Changeset 311da7b for src/Parser/MpqcParser.cpp

Timestamp:

Feb 10, 2011, 6:58:48 PM (15 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, Candidate_v1.7.0, 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:

b6b3b2

Parents:

4cbca0

git-author:

Frederik Heber <heber@…> (02/10/11 18:36:56)

git-committer:

Frederik Heber <heber@…> (02/10/11 18:58:48)

Message:

FIX: Changed MpqcParser.

• some ASSERTs were missing and showed up failure in parsings.
• in MpqcSection keywords molecule and basis are now ignored.
• BUGFIX: due to missing whitespacefilter most of the keys were actually not really parsed which lead to strange "A'" and ""A'"" behavior, because in unit test key was without whitespace, hence recognized (and there we switch theories from CLHF parsed file only), whereas in regression test key was not recognized.
• TESTFIX: ParserMpqcUnitTest - now checks whether MpqcParser_Parameters:: getInt() throws and also if ::operator>> throws in case of debugging.

File:

• src/Parser/MpqcParser.cpp (modified) (6 diffs)

src/Parser/MpqcParser.cpp

@@ -64 +64 @@
   boost::char_separator<char> sep("[]");
   boost::char_separator<char> angularsep("<>");
-  boost::char_separator<char> equalitysep("=");
+  boost::char_separator<char> equalitysep(" =");
   boost::char_separator<char> whitesep(" \t");
   ConvertTo<double> toDouble;
@@ -90 +90 @@
   //        throw MpqcParseException;
         tokenizer::iterator tok_iter = tokens.begin();
+        ASSERT(tok_iter != tokens.end(),
+            "MpqcParser::load() - missing token for MoleculeSection in line "+linestring+"!");
         std::stringstream whitespacefilter(*tok_iter++);
         std::string element;
-        whitespacefilter >> element;
+        whitespacefilter >> ws >> element;
+        ASSERT(tok_iter != tokens.end(),
+            "MpqcParser::load() - missing token for MoleculeSection in line "+linestring+"!");
         std::string vector = *tok_iter;
         tokenizer vectorcomponents(vector, whitesep);
@@ -111 +115 @@
     }
     if (MpqcSection) {
-      tokenizer tokens(linestring, equalitysep);
-      tokenizer::iterator tok_iter = tokens.begin();
-      std::stringstream whitespacefilter(*tok_iter++);
-      std::string key(*tok_iter++);
-      if (params.haveParam(key)) {
-        std::stringstream linestream(linestring);
-        linestream >> params;
-      } else if (linestring.find("mole<") != string::npos) { // get theory
+      if (linestring.find("mole<") != string::npos) { // get theory
         tokenizer tokens(linestring, angularsep);
         tokenizer::iterator tok_iter = tokens.begin();
-        std::string value(*(++tok_iter));
+        ++tok_iter;
+        ASSERT(tok_iter != tokens.end(),
+            "MpqcParser::load() - missing token in brackets<> for mole< in line "+linestring+"!");
+        std::string value(*tok_iter);
         std::stringstream linestream("theory = "+value);
         linestream >> params;
@@ -127 +127 @@
         tokenizer tokens(linestring, angularsep);
         tokenizer::iterator tok_iter = tokens.begin();
-        std::string value(*(++tok_iter));
+        ++tok_iter;
+        ASSERT(tok_iter != tokens.end(),
+            "MpqcParser::load() - missing token in brackets<> for integrals< in line "+linestring+"!");
+        std::string value(*tok_iter);
         std::stringstream linestream("integration = "+value);
         linestream >> params;
+      } else if ((linestring.find("molecule") == string::npos) && (linestring.find("basis") == string::npos)){
+        // molecule and basis must not be parsed in this section
+        tokenizer tokens(linestring, equalitysep);
+        tokenizer::iterator tok_iter = tokens.begin();
+        ASSERT(tok_iter != tokens.end(),
+            "MpqcParser::load() - missing token before '=' for MpqcSection in line "+linestring+"!");
+        std::stringstream whitespacefilter(*tok_iter);
+        std::string key;
+        whitespacefilter >> ws >> key;
+        if (params.haveParam(key)) {
+          std::stringstream linestream(linestring);
+          linestream >> params;
+        } else { // unknown keys are simply ignored as long as parser is incomplete
+          DoLog(2) && (Log() << Verbose(2) << "INFO: '"+key+"' is unknown and ignored." << std::endl);
+        }
       }
     }
@@ -135 +153 @@
       tokenizer tokens(linestring, equalitysep);
       tokenizer::iterator tok_iter = tokens.begin();
+      ASSERT(tok_iter != tokens.end(),
+          "MpqcParser::load() - missing token for BasisSection in line "+linestring+"!");
       std::string key(*tok_iter++);
+      ASSERT(tok_iter != tokens.end(),
+          "MpqcParser::load() - missing value for BasisSection after key "+key+" in line "+linestring+"!");
       std::string value(*tok_iter);
+      tok_iter++;
       // TODO: use exception instead of ASSERT
       ASSERT(tok_iter == tokens.end(),
@@ -148 +171 @@
       tokenizer tokens(linestring, equalitysep);
       tokenizer::iterator tok_iter = tokens.begin();
+      ASSERT(tok_iter != tokens.end(),
+          "MpqcParser::load() - missing token for AuxBasisSection in line "+linestring+"!");
       std::string key(*tok_iter++);
+      ASSERT(tok_iter != tokens.end(),
+          "MpqcParser::load() - missing value for BasisSection after key "+key+" in line "+linestring+"!");
       std::string value(*tok_iter);
+      tok_iter++;
       // TODO: use exception instead of ASSERT
       ASSERT(tok_iter == tokens.end(),