source: src/unittests/Makefile.am@ dfe8ef

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
Last change on this file since dfe8ef was dfe8ef, checked in by Frederik Heber <heber@…>, 15 years ago

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@…>
  • Property mode set to 100644
File size: 4.1 KB
RevLine 
[b9907c]1INCLUDES = -I$(top_srcdir)/src
2
[831a14]3AM_LDFLAGS = $(CPPUNIT_LIBS) -ldl
4AM_CXXFLAGS = $(CPPUNIT_CFLAGS)
[be90f1]5
[9fb860]6TESTS = \
7 ActOnAllUnitTest \
8 AnalysisBondsUnitTests \
9 AnalysisCorrelationToPointUnitTest \
10 AnalysisCorrelationToSurfaceUnitTest \
11 AnalysisPairCorrelationUnitTest \
12 BondGraphUnitTest \
[dfe8ef]13 CountBondsUnitTest \
[fc3b67]14 GSLMatrixSymmetricUnitTest \
15 GSLMatrixUnitTest \
[9fb860]16 GSLVectorUnitTest \
17 InfoUnitTest \
[f60610]18 LinearSystemOfEquationsUnitTest \
[9fb860]19 ListOfBondsUnitTest \
20 LogUnitTest \
21 MemoryUsageObserverUnitTest \
22 MemoryAllocatorUnitTest \
23 StackClassUnitTest \
24 TesselationUnitTest \
[e9c677]25 Tesselation_BoundaryTriangleUnitTest \
26 Tesselation_InOutsideUnitTest \
[9fb860]27 VectorUnitTest
28
[be90f1]29check_PROGRAMS = $(TESTS)
[831a14]30noinst_PROGRAMS = $(TESTS)
[b9907c]31
[e138de]32ActOnAllUnitTest_SOURCES = ../test/ActOnAllTest.hpp ActOnAllUnitTest.cpp ActOnAllUnitTest.hpp
[31a6af]33ActOnAllUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[c111db]34
[96c961]35AnalysisBondsUnitTests_SOURCES = analysisbondsunittest.cpp analysisbondsunittest.hpp
[31a6af]36AnalysisBondsUnitTests_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[96c961]37
[c4d4df]38AnalysisCorrelationToPointUnitTest_SOURCES = analysis_correlation.hpp AnalysisCorrelationToPointUnitTest.cpp AnalysisCorrelationToPointUnitTest.hpp
[31a6af]39AnalysisCorrelationToPointUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[c4d4df]40
41AnalysisCorrelationToSurfaceUnitTest_SOURCES = analysis_correlation.hpp AnalysisCorrelationToSurfaceUnitTest.cpp AnalysisCorrelationToSurfaceUnitTest.hpp
[31a6af]42AnalysisCorrelationToSurfaceUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[c4d4df]43
44AnalysisPairCorrelationUnitTest_SOURCES = analysis_correlation.hpp AnalysisPairCorrelationUnitTest.cpp AnalysisPairCorrelationUnitTest.hpp
[31a6af]45AnalysisPairCorrelationUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[c111db]46
[b70721]47BondGraphUnitTest_SOURCES = bondgraphunittest.cpp bondgraphunittest.hpp
[31a6af]48BondGraphUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[46ea3b]49
[dfe8ef]50CountBondsUnitTest_SOURCES = CountBondsUnitTest.cpp CountBondsUnitTest.hpp
51CountBondsUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
52
[9fb860]53GSLMatrixSymmetricUnitTest_SOURCES = gslmatrixsymmetricunittest.cpp gslmatrixsymmetricunittest.hpp
54GSLMatrixSymmetricUnitTest_LDADD = ../libgslwrapper.a
55
56GSLMatrixUnitTest_SOURCES = gslmatrixunittest.cpp gslmatrixunittest.hpp
57GSLMatrixUnitTest_LDADD = ../libgslwrapper.a
58
59GSLVectorUnitTest_SOURCES = gslvectorunittest.cpp gslvectorunittest.hpp
60GSLVectorUnitTest_LDADD = ../libgslwrapper.a
61
[8725ed]62InfoUnitTest_SOURCES = infounittest.cpp infounittest.hpp
[31a6af]63InfoUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[8725ed]64
[9fb860]65LinearSystemOfEquationsUnitTest_SOURCES = linearsystemofequationsunittest.cpp linearsystemofequationsunittest.hpp
66LinearSystemOfEquationsUnitTest_LDADD = ../libgslwrapper.a ../libmolecuilder.a
67
[266237]68ListOfBondsUnitTest_SOURCES = listofbondsunittest.cpp listofbondsunittest.hpp
[31a6af]69ListOfBondsUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[266237]70
[7326b2]71LogUnitTest_SOURCES = logunittest.cpp logunittest.hpp
[31a6af]72LogUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[7326b2]73
[e138de]74MemoryAllocatorUnitTest_SOURCES = memoryallocatorunittest.cpp memoryallocatorunittest.hpp
[31a6af]75MemoryAllocatorUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[be90f1]76
[e138de]77MemoryUsageObserverUnitTest_SOURCES = memoryusageobserverunittest.cpp memoryusageobserverunittest.hpp
[31a6af]78MemoryUsageObserverUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[831a14]79
[e138de]80StackClassUnitTest_SOURCES = stackclassunittest.cpp stackclassunittest.hpp
[31a6af]81StackClassUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[d96277]82
[c15ca2]83TesselationUnitTest_SOURCES = tesselationunittest.cpp tesselationunittest.hpp
[31a6af]84TesselationUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[c15ca2]85
[e9c677]86Tesselation_BoundaryTriangleUnitTest_SOURCES = tesselation_boundarytriangleunittest.cpp tesselation_boundarytriangleunittest.hpp
87Tesselation_BoundaryTriangleUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
88
89Tesselation_InOutsideUnitTest_SOURCES = tesselation_insideoutsideunittest.cpp tesselation_insideoutsideunittest.hpp
90Tesselation_InOutsideUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[c15ca2]91
[e138de]92VectorUnitTest_SOURCES = vectorunittest.cpp vectorunittest.hpp
[31a6af]93VectorUnitTest_LDADD = ../libmolecuilder.a ../libgslwrapper.a
[d96277]94
95
[831a14]96#AUTOMAKE_OPTIONS = parallel-tests
[7326b2]97
Note: See TracBrowser for help on using the repository browser.