Changeset 27cfde

Timestamp:

Jun 18, 2012, 10:53:29 AM (13 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:

5b0581

Parents:

5a667d

git-author:

Frederik Heber <heber@…> (06/07/12 15:21:36)

git-committer:

Frederik Heber <heber@…> (06/18/12 10:53:29)

Message:

FIX: TremoloParser::makeUsedFieldsUnique() did not use given parameter.

Location:

src/Parser

Files:

• TremoloParser.cpp (modified) (2 diffs)
• TremoloParser.hpp (modified) (1 diff)

src/Parser/TremoloParser.cpp

@@ -196 +196 @@
  * @param fields usedFields to make unique while preserving order of appearance
  */
-void FormatParser< tremolo >::makeUsedFieldsUnique(usedFields_t &fields)
+void FormatParser< tremolo >::makeUsedFieldsUnique(usedFields_t &fields) const
 {
   // std::unique only removes if predecessor is equal, not over whole range, hence do it manually
-  usedFields_t temp_fields(usedFields_save);
+  usedFields_t temp_fields(fields);
   std::sort(temp_fields.begin(), temp_fields.end());
   usedFields_t::iterator it =
       std::unique(temp_fields.begin(), temp_fields.end()); // skips all duplicates in the vector
   temp_fields.erase(it, temp_fields.end());
-  usedFields_t usedfields(usedFields_save);
-  usedFields_save.clear();
-  usedFields_save.reserve(temp_fields.size());
+  usedFields_t usedfields(fields);
+  fields.clear();
+  fields.reserve(temp_fields.size());
   // now go through each usedFields entry, check if in temp_fields and remove there on first occurence
   for (usedFields_t::const_iterator iter = usedfields.begin();
@@ -213 +213 @@
         std::find(temp_fields.begin(), temp_fields.end(), *iter);
     if (uniqueiter != temp_fields.end()) {
-      usedFields_save.push_back(*iter);
+      fields.push_back(*iter);
       // add only once to ATOMDATA
       temp_fields.erase(uniqueiter);

src/Parser/TremoloParser.hpp

@@ -106 +106 @@
   void save_BoxLine(std::ostream* file) const;
   void distributeContinuousIds(const std::vector<atom *> &AtomList);
-  void makeUsedFieldsUnique(usedFields_t &fields);
+  void makeUsedFieldsUnique(usedFields_t &fields) const;
 
   /**