Changeset b6b3b2


Ignore:
Timestamp:
Feb 10, 2011, 7:08:22 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:
528b3e
Parents:
0bfe73 (diff), 311da7b (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.
Message:

Merge branch 'MpqcParser_fixes' into stable

Location:
src/Parser
Files:
3 edited

Legend:

Unmodified
Added
Removed

  • src/Parser/MpqcParser.cpp

    r0bfe73 rb6b3b2  
    6464  boost::char_separator<char> sep("[]");
    6565  boost::char_separator<char> angularsep("<>");
    66   boost::char_separator<char> equalitysep("=");
     66  boost::char_separator<char> equalitysep(" =");
    6767  boost::char_separator<char> whitesep(" \t");
    6868  ConvertTo<double> toDouble;
    … …  
    9090  //        throw MpqcParseException;
    9191        tokenizer::iterator tok_iter = tokens.begin();
     92        ASSERT(tok_iter != tokens.end(),
     93            "MpqcParser::load() - missing token for MoleculeSection in line "+linestring+"!");
    9294        std::stringstream whitespacefilter(*tok_iter++);
    9395        std::string element;
    94         whitespacefilter >> element;
     96        whitespacefilter >> ws >> element;
     97        ASSERT(tok_iter != tokens.end(),
     98            "MpqcParser::load() - missing token for MoleculeSection in line "+linestring+"!");
    9599        std::string vector = *tok_iter;
    96100        tokenizer vectorcomponents(vector, whitesep);
    … …  
    111115    }
    112116    if (MpqcSection) {
    113       tokenizer tokens(linestring, equalitysep);
    114       tokenizer::iterator tok_iter = tokens.begin();
    115       std::stringstream whitespacefilter(*tok_iter++);
    116       std::string key(*tok_iter++);
    117       if (params.haveParam(key)) {
    118         std::stringstream linestream(linestring);
    119         linestream >> params;
    120       } else if (linestring.find("mole<") != string::npos) { // get theory
     117      if (linestring.find("mole<") != string::npos) { // get theory
    121118        tokenizer tokens(linestring, angularsep);
    122119        tokenizer::iterator tok_iter = tokens.begin();
    123         std::string value(*(++tok_iter));
     120        ++tok_iter;
     121        ASSERT(tok_iter != tokens.end(),
     122            "MpqcParser::load() - missing token in brackets<> for mole< in line "+linestring+"!");
     123        std::string value(*tok_iter);
    124124        std::stringstream linestream("theory = "+value);
    125125        linestream >> params;
    … …  
    127127        tokenizer tokens(linestring, angularsep);
    128128        tokenizer::iterator tok_iter = tokens.begin();
    129         std::string value(*(++tok_iter));
     129        ++tok_iter;
     130        ASSERT(tok_iter != tokens.end(),
     131            "MpqcParser::load() - missing token in brackets<> for integrals< in line "+linestring+"!");
     132        std::string value(*tok_iter);
    130133        std::stringstream linestream("integration = "+value);
    131134        linestream >> params;
     135      } else if ((linestring.find("molecule") == string::npos) && (linestring.find("basis") == string::npos)){
     136        // molecule and basis must not be parsed in this section
     137        tokenizer tokens(linestring, equalitysep);
     138        tokenizer::iterator tok_iter = tokens.begin();
     139        ASSERT(tok_iter != tokens.end(),
     140            "MpqcParser::load() - missing token before '=' for MpqcSection in line "+linestring+"!");
     141        std::stringstream whitespacefilter(*tok_iter);
     142        std::string key;
     143        whitespacefilter >> ws >> key;
     144        if (params.haveParam(key)) {
     145          std::stringstream linestream(linestring);
     146          linestream >> params;
     147        } else { // unknown keys are simply ignored as long as parser is incomplete
     148          DoLog(2) && (Log() << Verbose(2) << "INFO: '"+key+"' is unknown and ignored." << std::endl);
     149        }
    132150      }
    133151    }
    … …  
    135153      tokenizer tokens(linestring, equalitysep);
    136154      tokenizer::iterator tok_iter = tokens.begin();
     155      ASSERT(tok_iter != tokens.end(),
     156          "MpqcParser::load() - missing token for BasisSection in line "+linestring+"!");
    137157      std::string key(*tok_iter++);
     158      ASSERT(tok_iter != tokens.end(),
     159          "MpqcParser::load() - missing value for BasisSection after key "+key+" in line "+linestring+"!");
    138160      std::string value(*tok_iter);
     161      tok_iter++;
    139162      // TODO: use exception instead of ASSERT
    140163      ASSERT(tok_iter == tokens.end(),
    … …  
    148171      tokenizer tokens(linestring, equalitysep);
    149172      tokenizer::iterator tok_iter = tokens.begin();
     173      ASSERT(tok_iter != tokens.end(),
     174          "MpqcParser::load() - missing token for AuxBasisSection in line "+linestring+"!");
    150175      std::string key(*tok_iter++);
     176      ASSERT(tok_iter != tokens.end(),
     177          "MpqcParser::load() - missing value for BasisSection after key "+key+" in line "+linestring+"!");
    151178      std::string value(*tok_iter);
     179      tok_iter++;
    152180      // TODO: use exception instead of ASSERT
    153181      ASSERT(tok_iter == tokens.end(),

  • src/Parser/MpqcParser_Parameters.cpp

    r0bfe73 rb6b3b2  
    152152  boost::char_separator<char> semicolonsep(";");
    153153  boost::char_separator<char> equalitysep(" =");
     154  boost::char_separator<char> ticksep("\"");
    154155  std::string line;
    155156  std::getline( ist, line );
    … …  
    157158  tokenizer tokens(line, semicolonsep);
    158159  ASSERT(tokens.begin() != tokens.end(),
    159       "operator<< on MpqcParser_Parameters - empty string, need at least ';'!");
     160      "operator<< on MpqcParser_Parameters - empty string, need at least ';' in line "+line+"!");
    160161  for (tokenizer::iterator tok_iter = tokens.begin();
    161162        tok_iter != tokens.end(); ++tok_iter) {
    … …  
    165166      tokenizer::iterator tok_valueiter = tok_paramiter;
    166167      tokenizer::iterator tok_checkiter = ++tok_valueiter;
     168      ++tok_checkiter;
    167169      // TODO: throw exception instead of ASSERT
    168       ASSERT(tok_valueiter == params.end(),
    169           "operator<< on MpqcParser_Parameters - missing value before ';'!");
    170       ++tok_checkiter;
    171       ASSERT(tok_checkiter == params.end(),
    172           "operator<< on MpqcParser_Parameters - still tokens before ';'!");
    173       DoLog(0) && (Log() << Verbose(0)
    174           << "INFO: Token pair is " << *tok_paramiter << "," << *tok_valueiter << std::endl);
    175       std::stringstream value(*tok_valueiter);
     170      ASSERT(tok_paramiter != paramtokens.end(),
     171          "operator<< on MpqcParser_Parameters - missing value before ' =' in token "+*tok_iter+"!");
     172      ASSERT(tok_valueiter != paramtokens.end(),
     173          "operator<< on MpqcParser_Parameters - missing value after ' =' in token "+*tok_iter+"!");
     174      ASSERT(tok_checkiter == paramtokens.end(),
     175          "operator<< on MpqcParser_Parameters - still more tokens after ' =' in token "+*tok_iter+":"
     176          +*tok_checkiter+"!");
     177      std::stringstream keystream(*tok_paramiter);
     178      std::string key;
     179      keystream >> ws >> key;
     180      tokenizer ticklesstokens(*tok_valueiter, ticksep);
     181      ASSERT(ticklesstokens.begin() != ticklesstokens.end(),
     182          "operator<< on MpqcParser_Parameters - no tokens present after removing ticks in token "+*tok_valueiter+"!");
     183      std::stringstream valuestream(*(ticklesstokens.begin()));
     184      DoLog(2) && (Log() << Verbose(2)
     185          << "INFO: Token pair is " << key << "," << valuestream.str() << std::endl);
    176186
    177187      // TODO: throw exception instead of DoeLog()
    178       if ((params.haveParam(*tok_paramiter))) {
    179         params.setter(params.getParam(*tok_paramiter), value);
    180       } else {
    181         DoeLog(0) && (eLog() << Verbose(0)
    182             << *tok_paramiter << " is not a valid parameter name!" << std::endl);
    183       }
     188      ASSERT(params.haveParam(key),
     189          "operator >> on MpqcParser_Parameters - unknown parameter name '"
     190          +key+"' with value "+valuestream.str()+"!");
     191      if (params.haveParam(key))
     192        params.setter(params.getParam(key), valuestream);
    184193    } else {
    185194      ist.setstate(std::ios::eofbit);
    … …  
    247256{
    248257  // TODO: throw exception instead of eLog()
    249   try {
     258//  try {
    250259    params[theoryParam] = _theory;
    251   } catch(const boost::bad_any_cast &) {
    252     DoeLog(0) && (eLog() << Verbose(0)
    253         << "MpqcParser_Parameters::setTheory() - could not set boolean!" << std::endl);
    254   }
     260//  } catch(const boost::bad_any_cast &) {
     261//    DoeLog(0) && (eLog() << Verbose(0)
     262//        << "MpqcParser_Parameters::setTheory() - could not set boolean!" << std::endl);
     263//  }
    255264}
    256265
    257266void MpqcParser_Parameters::setIntegration(enum MpqcParser_Parameters::IntegrationMethod _integration){
    258267  // TODO: throw exception instead of eLog()
    259   try {
     268//  try {
    260269    params[integrationParam] = _integration;
    261   } catch(const boost::bad_any_cast &) {
    262     DoeLog(0) && (eLog() << Verbose(0)
    263         << "MpqcParser_Parameters::setIntegration() - could not set boolean!" << std::endl);
    264   }
     270//  } catch(const boost::bad_any_cast &) {
     271//    DoeLog(0) && (eLog() << Verbose(0)
     272//        << "MpqcParser_Parameters::setIntegration() - could not set boolean!" << std::endl);
     273//  }
    265274}
    266275
    … …  
    279288  enum IntegrationMethod value;
    280289  // TODO: throw exception instead of eLog()
    281   try {
     290//  try {
    282291    value = boost::any_cast<enum IntegrationMethod>(params[integrationParam]);
    283   } catch(const boost::bad_any_cast &) {
    284     DoeLog(0) && (eLog() << Verbose(0)
    285         << "MpqcParser_Parameters::getIntegration() - could not convert "
    286         +ParamNames[integrationParam]+" to enum IntegrationMethod!" << std::endl);
    287   }
     292//  } catch(const boost::bad_any_cast &) {
     293//    DoeLog(0) && (eLog() << Verbose(0)
     294//        << "MpqcParser_Parameters::getIntegration() - could not convert "
     295//        +ParamNames[integrationParam]+" to enum IntegrationMethod!" << std::endl);
     296//  }
    288297  return value;
    289298}
    … …  
    293302  enum Theory value;
    294303  // TODO: throw exception instead of eLog()
    295   try {
     304//  try {
    296305    value = boost::any_cast<enum Theory>(params[theoryParam]);
    297   } catch(const boost::bad_any_cast &) {
    298     DoeLog(0) && (eLog() << Verbose(0)
    299         << "MpqcParser_Parameters::getTheory() - could not convert "
    300         +ParamNames[theoryParam]+" to enum Theory!" << std::endl);
    301   }
     306//  } catch(const boost::bad_any_cast &) {
     307//    DoeLog(0) && (eLog() << Verbose(0)
     308//        << "MpqcParser_Parameters::getTheory() - could not convert "
     309//        +ParamNames[theoryParam]+" to enum Theory!" << std::endl);
     310//  }
    302311  return value;
    303312}
    … …  
    321330    case integrationParam:
    322331      // TODO: throw exception instead of eLog()
    323       try {
     332//      try {
    324333        Iindex = boost::any_cast<enum IntegrationMethod>(params[_param]);
    325       } catch(const boost::bad_any_cast &) {
    326         DoeLog(0) && (eLog() << Verbose(0)
    327             << "MpqcParser_Parameters::getString() - could not convert "
    328             +ParamNames[_param]+" to string!" << std::endl);
    329       }
     334//      } catch(const boost::bad_any_cast &) {
     335//        DoeLog(0) && (eLog() << Verbose(0)
     336//            << "MpqcParser_Parameters::getString() - could not convert "
     337//            +ParamNames[_param]+" to string!" << std::endl);
     338//      }
    330339      value = IntegrationNames[Iindex];
    331340      break;
    332341    case theoryParam:
    333342      // TODO: throw exception instead of eLog()
    334       try {
     343//      try {
    335344        Tindex = boost::any_cast<enum Theory>(params[_param]);
    336       } catch(const boost::bad_any_cast &) {
    337         DoeLog(0) && (eLog() << Verbose(0)
    338             << "MpqcParser_Parameters::getString() - could not convert "
    339             +ParamNames[_param]+" to string!" << std::endl);
    340       }
     345//      } catch(const boost::bad_any_cast &) {
     346//        DoeLog(0) && (eLog() << Verbose(0)
     347//            << "MpqcParser_Parameters::getString() - could not convert "
     348//            +ParamNames[_param]+" to string!" << std::endl);
     349//      }
    341350      value = TheoryNames[(enum Theory)Tindex];
    342351      break;
    343352    default:
    344353      // TODO: throw exception instead of eLog()
    345       try {
     354//      try {
    346355        value = boost::any_cast<std::string>(params[_param]);
    347       } catch(const boost::bad_any_cast &) {
    348         DoeLog(0) && (eLog() << Verbose(0)
    349             << "MpqcParser_Parameters::getString() - could not convert "
    350             +ParamNames[_param]+" to string!" << std::endl);
    351       }
     356//      } catch(const boost::bad_any_cast &) {
     357//        DoeLog(0) && (eLog() << Verbose(0)
     358//            << "MpqcParser_Parameters::getString() - could not convert "
     359//            +ParamNames[_param]+" to string!" << std::endl);
     360//      }
    352361      break;
    353362  }
    … …  
    362371    default:
    363372      // TODO: throw exception instead of eLog()
    364       try {
     373//      try {
    365374        value = boost::any_cast<int>(params[_param]);
    366       } catch(const boost::bad_any_cast &) {
    367         DoeLog(0) && (eLog() << Verbose(0)
    368             << "MpqcParser_Parameters::getInt() - could not convert "
    369             +ParamNames[_param]+" to int!" << std::endl);
    370       }
     375//      } catch(const boost::bad_any_cast &) {
     376//        DoeLog(0) && (eLog() << Verbose(0)
     377//            << "MpqcParser_Parameters::getInt() - could not convert "
     378//            +ParamNames[_param]+" to int!" << std::endl);
     379//      }
    371380      break;
    372381  }
    … …  
    378387  double value;
    379388  // TODO: throw exception instead of eLog()
    380   try {
     389//  try {
    381390    value = boost::any_cast<double>(params[_param]);
    382   } catch(const boost::bad_any_cast &) {
    383     DoeLog(0) && (eLog() << Verbose(0)
    384         << "MpqcParser_Parameters::getDouble() - could not convert "
    385         +ParamNames[_param]+" to double!" << std::endl);
    386   }
     391//  } catch(const boost::bad_any_cast &) {
     392//    DoeLog(0) && (eLog() << Verbose(0)
     393//        << "MpqcParser_Parameters::getDouble() - could not convert "
     394//        +ParamNames[_param]+" to double!" << std::endl);
     395//  }
    387396  return value;
    388397}
    … …  
    392401  bool value;
    393402  // TODO: throw exception instead of eLog()
    394   try {
     403//  try {
    395404    value = boost::any_cast<bool>(params[_param]);
    396   } catch(const boost::bad_any_cast &) {
    397     DoeLog(0) && (eLog() << Verbose(0)
    398         << "MpqcParser_Parameters::getBool() - could not convert "
    399         +ParamNames[_param]+" to bool!" << std::endl);
    400   }
     405//  } catch(const boost::bad_any_cast &) {
     406//    DoeLog(0) && (eLog() << Verbose(0)
     407//        << "MpqcParser_Parameters::getBool() - could not convert "
     408//        +ParamNames[_param]+" to bool!" << std::endl);
     409//  }
    401410  return value;
    402411}

  • src/Parser/unittests/ParserMpqcUnitTest.cpp

    r0bfe73 rb6b3b2  
    3131#include "periodentafel.hpp"
    3232#include "Descriptors/AtomTypeDescriptor.hpp"
     33#include "CodePatterns/Assert.hpp"
    3334
    3435#ifdef HAVE_TESTRUNNER
    … …  
    214215
    215216  // check throw, for the moment aren't, are caught in getInt()
    216   //CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::integrationParam), boost::bad_any_cast);
    217   //CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast);
     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);
    218219
    219220}
    … …  
    245246  }
    246247  // test whether unknown key fails
    247   std::cout << "The following CRITICAL warning is desired and does not indicate a failure of the test." << std::endl;
     248  std::cout << "The following Assertion warning is desired and does not indicate a failure of the test." << std::endl;
    248249  {
    249250    std::stringstream setvalue("hessian = no");
     251#ifndef NDEBUG
     252    ASSERT_DO(Assert::Throw);
     253    CPPUNIT_ASSERT_THROW(setvalue >> mpqc->params, Assert::AssertionFailure);
     254#else
    250255    setvalue >> mpqc->params;
     256#endif
    251257//    std::cout << "Hessian is still "
    252258//        << mpqc->params.getString(MpqcParser_Parameters::hessianParam) << std::endl;
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