Changeset e63edb

Timestamp:

Oct 22, 2014, 7:15:59 PM (10 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:

423449

Parents:

0516fd

git-author:

Frederik Heber <heber@…> (10/22/14 18:05:30)

git-committer:

Frederik Heber <heber@…> (10/22/14 19:15:59)

Message:

MEMFIX: PotentialTrainer::getFirstGraphwithSpecifiedElements() used olditer pointing nowhere.

• check for not checking the same key again was broken, causing the invalid read error. This is fixed by correcting the check.
• also fixed occurence in FitParticleChargesAction.

Location:

src

Files:

• Actions/PotentialAction/FitParticleChargesAction.cpp (modified) (1 diff)
• Potentials/PotentialTrainer.cpp (modified) (1 diff)

src/Actions/PotentialAction/FitParticleChargesAction.cpp

@@ -92 +92 @@
   HomologyContainer::const_key_iterator olditer = homologies.key_end();
   for (HomologyContainer::const_key_iterator iter =
-      homologies.key_begin(); iter != homologies.key_end(); olditer = iter++) {
+      homologies.key_begin(); iter != homologies.key_end();
+      iter = homologies.getNextKey(iter)) {
     // if it's the same as the old one, skip it
-    if (*olditer == *iter)
+    if (olditer == iter)
       continue;
+    else
+      olditer = iter;
     // if it's a new key, check if every element has the right number of counts
     Extractors::elementcounts_t::const_iterator countiter = counts_per_charge.begin();

src/Potentials/PotentialTrainer.cpp

@@ -187 +187 @@
   HomologyContainer::const_key_iterator olditer = homologies.key_end();
   for (HomologyContainer::const_key_iterator iter =
-      homologies.key_begin(); iter != homologies.key_end(); olditer = iter++) {
+      homologies.key_begin(); iter != homologies.key_end();
+      iter = homologies.getNextKey(iter)) {
     // if it's the same as the old one, skip it
-    if (*olditer == *iter)
+    if (olditer == iter)
       continue;
+    else
+      olditer = iter;
     // if it's a new key, check if every element has the right number of counts
     Extractors::elementcounts_t::const_iterator countiter = counts_per_charge.begin();