Changeset 7daf73 for src/LinkedCell/unittests

Timestamp:

Feb 9, 2016, 7:11:37 AM (9 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:

45b45d

Parents:

87cadb

git-author:

Frederik Heber <heber@…> (02/08/16 15:07:21)

git-committer:

Frederik Heber <heber@…> (02/09/16 07:11:37)

Message:

LinkedCell's LinkedList is now a vector and no longer a set.

• this was causing conflicts in tests as the order of the atoms/TesselPoints in the LinkedList returned by getAllNeighbors() would depend on the order in memory and not on the geometrical ordering or on the ids.
• TESTFIX: needed to replace use of insert() in (unit)tests by push_back. But all in all only Molecules Removal regression test's pdb file is affected.

Location:

src/LinkedCell/unittests

Files:

• LinkedCellUnitTest.cpp (modified) (1 diff)
• LinkedCell_ViewUnitTest.cpp (modified) (2 diffs)

src/LinkedCell/unittests/LinkedCellUnitTest.cpp

@@ -81 +81 @@
 
   // add a point
-  cell->insert(Walker);
+  cell->push_back(Walker);
   CPPUNIT_ASSERT_EQUAL((size_t)1, cell->size());
 

src/LinkedCell/unittests/LinkedCell_ViewUnitTest.cpp

@@ -140 +140 @@
   for (PointSet::const_iterator iter = NodeList.begin(); iter != NodeList.end(); ++iter)
     if (center.DistanceSquared((*iter)->getPosition()) <= distance*distance) {
-      ComparisonList.insert(*iter);
+      ComparisonList.push_back(*iter);
       //std::cout << **iter << " is inside of " << center << " plus " << distance << "." << std::endl;
     }
@@ -177 +177 @@
   for (PointSet::const_iterator iter = NodeList.begin(); iter != NodeList.end(); ++iter)
     if (center.DistanceSquared((*iter)->getPosition()) <= distance*distance) {
-      ComparisonList.insert(*iter);
+      ComparisonList.push_back(*iter);
       //std::cout << **iter << " is inside of " << center << " plus " << distance << "." << std::endl;
     }