Changeset b6b3b2 for src/Parser/MpqcParser_Parameters.cpp

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

File:

• src/Parser/MpqcParser_Parameters.cpp (modified) (10 diffs)

src/Parser/MpqcParser_Parameters.cpp

@@ -152 +152 @@
   boost::char_separator<char> semicolonsep(";");
   boost::char_separator<char> equalitysep(" =");
+  boost::char_separator<char> ticksep("\"");
   std::string line;
   std::getline( ist, line );
@@ -157 +158 @@
   tokenizer tokens(line, semicolonsep);
   ASSERT(tokens.begin() != tokens.end(),
-      "operator<< on MpqcParser_Parameters - empty string, need at least ';'!");
+      "operator<< on MpqcParser_Parameters - empty string, need at least ';' in line "+line+"!");
   for (tokenizer::iterator tok_iter = tokens.begin();
         tok_iter != tokens.end(); ++tok_iter) {
@@ -165 +166 @@
       tokenizer::iterator tok_valueiter = tok_paramiter;
       tokenizer::iterator tok_checkiter = ++tok_valueiter;
+      ++tok_checkiter;
       // TODO: throw exception instead of ASSERT
-      ASSERT(tok_valueiter == params.end(),
-          "operator<< on MpqcParser_Parameters - missing value before ';'!");
-      ++tok_checkiter;
-      ASSERT(tok_checkiter == params.end(),
-          "operator<< on MpqcParser_Parameters - still tokens before ';'!");
-      DoLog(0) && (Log() << Verbose(0)
-          << "INFO: Token pair is " << *tok_paramiter << "," << *tok_valueiter << std::endl);
-      std::stringstream value(*tok_valueiter);
+      ASSERT(tok_paramiter != paramtokens.end(),
+          "operator<< on MpqcParser_Parameters - missing value before ' =' in token "+*tok_iter+"!");
+      ASSERT(tok_valueiter != paramtokens.end(),
+          "operator<< on MpqcParser_Parameters - missing value after ' =' in token "+*tok_iter+"!");
+      ASSERT(tok_checkiter == paramtokens.end(),
+          "operator<< on MpqcParser_Parameters - still more tokens after ' =' in token "+*tok_iter+":"
+          +*tok_checkiter+"!");
+      std::stringstream keystream(*tok_paramiter);
+      std::string key;
+      keystream >> ws >> key;
+      tokenizer ticklesstokens(*tok_valueiter, ticksep);
+      ASSERT(ticklesstokens.begin() != ticklesstokens.end(),
+          "operator<< on MpqcParser_Parameters - no tokens present after removing ticks in token "+*tok_valueiter+"!");
+      std::stringstream valuestream(*(ticklesstokens.begin()));
+      DoLog(2) && (Log() << Verbose(2)
+          << "INFO: Token pair is " << key << "," << valuestream.str() << std::endl);
 
       // TODO: throw exception instead of DoeLog()
-      if ((params.haveParam(*tok_paramiter))) {
-        params.setter(params.getParam(*tok_paramiter), value);
-      } else {
-        DoeLog(0) && (eLog() << Verbose(0)
-            << *tok_paramiter << " is not a valid parameter name!" << std::endl);
-      }
+      ASSERT(params.haveParam(key),
+          "operator >> on MpqcParser_Parameters - unknown parameter name '"
+          +key+"' with value "+valuestream.str()+"!");
+      if (params.haveParam(key))
+        params.setter(params.getParam(key), valuestream);
     } else {
       ist.setstate(std::ios::eofbit);
@@ -247 +256 @@
 {
   // TODO: throw exception instead of eLog()
-  try {
+//  try {
     params[theoryParam] = _theory;
-  } catch(const boost::bad_any_cast &) {
-    DoeLog(0) && (eLog() << Verbose(0)
-        << "MpqcParser_Parameters::setTheory() - could not set boolean!" << std::endl);
-  }
+//  } catch(const boost::bad_any_cast &) {
+//    DoeLog(0) && (eLog() << Verbose(0)
+//        << "MpqcParser_Parameters::setTheory() - could not set boolean!" << std::endl);
+//  }
 }
 
 void MpqcParser_Parameters::setIntegration(enum MpqcParser_Parameters::IntegrationMethod _integration){
   // TODO: throw exception instead of eLog()
-  try {
+//  try {
     params[integrationParam] = _integration;
-  } catch(const boost::bad_any_cast &) {
-    DoeLog(0) && (eLog() << Verbose(0)
-        << "MpqcParser_Parameters::setIntegration() - could not set boolean!" << std::endl);
-  }
+//  } catch(const boost::bad_any_cast &) {
+//    DoeLog(0) && (eLog() << Verbose(0)
+//        << "MpqcParser_Parameters::setIntegration() - could not set boolean!" << std::endl);
+//  }
 }
 
@@ -279 +288 @@
   enum IntegrationMethod value;
   // TODO: throw exception instead of eLog()
-  try {
+//  try {
     value = boost::any_cast<enum IntegrationMethod>(params[integrationParam]);
-  } catch(const boost::bad_any_cast &) {
-    DoeLog(0) && (eLog() << Verbose(0)
-        << "MpqcParser_Parameters::getIntegration() - could not convert "
-        +ParamNames[integrationParam]+" to enum IntegrationMethod!" << std::endl);
-  }
+//  } catch(const boost::bad_any_cast &) {
+//    DoeLog(0) && (eLog() << Verbose(0)
+//        << "MpqcParser_Parameters::getIntegration() - could not convert "
+//        +ParamNames[integrationParam]+" to enum IntegrationMethod!" << std::endl);
+//  }
   return value;
 }
@@ -293 +302 @@
   enum Theory value;
   // TODO: throw exception instead of eLog()
-  try {
+//  try {
     value = boost::any_cast<enum Theory>(params[theoryParam]);
-  } catch(const boost::bad_any_cast &) {
-    DoeLog(0) && (eLog() << Verbose(0)
-        << "MpqcParser_Parameters::getTheory() - could not convert "
-        +ParamNames[theoryParam]+" to enum Theory!" << std::endl);
-  }
+//  } catch(const boost::bad_any_cast &) {
+//    DoeLog(0) && (eLog() << Verbose(0)
+//        << "MpqcParser_Parameters::getTheory() - could not convert "
+//        +ParamNames[theoryParam]+" to enum Theory!" << std::endl);
+//  }
   return value;
 }
@@ -321 +330 @@
     case integrationParam:
       // TODO: throw exception instead of eLog()
-      try {
+//      try {
         Iindex = boost::any_cast<enum IntegrationMethod>(params[_param]);
-      } catch(const boost::bad_any_cast &) {
-        DoeLog(0) && (eLog() << Verbose(0)
-            << "MpqcParser_Parameters::getString() - could not convert "
-            +ParamNames[_param]+" to string!" << std::endl);
-      }
+//      } catch(const boost::bad_any_cast &) {
+//        DoeLog(0) && (eLog() << Verbose(0)
+//            << "MpqcParser_Parameters::getString() - could not convert "
+//            +ParamNames[_param]+" to string!" << std::endl);
+//      }
       value = IntegrationNames[Iindex];
       break;
     case theoryParam:
       // TODO: throw exception instead of eLog()
-      try {
+//      try {
         Tindex = boost::any_cast<enum Theory>(params[_param]);
-      } catch(const boost::bad_any_cast &) {
-        DoeLog(0) && (eLog() << Verbose(0)
-            << "MpqcParser_Parameters::getString() - could not convert "
-            +ParamNames[_param]+" to string!" << std::endl);
-      }
+//      } catch(const boost::bad_any_cast &) {
+//        DoeLog(0) && (eLog() << Verbose(0)
+//            << "MpqcParser_Parameters::getString() - could not convert "
+//            +ParamNames[_param]+" to string!" << std::endl);
+//      }
       value = TheoryNames[(enum Theory)Tindex];
       break;
     default:
       // TODO: throw exception instead of eLog()
-      try {
+//      try {
         value = boost::any_cast<std::string>(params[_param]);
-      } catch(const boost::bad_any_cast &) {
-        DoeLog(0) && (eLog() << Verbose(0)
-            << "MpqcParser_Parameters::getString() - could not convert "
-            +ParamNames[_param]+" to string!" << std::endl);
-      }
+//      } catch(const boost::bad_any_cast &) {
+//        DoeLog(0) && (eLog() << Verbose(0)
+//            << "MpqcParser_Parameters::getString() - could not convert "
+//            +ParamNames[_param]+" to string!" << std::endl);
+//      }
       break;
   }
@@ -362 +371 @@
     default:
       // TODO: throw exception instead of eLog()
-      try {
+//      try {
         value = boost::any_cast<int>(params[_param]);
-      } catch(const boost::bad_any_cast &) {
-        DoeLog(0) && (eLog() << Verbose(0)
-            << "MpqcParser_Parameters::getInt() - could not convert "
-            +ParamNames[_param]+" to int!" << std::endl);
-      }
+//      } catch(const boost::bad_any_cast &) {
+//        DoeLog(0) && (eLog() << Verbose(0)
+//            << "MpqcParser_Parameters::getInt() - could not convert "
+//            +ParamNames[_param]+" to int!" << std::endl);
+//      }
       break;
   }
@@ -378 +387 @@
   double value;
   // TODO: throw exception instead of eLog()
-  try {
+//  try {
     value = boost::any_cast<double>(params[_param]);
-  } catch(const boost::bad_any_cast &) {
-    DoeLog(0) && (eLog() << Verbose(0)
-        << "MpqcParser_Parameters::getDouble() - could not convert "
-        +ParamNames[_param]+" to double!" << std::endl);
-  }
+//  } catch(const boost::bad_any_cast &) {
+//    DoeLog(0) && (eLog() << Verbose(0)
+//        << "MpqcParser_Parameters::getDouble() - could not convert "
+//        +ParamNames[_param]+" to double!" << std::endl);
+//  }
   return value;
 }
@@ -392 +401 @@
   bool value;
   // TODO: throw exception instead of eLog()
-  try {
+//  try {
     value = boost::any_cast<bool>(params[_param]);
-  } catch(const boost::bad_any_cast &) {
-    DoeLog(0) && (eLog() << Verbose(0)
-        << "MpqcParser_Parameters::getBool() - could not convert "
-        +ParamNames[_param]+" to bool!" << std::endl);
-  }
+//  } catch(const boost::bad_any_cast &) {
+//    DoeLog(0) && (eLog() << Verbose(0)
+//        << "MpqcParser_Parameters::getBool() - could not convert "
+//        +ParamNames[_param]+" to bool!" << std::endl);
+//  }
   return value;
 }