Changeset 33f9f7

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.

Location:

src

Files:

• ActOnAllUnitTest.cpp (modified) (2 diffs)
• ActOnAllUnitTest.hpp (modified) (2 diffs)
• ActOnAlltest.hpp (modified) (2 diffs)
• Makefile.am (modified) (1 diff)
• molecules.hpp (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 **************************************/

src/ActOnAllUnitTest.hpp

@@ -18 +18 @@
 {
     CPPUNIT_TEST_SUITE( ActOnAllTest) ;
-    CPPUNIT_TEST ( ListTest );
+    CPPUNIT_TEST ( AddSubtractTest );
+    CPPUNIT_TEST ( ScaleTest );
+    CPPUNIT_TEST ( NormalizeTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -24 +26 @@
       void setUp();
       void tearDown();
-      void ListTest();
-
+      void AddSubtractTest();
+      void ScaleTest();
+      void NormalizeTest();
 
 private:
       class VectorList VL;
+      class VectorList Ref;
 };
 

src/ActOnAlltest.hpp

@@ -20 +20 @@
 public:
   VectorList();
+  VectorList(VectorList &ref);
   ~VectorList();
 
@@ -25 +26 @@
   void EmptyList();
 
-  template <T> void ActOnAllVectors( void (*f)(T) )
+  template <typename res, typename T> void ActOnAllVectors( res (Vector::*f)(T), T t );
+  template <typename res, typename T, typename U> void ActOnAllVectors( res (Vector::*f)(T, U), T t, U u );
+  template <typename res, typename T, typename U, typename V> void ActOnAllVectors( res (Vector::*f)(T, U, V), T t, U u, V v);
 
-private:
+  bool operator == (VectorList &rhs);
+  VectorList& operator = (VectorList &ref);
+
+//private:
   ListOfVectors Vectors;
 };
 
-template <T> void VectorList::ActOnAllVectors( void (*f)(T) )
+
+VectorList::VectorList() { };
+VectorList::VectorList(VectorList &ref)
 {
-  for (ListOfVectors::iterator Runner = Vectors.begin(); Runner != Vectors.end(); Runner++)
-    f(T);
+  ref.EmptyList();
+  for (ListOfVectors::iterator Runner = Vectors.begin(); Runner != Vectors.end(); Runner++) {
+    ref.Vectors.push_back(new Vector (**Runner));
+  }
+};
+
+VectorList & VectorList::operator = (VectorList &ref)
+{
+  EmptyList();
+  for (ListOfVectors::iterator Runner = ref.Vectors.begin(); Runner != ref.Vectors.end(); Runner++) {
+    Vectors.push_back(new Vector (**Runner));
+  }
+  return *this;
+};
+
+bool VectorList::operator == (VectorList &rhs)
+{
+  bool status = true;
+  ListOfVectors::iterator lRunner = Vectors.begin();
+  ListOfVectors::iterator rRunner = rhs.Vectors.begin();
+  for (;(lRunner != Vectors.end()) && (rRunner != rhs.Vectors.end()); lRunner++, rRunner++) {
+    //cout << **lRunner << " == " << **rRunner << endl;
+    status = status && (**lRunner == **rRunner);
+  }
+  return status;
+};
+
+VectorList::~VectorList() { };
+
+template <typename res, typename T> void VectorList::ActOnAllVectors( res (Vector::*f)(T), T t )
+{
+  Vector *test = NULL;
+  for (ListOfVectors::iterator Runner = Vectors.begin(); Runner != Vectors.end(); Runner++) {
+    test = *Runner;
+    (test->*f)(t);
+  }
+};
+
+template <typename res, typename T, typename U> void VectorList::ActOnAllVectors( res (Vector::*f)(T, U), T t, U u )
+{
+  Vector *test = NULL;
+  for (ListOfVectors::iterator Runner = Vectors.begin(); Runner != Vectors.end(); Runner++) {
+    test = *Runner;
+    (test->*f)(t, u);
+  }
+};
+
+template <typename res, typename T, typename U, typename V> void VectorList::ActOnAllVectors( res (Vector::*f)(T, U, V), T t, U u, V v)
+{
+  Vector *test = NULL;
+  for (ListOfVectors::iterator Runner = Vectors.begin(); Runner != Vectors.end(); Runner++) {
+    test = *Runner;
+    (test->*f)(t, u, v);
+  }
 };
 

src/Makefile.am

@@ -16 +16 @@
 TESTS = VectorUnitTest MemoryAllocatorUnitTest MemoryUsageObserverUnitTest TesselationUnitTest
 check_PROGRAMS = $(TESTS)
+
 VectorUnitTest_SOURCES = defs.hpp helpers.cpp helpers.hpp leastsquaremin.cpp leastsquaremin.hpp memoryallocator.hpp memoryusageobserver.cpp memoryusageobserver.hpp vectorunittest.cpp vectorunittest.hpp vector.cpp vector.hpp verbose.cpp verbose.hpp 
 VectorUnitTest_CXXFLAGS = $(CPPUNIT_CFLAGS)
 VectorUnitTest_LDFLAGS = $(CPPUNIT_LIBS) -ldl
+
 TesselationUnitTest_SOURCES = defs.hpp helpers.cpp helpers.hpp leastsquaremin.cpp leastsquaremin.hpp linkedcell.cpp linkedcell.hpp memoryallocator.hpp memoryusageobserver.cpp memoryusageobserver.hpp tesselation.cpp tesselation.hpp tesselationhelpers.cpp tesselationhelpers.hpp tesselationunittest.cpp tesselationunittest.hpp vector.cpp vector.hpp verbose.cpp verbose.hpp
 TesselationUnitTest_CXXFLAGS = $(CPPUNIT_CFLAGS)
 TesselationUnitTest_LDFLAGS = $(CPPUNIT_LIBS) -ldl
-ActOnAllTest_SOURCES = ActOnAllTest.hp ActOnAllUnitTest.cpp ActOnAllUnitTest.hpp vector.cpp vector.hpp
+
+ActOnAllTest_SOURCES = ActOnAllTest.hp ActOnAllUnitTest.cpp ActOnAllUnitTest.hpp defs.hpp helpers.cpp helpers.hpp memoryallocator.hpp memoryusageobserver.cpp memoryusageobserver.hpp vector.cpp vector.hpp verbose.cpp verbose.hpp leastsquaremin.cpp leastsquaremin.hpp 
 ActOnAllTest_CXXFLAGS = $(CPPUNIT_CFLAGS)
 ActOnAllTest_LDFLAGS = $(CPPUNIT_LIBS) -ldl

src/molecules.hpp

@@ -132 +132 @@
   bool IsEnd();
 
+  // templates for allowing global manipulation of all vectors
+  template <typename res, typename T> void ActOnAllVectors( res (Vector::*f)(T), T t );
+  template <typename res, typename T, typename U> void ActOnAllVectors( res (Vector::*f)(T, U), T t, U u );
+  template <typename res, typename T, typename U, typename V> void ActOnAllVectors( res (Vector::*f)(T, U, V), T t, U u, V v);
+
   /// remove atoms from molecule.
   bool AddAtom(atom *pointer);
@@ -249 +254 @@
 };
 
+
+template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T), T t )
+{
+  atom *Walker = start;
+  while (Walker->next != end) {
+    Walker = Walker->next;
+    ((*Walker->node)->*f)(t);
+  }
+};
+
+template <typename res, typename T, typename U> void molecule::ActOnAllVectors( res (Vector::*f)(T, U), T t, U u )
+{
+  atom *Walker = start;
+  while (Walker->next != end) {
+    Walker = Walker->next;
+    ((*Walker->node)->*f)(t, u);
+  }
+};
+
+template <typename res, typename T, typename U, typename V> void molecule::ActOnAllVectors( res (Vector::*f)(T, U, V), T t, U u, V v)
+{
+  atom *Walker = start;
+  while (Walker->next != end) {
+    Walker = Walker->next;
+    ((*Walker->node)->*f)(t, u, v);
+  }
+};
+
 /** A list of \a molecule classes.
  */