Changeset 09806a for src/Fragmentation

Timestamp:

Aug 20, 2014, 12:59:14 PM (11 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:

e9e86f

Parents:

fe77df

git-author:

Frederik Heber <heber@…> (08/17/14 20:54:27)

git-committer:

Frederik Heber <heber@…> (08/20/14 12:59:14)

Message:

FIX: Interfragmenter had iter collision.

File:

• src/Fragmentation/Interfragmenter.cpp (modified) (2 diffs)

src/Fragmentation/Interfragmenter.cpp

@@ -136 +136 @@
     // create a lookup specific to this fragment
     atomkeyset_t fragmentmap;
-    for (candidates_t::const_iterator iter = candidates.begin();
-        iter != candidates.end(); ++iter) {
-      const atom * _atom = *iter;
+    for (candidates_t::const_iterator candidateiter = candidates.begin();
+        candidateiter != candidates.end(); ++candidateiter) {
+      const atom * _atom = *candidateiter;
       atomkeyset_t::const_iterator iter = atomkeyset.find(_atom);
       ASSERT( iter != atomkeyset.end(),
@@ -153 +153 @@
       const atom *_atom = *candidateiter;
       LOG(3, "DEBUG: Current candidate is " << *_atom << ".");
-      atomkeyset_t::iterator iter = fragmentmap.find(_atom);
-      ASSERT( iter != fragmentmap.end(),
+      atomkeyset_t::iterator finditer = fragmentmap.find(_atom);
+      ASSERT( finditer != fragmentmap.end(),
           "Interfragmenter::operator() - could not find atom "
           +toString(_atom->getId())+" in fragment specific lookup.");
-      keysets_t &othersets = iter->second;
+      keysets_t &othersets = finditer->second;
       keysets_t::iterator otheriter = othersets.begin();
       while (otheriter != othersets.end()) {