoms);
    295305    stringstream input(waterMpqc_CLHF);
    … …  
    302312    // compare both configs for CLKS
    303313    stringstream output;
    304     mpqc->params.setTheory(MpqcParser_Parameters::CLKS);
     314    mpqc->getParams().setTheory(MpqcParser_Parameters::CLKS);
    305315    mpqc->save(&output, atoms);
    306316    stringstream input(waterMpqc_CLKS);
    … …  
    313323    // compare both configs for MBPT2
    314324    stringstream output;
    315     mpqc->params.setTheory(MpqcParser_Parameters::MBPT2);
     325    mpqc->getParams().setTheory(MpqcParser_Parameters::MBPT2);
    316326    mpqc->save(&output, atoms);
    317327    stringstream input(waterMpqc_MBPT2);
    … …  
    324334    // compare both configs for MBPT2_R12
    325335    stringstream output;
    326     mpqc->params.setTheory(MpqcParser_Parameters::MBPT2_R12);
     336    mpqc->getParams().setTheory(MpqcParser_Parameters::MBPT2_R12);
    327337    mpqc->save(&output, atoms);
    328338    stringstream input(waterMpqc_MBPT2_R12);
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