Changeset 62c9c0 for src/unittests/CountBondsUnitTest.cpp

Timestamp:

Apr 1, 2010, 9:35:42 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:

388049

Parents:

dfe8ef

Message:

Added output of test cases for visualization. Is commented out though.

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

File:

• src/unittests/CountBondsUnitTest.cpp (modified) (8 diffs)

src/unittests/CountBondsUnitTest.cpp

@@ -140 +140 @@
 };
 
+void OutputTestMolecule(molecule *mol, const char *name)
+{
+  ofstream output(name);
+  mol->OutputXYZ(&output);
+  output.close();
+}
+
 /** UnitTest for CountBondsTest::HydrogenBridgeBondsTest().
  */
@@ -148 +155 @@
     mirror[i] = -1.;
   Vector Translator;
+
+  //OutputTestMolecule(TestMolecule1, "testmolecule1.xyz");
+
   // offset of (3,0,0), hence angles are (104.5, 0, 75.5, 180) < 30
   Translator.Init(3,0,0);
@@ -153 +163 @@
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-1.xyz");
   Translator.Init(-3,0,0);
   TestMolecule2->Translate(&Translator);
@@ -160 +171 @@
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-2.xyz");
   Translator.Init(0,-3,0);
   TestMolecule2->Translate(&Translator);
@@ -168 +180 @@
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-3.xyz");
   Translator.Init(0,3,0);
   TestMolecule2->Translate(&Translator);
@@ -176 +189 @@
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-4.xyz");
   Translator.Init(-2,-1,0);
   TestMolecule2->Translate(&Translator);
@@ -183 +197 @@
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-5.xyz");
   Translator.Init(0,0,-3);
   TestMolecule2->Translate(&Translator);
@@ -191 +206 @@
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-6.xyz");
   Translator.Init(3,0,0);
   TestMolecule2->Translate(&Translator);