Changeset 40ec38 for src

Timestamp:

Sep 19, 2013, 8:23:52 PM (11 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:

671a47

Parents:

0c8056

git-author:

Frederik Heber <heber@…> (08/19/13 10:59:03)

git-committer:

Frederik Heber <heber@…> (09/19/13 20:23:52)

Message:

FIX: AnalysisBondsUnitTest did not check numbers numerically.

File:

• src/Analysis/unittests/AnalysisBondsUnitTest.cpp (modified) (1 diff)

src/Analysis/unittests/AnalysisBondsUnitTest.cpp

@@ -169 +169 @@
   // check bond lengths C-H
   MinMeanMaxBondDistanceBetweenElements(TestMolecule, hydrogen, carbon, Min, Mean, Max);
-  CPPUNIT_ASSERT_EQUAL( minbondlength , Min );
-  CPPUNIT_ASSERT_EQUAL( meanbondlength , Mean );
-  CPPUNIT_ASSERT_EQUAL( maxbondlength , Max );
+  CPPUNIT_ASSERT( fabs( minbondlength - Min ) < MYEPSILON);
+  CPPUNIT_ASSERT( fabs( meanbondlength - Mean ) < MYEPSILON);
+  CPPUNIT_ASSERT( fabs( maxbondlength - Max ) < MYEPSILON);
 
   // check that elements are symmetric, i.e. C-H == H-C
   MinMeanMaxBondDistanceBetweenElements(TestMolecule, carbon, hydrogen, Min2, Mean2, Max2);
-  CPPUNIT_ASSERT_EQUAL( Min , Min2 );
-  CPPUNIT_ASSERT_EQUAL( Mean , Mean2 );
-  CPPUNIT_ASSERT_EQUAL( Max , Max2 );
+  CPPUNIT_ASSERT( fabs( Min - Min2 ) < MYEPSILON);
+  CPPUNIT_ASSERT( fabs( Mean - Mean2 ) < MYEPSILON);
+  CPPUNIT_ASSERT( fabs( Max - Max2 ) < MYEPSILON);
 
   // check no bond case (no bonds H-H in system!)