Changeset fc41df for src

Timestamp:

Dec 14, 2012, 1:02:50 PM (12 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:

3b75c2

Parents:

05e2ed

git-author:

Frederik Heber <heber@…> (10/25/12 08:40:00)

git-committer:

Frederik Heber <heber@…> (12/14/12 13:02:50)

Message:

FIX: TremoloParser::readAtomDataLine now uses const ref word and const_iterator for usedFields_load.

File:

• src/Parser/TremoloParser.cpp (modified) (8 diffs)

src/Parser/TremoloParser.cpp

@@ -629 +629 @@
   ASSERT(tokens.begin() != tokens.end(),
       "FormatParser< tremolo >::readAtomDataLine - empty string, need at least ' '!");
-  tokenizer::iterator tok_iter = tokens.begin();
+  tokenizer::const_iterator tok_iter = tokens.begin();
   // then associate each token to each file
-  for (usedFields_t::const_iterator it = usedFields_load.begin(); it < usedFields_load.end(); it++) {
+  for (usedFields_t::const_iterator it = usedFields_load.begin(); it != usedFields_load.end(); it++) {
     const std::string keyName = it->substr(0, it->find("="));
     currentField = knownKeys[keyName];
-    const std::string word = *tok_iter;
+    ASSERT(tok_iter != tokens.end(),
+        "FormatParser< tremolo >::readAtomDataLine - too few entries in line '"+line+"'!");
+    const std::string &word = *tok_iter;
     LOG(4, "INFO: Parsing key " << keyName << " with remaining data " << word);
     switch (currentField) {
@@ -641 +643 @@
         for (int i=0;i<NDIM;i++) {
           ASSERT(tok_iter != tokens.end(), "FormatParser< tremolo >::readAtomDataLine() - no value for x["+toString(i)+"]!");
-          LOG(4, "INFO: Parsing key " << keyName << " with next token " << *tok_iter);
-          newAtom->set(i, toDouble(*tok_iter));
+          LOG(4, "INFO: Parsing key " << keyName << " with next token " << word);
+          newAtom->set(i, toDouble(word));
           tok_iter++;
         }
@@ -650 +652 @@
         for (int i=0;i<NDIM;i++) {
           ASSERT(tok_iter != tokens.end(), "FormatParser< tremolo >::readAtomDataLine() - no value for u["+toString(i)+"]!");
-          LOG(4, "INFO: Parsing key " << keyName << " with next token " << *tok_iter);
-          tempVector[i] = toDouble(*tok_iter);
+          LOG(4, "INFO: Parsing key " << keyName << " with next token " << word);
+          tempVector[i] = toDouble(word);
           tok_iter++;
         }
@@ -660 +662 @@
         for (int i=0;i<NDIM;i++) {
           ASSERT(tok_iter != tokens.end(), "FormatParser< tremolo >::readAtomDataLine() - no value for F["+toString(i)+"]!");
-          LOG(4, "INFO: Parsing key " << keyName << " with next token " << *tok_iter);
-          tempVector[i] = toDouble(*tok_iter);
+          LOG(4, "INFO: Parsing key " << keyName << " with next token " << word);
+          tempVector[i] = toDouble(word);
           tok_iter++;
         }
@@ -669 +671 @@
       {
         ASSERT(tok_iter != tokens.end(), "FormatParser< tremolo >::readAtomDataLine() - no value for "+keyName+"!");
-        LOG(4, "INFO: Parsing key " << keyName << " with next token " << *tok_iter);
+        LOG(4, "INFO: Parsing key " << keyName << " with next token " << word);
         std::string element;
         try {
-          element = knownTypes.getType(*tok_iter);
+          element = knownTypes.getType(word);
         } catch(IllegalParserKeyException) {
           // clean up
           World::getInstance().destroyAtom(newAtom);
           // give an error
-          ELOG(0, "TremoloParser: I do not understand the element token " << *tok_iter << ".");
+          ELOG(0, "TremoloParser: I do not understand the element token " << word << ".");
+          return;
         }
         // put type name into container for later use
-        atomInfo->set(currentField, *tok_iter);
-        LOG(4, "INFO: Parsing element " << (*tok_iter) << " as " << element << " according to KnownTypes.");
+        atomInfo->set(currentField, word);
+        LOG(4, "INFO: Parsing element " << (word) << " as " << element << " according to KnownTypes.");
         tok_iter++;
         newAtom->setType(World::getInstance().getPeriode()->FindElement(element));
@@ -689 +692 @@
       case TremoloKey::Id :
         ASSERT(tok_iter != tokens.end(), "FormatParser< tremolo >::readAtomDataLine() - no value for "+keyName+"!");
-        LOG(4, "INFO: Parsing key " << keyName << " with next token " << *tok_iter);
-        associateLocaltoGlobalId(toInt(*tok_iter), atomid);
+        LOG(4, "INFO: Parsing key " << keyName << " with next token " << word);
+        associateLocaltoGlobalId(toInt(word), atomid);
         tok_iter++;
         break;
@@ -696 +699 @@
         for (int i=0;i<atoi(it->substr(it->find("=") + 1, 1).c_str());i++) {
           ASSERT(tok_iter != tokens.end(), "FormatParser< tremolo >::readAtomDataLine() - no value for "+keyName+"!");
-          LOG(4, "INFO: Parsing key " << keyName << " with next token " << *tok_iter);
-          lineStream << *tok_iter << "\t";
+          LOG(4, "INFO: Parsing key " << keyName << " with next token " << word);
+          lineStream << word << "\t";
           tok_iter++;
         }
@@ -705 +708 @@
       case TremoloKey::charge :
         ASSERT(tok_iter != tokens.end(), "FormatParser< tremolo >::readAtomDataLine() - no value for "+keyName+"!");
-        LOG(4, "INFO: Parsing key " << keyName << " with next token " << *tok_iter);
-        atomInfo->set(currentField, *tok_iter);
-        newAtom->setCharge(boost::lexical_cast<double>(*tok_iter));
+        LOG(4, "INFO: Parsing key " << keyName << " with next token " << word);
+        atomInfo->set(currentField, word);
+        newAtom->setCharge(boost::lexical_cast<double>(word));
         tok_iter++;
         break;
       default :
         ASSERT(tok_iter != tokens.end(), "FormatParser< tremolo >::readAtomDataLine() - no value for "+keyName+"!");
-        LOG(4, "INFO: Parsing key " << keyName << " with next token " << *tok_iter);
-        atomInfo->set(currentField, *tok_iter);
+        LOG(4, "INFO: Parsing key " << keyName << " with next token " << word);
+        atomInfo->set(currentField, word);
         tok_iter++;
         break;