Changeset 33f9f7 for src/ActOnAllUnitTest.cpp

Timestamp:

Oct 5, 2009, 8:51:24 PM (16 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:

eaee7f

Parents:

13a574

Message:

Member functions of Vector class may be called while going over an iteration of a list containing Vectors, thanks to member function pointers.

• Unit test ActOnAllTest is the basic class for showing, how we can use any member function of Vector:: and make it act globally over a list of vectors.
• this is incorporated into the definition of class molecule for the vectors contained in the atoms chained list.

File:

• src/ActOnAllUnitTest.cpp (modified) (2 diffs)

src/ActOnAllUnitTest.cpp

@@ -31 +31 @@
   temp = new Vector(0,0,1);
   VL.AddVector(temp);
+  Ref = VL;
 };
 
@@ -39 +40 @@
 };
 
+/** UnitTest for VectorList::ActOnAllVectors() and Vector::AddVector(), Vector::SubtractVector(),
+ */
+void ActOnAllTest::AddSubtractTest()
+{
+  const Vector test(1.,0.,0.);
+
+  // adding, subtracting
+  VL.ActOnAllVectors( &Vector::AddVector, &test );
+  CPPUNIT_ASSERT_EQUAL( VL == Ref , false );
+  VL.ActOnAllVectors( &Vector::SubtractVector, &test );
+  CPPUNIT_ASSERT_EQUAL( VL == Ref , true );
+};
+
 /** UnitTest for VectorList::ActOnAllVectors()
  */
-void ActOnAllTest::ListTest()
+void ActOnAllTest::ScaleTest()
 {
-  CPPUNIT_ASSERT_EQUAL( true, true );
+  double factor=2.;
+  double inverse=1./2.;
+
+  // scaling by value
+  VL.ActOnAllVectors( (void (Vector::*)(double)) &Vector::Scale, 2. );
+  CPPUNIT_ASSERT_EQUAL( VL == Ref , false );
+
+  VL.ActOnAllVectors( (void (Vector::*)(double)) &Vector::Scale, 0.5 );
+  CPPUNIT_ASSERT_EQUAL( VL == Ref , true );
+
+  // scaling by ref
+  VL.ActOnAllVectors( (void (Vector::*)(double *)) &Vector::Scale, &factor );
+  CPPUNIT_ASSERT_EQUAL( VL == Ref , false );
+
+  VL.ActOnAllVectors( (void (Vector::*)(double *)) &Vector::Scale, &inverse );
+  CPPUNIT_ASSERT_EQUAL( VL == Ref , true );
+
+  // scaling by three values
+  double *factors = Malloc<double>(NDIM, "ActOnAllTest::ScaleTest - factors");
+  double *inverses = Malloc<double>(NDIM, "ActOnAllTest::ScaleTest - inverses");
+  for (int i=0;i<NDIM;++i) {
+    factors[i] = 2.;
+    inverses[i] = 1./factors[i];
+  }
+  VL.ActOnAllVectors( (void (Vector::*)(double **)) &Vector::Scale, &factors );
+  CPPUNIT_ASSERT_EQUAL( VL == Ref , false );
+
+  VL.ActOnAllVectors( (void (Vector::*)(double **)) &Vector::Scale, &inverses );
+  CPPUNIT_ASSERT_EQUAL( VL == Ref , true );
 };
+
+/** UnitTest for VectorList::ActOnAllVectors() and Vector::MakeNormalVector()
+ */
+void ActOnAllTest::NormalizeTest()
+{
+  const Vector xaxis(1.,0.,0.);
+  const Vector yaxis(0.,1.,0.);
+
+  // normalize with respect to x and y axis
+  bool (Vector::*f)(const Vector *, const Vector *) = &Vector::MakeNormalVector;
+  VL.ActOnAllVectors( f, &xaxis, &yaxis );
+  CPPUNIT_ASSERT_EQUAL( VL == Ref , false );
+
+  // check that x and y components are zero
+  for (ListOfVectors::iterator Runner = VL.Vectors.begin(); Runner != VL.Vectors.end(); Runner++) {
+    CPPUNIT_ASSERT_EQUAL( (*Runner)->x[0] , 0. );
+    CPPUNIT_ASSERT_EQUAL( (*Runner)->x[1] , 0. );
+  }
+};
+
 
 /********************************************** Main routine **************************************/