Changeset f83e26

Timestamp:

Sep 9, 2016, 5:23:11 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

2ae247

Parents:

d20335

git-author:

Frederik Heber <heber@…> (09/01/16 20:35:29)

git-committer:

Frederik Heber <heber@…> (09/09/16 17:23:11)

Message:

FIX: FragmentationResultContainer did not clear cycles on clear().

Location:

src/Fragmentation/Summation/Containers

Files:

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

src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp

@@ -50 +50 @@
 {
   OBSERVE;
-  ASSERT( ResultsType == BothRanges,
+  ASSERT( (ResultsType == BothRanges) || (keysets.KeySets.empty()),
       "FragmentationResultContainer::addFullResults() - mixing full and short range is not in the cards.");
   ASSERT( _keysets.KeySets.size() == _forcekeysets.KeySets.size(),
@@ -79 +79 @@
 {
   OBSERVE;
-  ASSERT( (ResultsType == ShortRangeOnly) || (keysets.KeySets.empty()) ,
+  ASSERT( (ResultsType == ShortRangeOnly) || (keysets.KeySets.empty()),
       "FragmentationResultContainer::addFullResults() - mixing full and short range is not in the cards.");
   ASSERT( _keysets.KeySets.size() == _forcekeysets.KeySets.size(),

src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp

@@ -126 +126 @@
     keysets.clear();
     forcekeysets.clear();
+    cycles.clear();
     shortrangedata.clear();
     summedshortrange.clear();