Changeset 6b3e5e for src

Timestamp:

Aug 28, 2014, 8:53:42 AM (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:

7ee21d

Parents:

96c7d2

git-author:

Frederik Heber <heber@…> (08/27/14 20:10:38)

git-committer:

Frederik Heber <heber@…> (08/28/14 08:53:42)

Message:

MEMFIX: PartialNucleiChargeFitter lost memory.

• operator() and constructMatrix() use heap memory to avoid always allocating memory for charge grids but did not always free'd the memory or allocated onto pointer with allocated memory.

File:

• src/Potentials/PartialNucleiChargeFitter.cpp (modified) (3 diffs)

src/Potentials/PartialNucleiChargeFitter.cpp

@@ -227 +227 @@
 PartialNucleiChargeFitter::~PartialNucleiChargeFitter()
 {
-  delete PotentialFromCharges;
+  if (PartialCharges != NULL)
+    delete PartialCharges;
+
+  if (PotentialFromCharges != NULL)
+    delete PotentialFromCharges;
 }
 
@@ -235 +239 @@
   const size_t rows = SampledPotential.getDimension();
   const size_t cols = positions.size();
+
+  // allocate memory for PotentialFromCharges
+  if (PotentialFromCharges != NULL) {
+    delete PotentialFromCharges;
+    PotentialFromCharges = NULL;
+  }
   PotentialFromCharges = new MatrixContent( rows, cols );
   // store step length per axis
@@ -285 +295 @@
 {
   // prepare PartialCharges
+  if (PartialCharges != NULL) {
+    delete PartialCharges;
+    PartialCharges = NULL;
+  }
   PartialCharges = new VectorContent(positions.size());