Changeset bfd839 for src/unittests


Ignore:
Timestamp:
May 27, 2010, 9:17:11 AM (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:
b32dbb
Parents:
f2f4ae
Message:

Changed and added counting of hydrogen bonds to menu.

  • CountHydrogenBonds() now receives two interface elements. This was needed to overcome double-couting in CSH-experiments.
  • Unit test CountHBonds has been changed accordingly, but not test for the new feature has been added.
  • case 'H' in builder.cpp is now used for counting hydrogen bonds not for giving help screen
  • option has been added to MeasureAtoms() menu

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

File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/unittests/CountBondsUnitTest.cpp

    rf2f4ae rbfd839  
    167167  Translator  = Vector(3,0,0);
    168168  TestMolecule2->Translate(&Translator);
    169   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
    170   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen) );
     169  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
     170  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen, NULL) );
    171171  //OutputTestMolecule(TestMolecule2, "testmolecule2-1.xyz");
    172172  Translator = Vector(-3,0,0);
    … …  
    176176  Translator = Vector(0,3,0);
    177177  TestMolecule2->Translate(&Translator);
    178   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
     178  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    179179  //OutputTestMolecule(TestMolecule2, "testmolecule2-2.xyz");
    180180  Translator = Vector(0,-3,0);
    … …  
    185185  TestMolecule2->Scale((const double ** const)&mirror);
    186186  TestMolecule2->Translate(&Translator);
    187   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
     187  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    188188  //OutputTestMolecule(TestMolecule2, "testmolecule2-3.xyz");
    189189  Translator = Vector(0,3,0);
    … …  
    194194  Translator = Vector(2,1,0);
    195195  TestMolecule2->Translate(&Translator);
    196   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
     196  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    197197  //OutputTestMolecule(TestMolecule2, "testmolecule2-4.xyz");
    198198  Translator = Vector(-2,-1,0);
    … …  
    202202  Translator = Vector(0,0,3);
    203203  TestMolecule2->Translate(&Translator);
    204   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
     204  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    205205  //OutputTestMolecule(TestMolecule2, "testmolecule2-5.xyz");
    206206  Translator = Vector(0,0,-3);
    … …  
    211211  TestMolecule2->Scale((const double ** const)&mirror);
    212212  TestMolecule2->Translate(&Translator);
    213   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
     213  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    214214  //OutputTestMolecule(TestMolecule2, "testmolecule2-6.xyz");
    215215  Translator = Vector(3,0,0);
    … …  
    221221  TestMolecule2->Scale((const double ** const)&mirror);
    222222  TestMolecule2->Translate(&Translator);
    223   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
     223  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    224224  //OutputTestMolecule(TestMolecule2, "testmolecule2-7.xyz");
    225225  Translator = Vector(-3,0,0);
    … …  
    232232  TestMolecule2->Translate(&Translator);
    233233  //OutputTestMolecule(TestMolecule2, "testmolecule2-8.xyz");
    234   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
     234  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
    235235  Translator = Vector(0,-3,0);
    236236  TestMolecule2->Translate(&Translator);
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