Ignore:
Timestamp:
Oct 17, 2011, 4:56:36 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:
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.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/Parser/MpqcParser.cpp

    r89a67f ree50c1  
    4242const std::string FormatParserTrait<mpqc>::suffix = "in";
    4343const ParserTypes FormatParserTrait<mpqc>::type = mpqc;
     44
     45// a converter we often need
     46ConvertTo<bool> FormatParser<mpqc>::Converter;
    4447
    4548/** Constructor of MpqcParser.
    … …  
    148151        std::string key;
    149152        whitespacefilter >> ws >> key;
    150         if (getParams().haveParam(key)) {
     153        if (getParams().haveParameter(key)) {
    151154          std::stringstream linestream(linestring);
    152155          linestream >> getParams();
    … …  
    233236    *file << "% Created by MoleCuilder" << endl;
    234237    *file << "mpqc: (" << endl;
    235     *file << "\tsavestate = " << getParams().getString(MpqcParser_Parameters::savestateParam) << endl;
    236     *file << "\tdo_gradient = " << getParams().getString(MpqcParser_Parameters::do_gradientParam) << endl;
    237     if (getParams().getBool(MpqcParser_Parameters::hessianParam)) {
     238    *file << "\tsavestate = " << getParams().getParameter(MpqcParser_Parameters::savestateParam) << endl;
     239    *file << "\tdo_gradient = " << getParams().getParameter(MpqcParser_Parameters::do_gradientParam) << endl;
     240    if (Converter(getParams().getParameter(MpqcParser_Parameters::hessianParam))) {
    238241      *file << "\tfreq<MolecularFrequencies>: (" << endl;
    239242      *file << "\t\tmolecule=$:molecule" << endl;
    240243      *file << "\t)" << endl;
    241244    }
    242     switch (getParams().getTheory()) {
    243       case MpqcParser_Parameters::CLHF:
    244         *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
    245         *file << "\t\tmolecule = $:molecule" << endl;
    246         *file << "\t\tbasis = $:basis" << endl;
    247         *file << "\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam))<< endl;
    248         *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    249         *file << "\t)" << endl;
    250         break;
    251       case MpqcParser_Parameters::CLKS:
    252         *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
    253         *file << "\t\tfunctional<StdDenFunctional>:(name=B3LYP)" << endl;
    254         *file << "\t\tmolecule = $:molecule" << endl;
    255         *file << "\t\tbasis = $:basis" << endl;
    256         *file << "\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam))<< endl;
    257         *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    258         *file << "\t)" << endl;
    259         break;
    260       case MpqcParser_Parameters::MBPT2:
    261         *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
    262         *file << "\t\tbasis = $:basis" << endl;
    263         *file << "\t\tmolecule = $:molecule" << endl;
    264         *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    265         *file << "\t\treference<CLHF>: (" << endl;
    266         *file << "\t\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam))<< endl;
    267         *file << "\t\t\tbasis = $:basis" << endl;
    268         *file << "\t\t\tmolecule = $:molecule" << endl;
    269         *file << "\t\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    270         *file << "\t\t)" << endl;
    271         *file << "\t)" << endl;
    272         break;
    273       case MpqcParser_Parameters::MBPT2_R12:
    274         *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
    275         *file << "\t\tmolecule = $:molecule" << endl;
    276         *file << "\t\tbasis = $:basis" << endl;
    277         *file << "\t\taux_basis = $:abasis" << endl;
    278         *file << "\t\tstdapprox = \"" << getParams().getString(MpqcParser_Parameters::stdapproxParam) << "\"" << endl;
    279         *file << "\t\tnfzc = " << toString(getParams().getInt(MpqcParser_Parameters::nfzcParam)) << endl;
    280         *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    281         *file << "\t\tintegrals<IntegralCints>:()" << endl;
    282         *file << "\t\treference<CLHF>: (" << endl;
    283         *file << "\t\t\tmolecule = $:molecule" << endl;
    284         *file << "\t\t\tbasis = $:basis" << endl;
    285         *file << "\t\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam)) << endl;
    286         *file << "\t\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
    287         *file << "\t\t\tintegrals<" << getParams().getString(MpqcParser_Parameters::integrationParam) << ">:()" << endl;
    288         *file << "\t\t)" << endl;
    289         *file << "\t)" << endl;
    290         break;
    291       default:
    292         DoeLog(0) && (eLog() << Verbose(0)
    293             << "Unknown level of theory requested for MPQC output file." << std::endl);
    294         break;
     245    const std::string theory = getParams().getParameter(MpqcParser_Parameters::theoryParam);
     246    if (theory == getParams().getTheoryName(MpqcParser_Parameters::CLHF)) {
     247      *file << "\tmole<" << getParams().getParameter(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
     248      *file << "\t\tmolecule = $:molecule" << endl;
     249      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     250      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::maxiterParam)
     251          << " = " << getParams().getParameter(MpqcParser_Parameters::maxiterParam)<< endl;
     252      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::memoryParam)
     253          << " = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     254      *file << "\t)" << endl;
     255    } else if (theory == getParams().getTheoryName(MpqcParser_Parameters::CLKS)) {
     256      *file << "\tmole<" << getParams().getParameter(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
     257      *file << "\t\tfunctional<StdDenFunctional>:(name=B3LYP)" << endl;
     258      *file << "\t\tmolecule = $:molecule" << endl;
     259      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     260      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::maxiterParam)
     261          << " = " << getParams().getParameter(MpqcParser_Parameters::maxiterParam)<< endl;
     262      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::memoryParam)
     263          << " = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     264      *file << "\t)" << endl;
     265    } else if (theory == getParams().getTheoryName(MpqcParser_Parameters::MBPT2)) {
     266      *file << "\tmole<" << getParams().getParameter(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
     267      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     268      *file << "\t\tmolecule = $:molecule" << endl;
     269      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::memoryParam)
     270          << " = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     271      *file << "\t\treference<CLHF>: (" << endl;
     272      *file << "\t\t\t" << getParams().getParameterName(MpqcParser_Parameters::maxiterParam)
     273          << " = " << getParams().getParameter(MpqcParser_Parameters::maxiterParam)<< endl;
     274      *file << "\t\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     275      *file << "\t\t\tmolecule = $:molecule" << endl;
     276      *file << "\t\t\t" << getParams().getParameterName(MpqcParser_Parameters::memoryParam)
     277          << " = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     278      *file << "\t\t)" << endl;
     279      *file << "\t)" << endl;
     280    } else if (theory == getParams().getTheoryName(MpqcParser_Parameters::MBPT2_R12)) {
     281      *file << "\tmole<" << getParams().getParameter(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
     282      *file << "\t\tmolecule = $:molecule" << endl;
     283      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     284      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::aux_basisParam) << " = $:abasis" << endl;
     285      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::stdapproxParam)
     286          << " = \"" << getParams().getParameter(MpqcParser_Parameters::stdapproxParam) << "\"" << endl;
     287      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::nfzcParam)
     288          << " = " << getParams().getParameter(MpqcParser_Parameters::nfzcParam) << endl;
     289      *file << "\t\t" << getParams().getParameterName(MpqcParser_Parameters::memoryParam)
     290          << " = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     291      *file << "\t\tintegrals<IntegralCints>:()" << endl;
     292      *file << "\t\treference<CLHF>: (" << endl;
     293      *file << "\t\t\tmolecule = $:molecule" << endl;
     294      *file << "\t\t\t" << getParams().getParameterName(MpqcParser_Parameters::basisParam) << " = $:basis" << endl;
     295      *file << "\t\t\tmaxiter = " << getParams().getParameter(MpqcParser_Parameters::maxiterParam) << endl;
     296      *file << "\t\t\tmemory = " << getParams().getParameter(MpqcParser_Parameters::memoryParam) << endl;
     297      *file << "\t\t\tintegrals<" << getParams().getParameter(MpqcParser_Parameters::integrationParam) << ">:()" << endl;
     298      *file << "\t\t)" << endl;
     299      *file << "\t)" << endl;
     300    } else {
     301      DoeLog(0) && (eLog() << Verbose(0)
     302          << "Unknown level of theory requested for MPQC output file." << std::endl);
    295303    }
    296304    *file << ")" << endl;
    … …  
    305313    *file << ")" << endl;
    306314    *file << "basis<GaussianBasisSet>: (" << endl;
    307     *file << "\tname = \"" << getParams().getString(MpqcParser_Parameters::basisParam) << "\"" << endl;
     315    *file << "\tname = \"" << getParams().getParameter(MpqcParser_Parameters::basisParam) << "\"" << endl;
    308316    *file << "\tmolecule = $:molecule" << endl;
    309317    *file << ")" << endl;
    310     if (getParams().getTheory() == MpqcParser_Parameters::MBPT2_R12) {
     318    if (theory == getParams().getTheoryName(MpqcParser_Parameters::MBPT2_R12)) {
    311319      *file << "% auxiliary basis set specification" << endl;
    312320      *file << "\tabasis<GaussianBasisSet>: (" << endl;
    313       *file << "\tname = \"" << getParams().getString(MpqcParser_Parameters::aux_basisParam) << "\"" << endl;
     321      *file << "\tname = \"" << getParams().getParameter(MpqcParser_Parameters::aux_basisParam) << "\"" << endl;
    314322      *file << "\tmolecule = $:molecule" << endl;
    315323      *file << ")" << endl;
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