Changeset b6b3b2 for src/Parser/MpqcParser.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.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(),