Changeset dfe8ef for src/unittests

Timestamp:

Mar 30, 2010, 6:52:14 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:

62c9c0

Parents:

f18185

git-author:

Frederik Heber <heber@…> (03/30/10 18:49:01)

git-committer:

Frederik Heber <heber@…> (03/30/10 18:52:14)

Message:

BUGFIX: CountHydrogenBridgeBonds() was half-broken, CountBondsOfThree() double-counted.

• CountBondsOfThree() was counting O-H molecules as having a H-O-H and also a O-H-O triple bond because of a missing break.
• CountHydrogenBridgeBonds() was broken in several places:
  • Checking for Hydrogen on the other oxygen atom is not part of the criteria by Marry, Rotenberg and Turq.
  • HydrogenFlag could have been set by previous atom making next hydrogen also a h-bridge bond.

Found thanks to newly implemented unit test CountBondsUnitTest.

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

Location:

src/unittests

Files:

• CountBondsUnitTest.cpp (added)
• CountBondsUnitTest.hpp (added)
• Makefile.am (modified) (2 diffs)

src/unittests/Makefile.am

@@ -11 +11 @@
   AnalysisPairCorrelationUnitTest \
   BondGraphUnitTest \
+  CountBondsUnitTest \
   GSLMatrixSymmetricUnitTest \
   GSLMatrixUnitTest \
@@ -46 +47 @@
 BondGraphUnitTest_SOURCES = bondgraphunittest.cpp bondgraphunittest.hpp
 BondGraphUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
+
+CountBondsUnitTest_SOURCES = CountBondsUnitTest.cpp CountBondsUnitTest.hpp
+CountBondsUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
 
 GSLMatrixSymmetricUnitTest_SOURCES = gslmatrixsymmetricunittest.cpp gslmatrixsymmetricunittest.hpp