Changeset fe238c for src/unittests/CountBondsUnitTest.cpp

Timestamp:

Apr 1, 2010, 6:52:09 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:

734816

Parents:

388049

Message:

Enhanced CountHydrogenBridgeBonds() a bit.

• new functions CheckHydrogenBridgeBondAngle() and CalculateAngle()
• CountHydrogenBridgeBonds() now discards when two oxygen show each both a hydrogen (two test cases in CountBondsUnitTest.cpp for this)
• this however also no effect over the criteria by Marry, Rotenberg and Turq.

File:

• src/unittests/CountBondsUnitTest.cpp (modified) (7 diffs)

src/unittests/CountBondsUnitTest.cpp

@@ -159 +159 @@
   //OutputTestMolecule(TestMolecule1, "testmolecule1.xyz");
 
-  // offset of (3,0,0), hence angles are (104.5, 0, 75.5, 180) < 30
+  cout << "Case 1: offset of (3,0,0), hence angles are (104.5, 0, 75.5, 180) < 30." << endl;
   Translator.Init(3,0,0);
   TestMolecule2->Translate(&Translator);
@@ -168 +168 @@
   TestMolecule2->Translate(&Translator);
 
-  // offset of (0,3,0), hence angle are (14.5, 165.5, 90) < 30 (only three, because other 90 is missing due to first H01 only fulfilling H-bond criteria)
+  cout << "Case 2: offset of (0,3,0), hence angle are (14.5, 165.5, 90) < 30 (only three, because other 90 is missing due to first H01 only fulfilling H-bond criteria)." << endl;
   Translator.Init(0,3,0);
   TestMolecule2->Translate(&Translator);
@@ -176 +176 @@
   TestMolecule2->Translate(&Translator);
 
-  // offset of (0,-3,0) and mirror, hence angle are (165.5, 90, 165.5, 90) > 30
+  cout << "Case 3: offset of (0,-3,0) and mirror, hence angle are (165.5, 90, 165.5, 90) > 30." << endl;
   Translator.Init(0,-3,0);
   TestMolecule2->Scale((const double ** const)&mirror);
@@ -186 +186 @@
   TestMolecule2->Scale((const double ** const)&mirror);
 
-  // offset of (2,1,0), hence angle are (78, 26.6, 102, 153.4) < 30
+  cout << "Case 4: offset of (2,1,0), hence angle are (78, 26.6, 102, 153.4) < 30." << endl;
   Translator.Init(2,1,0);
   TestMolecule2->Translate(&Translator);
@@ -194 +194 @@
   TestMolecule2->Translate(&Translator);
 
-  // offset of (0,0,3), hence angle are (90, 90, 90, 90) > 30
+  cout << "Case 5: offset of (0,0,3), hence angle are (90, 90, 90, 90) > 30." << endl;
   Translator.Init(0,0,3);
   TestMolecule2->Translate(&Translator);
@@ -202 +202 @@
   TestMolecule2->Translate(&Translator);
 
-  // offset of (-3,0,0) and mirror, hence angle are (75.5, 180, 104.5, 180) > 30
+  cout << "Case 6: offset of (-3,0,0) and mirror, hence angle are (75.5, 180, 104.5, 180) > 30." << endl;
   Translator.Init(-3,0,0);
   TestMolecule2->Scale((const double ** const)&mirror);
@@ -211 +211 @@
   TestMolecule2->Translate(&Translator);
   TestMolecule2->Scale((const double ** const)&mirror);
+
+  cout << "Case 7: offset of (3,0,0) and mirror, hence angles are (104.5, 0, 104.5, 0) < 30, but interfering hydrogens." << endl;
+  Translator.Init(3,0,0);
+  TestMolecule2->Scale((const double ** const)&mirror);
+  TestMolecule2->Translate(&Translator);
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-7.xyz");
+  Translator.Init(-3,0,0);
+  TestMolecule2->Translate(&Translator);
+  TestMolecule2->Scale((const double ** const)&mirror);
+
+  cout << "Case 8: offset of (0,3,0), hence angle are (14.5, 90, 14.5, 90) < 30, but interfering hydrogens." << endl;
+  Translator.Init(0,3,0);
+  TestMolecule2->Scale((const double ** const)&mirror);
+  TestMolecule2->Translate(&Translator);
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-8.xyz");
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  Translator.Init(0,-3,0);
+  TestMolecule2->Translate(&Translator);
+  TestMolecule2->Scale((const double ** const)&mirror);
+
   delete(mirror);
 };