Changeset c6394d for src

Timestamp:

Apr 26, 2010, 4:00:24 PM (15 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:

3b9e34

Parents:

85da4e

Message:

FIX: AnalysisCorrelationToSurfaceUnitTest has been broken since change of initialisizing bins to zero.

• test of binmap size in CorrelationToSurfaceCarbonBinNoRangeTest() has to find 9, not 2 bins (due to init). There are still only two non-zero bins.
• Shifted output of binmap in front of size() test as then the error can be spotted, otherwise execution is interrupted before binmap is output.

Signed-off-by: Frederik Heber <heber@…>

File:

• src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (2 diffs)

src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -181 +181 @@
   // put pair correlation into bins and check with no range
   binmap = BinData( surfacemap, 0.5, 0., 0. );
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, binmap->size() );
   OutputCorrelation ( (ofstream *)&cout, binmap );
+  CPPUNIT_ASSERT_EQUAL( (size_t)9, binmap->size() );
   // inside point is first and must have negative value
   tester = binmap->lower_bound(2.95); // start depends on the min value and
@@ -199 +199 @@
   // ... and check with [0., 2.] range
   binmap = BinData( surfacemap, 0.5, -2., 4. );
+  OutputCorrelation ( (ofstream *)&cout, binmap );
   CPPUNIT_ASSERT_EQUAL( (size_t)13, binmap->size() );
-  OutputCorrelation ( (ofstream *)&cout, binmap );
   // three outside points
   tester = binmap->lower_bound(3.);