Changeset 1024cb for src/unittests


Ignore:
Timestamp:
May 31, 2010, 5:32:27 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:
e08c46
Parents:
42af9e (diff), a7b761b (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.
git-author:
Frederik Heber <heber@…> (05/31/10 17:29:30)
git-committer:
Frederik Heber <heber@…> (05/31/10 17:32:27)
Message:

Merge commit 'jupiter/MoleculeStartEndSwitch' into CommandLineActionMapping

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/helpers.hpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_dynamics.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp
molecuilder/src/unittests/listofbondsunittest.cpp

Integration of MoleculeStartEndSwitch had the following consequences:

  • no more AtomCount -> getAtomCount()
  • no more start/end -> begin(), end() and iterator
  • no more decent ordering in atomic ids (hence, Simple_configuration/8 and Domain/5, Domain/6 now check by comparing sorted xyz, not confs)

There is still a huge problem with bonds. One test runs into an endless loop.

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

Location:
src/unittests
Files:
13 edited

Legend:

Unmodified
Added
Removed

  • src/unittests/AnalysisCorrelationToPointUnitTest.cpp

    r42af9e r1024cb  
    6666
    6767  // check that TestMolecule was correctly constructed
    68   CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
     68  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
    6969
    7070  TestList = World::getInstance().getMolecules();

  • src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

    r42af9e r1024cb  
    2525#include "tesselation.hpp"
    2626#include "World.hpp"
     27#include "Helpers/Assert.hpp"
    2728
    2829#include "Helpers/Assert.hpp"
    … …  
    3940void AnalysisCorrelationToSurfaceUnitTest::setUp()
    4041{
    41   //ASSERT_DO(Assert::Throw);
     42  ASSERT_DO(Assert::Throw);
    4243
    4344  atom *Walker = NULL;
    … …  
    5455  hydrogen = World::getInstance().getPeriode()->FindElement(1);
    5556  TestSurfaceMolecule = World::getInstance().createMolecule();
     57
    5658  Walker = World::getInstance().createAtom();
    5759  Walker->type = hydrogen;
    5860  *Walker->node = Vector(1., 0., 1. );
    59 
    60   TestSurfaceMolecule->AddAtom(Walker);
     61  TestSurfaceMolecule->AddAtom(Walker);
     62
    6163  Walker = World::getInstance().createAtom();
    6264  Walker->type = hydrogen;
    6365  *Walker->node = Vector(0., 1., 1. );
    6466  TestSurfaceMolecule->AddAtom(Walker);
     67
    6568  Walker = World::getInstance().createAtom();
    6669  Walker->type = hydrogen;
    6770  *Walker->node = Vector(1., 1., 0. );
    6871  TestSurfaceMolecule->AddAtom(Walker);
     72
    6973  Walker = World::getInstance().createAtom();
    7074  Walker->type = hydrogen;
    … …  
    7377
    7478  // check that TestMolecule was correctly constructed
    75   CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->AtomCount, 4 );
     79  CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->getAtomCount(), 4 );
    7680
    7781  TestList = World::getInstance().getMolecules();
    … …  
    9195  *Walker->node = Vector(4., 0., 4. );
    9296  TestSurfaceMolecule->AddAtom(Walker);
     97
    9398  Walker = World::getInstance().createAtom();
    9499  Walker->type = carbon;
    95100  *Walker->node = Vector(0., 4., 4. );
    96101  TestSurfaceMolecule->AddAtom(Walker);
     102
    97103  Walker = World::getInstance().createAtom();
    98104  Walker->type = carbon;
    99105  *Walker->node = Vector(4., 4., 0. );
    100106  TestSurfaceMolecule->AddAtom(Walker);
     107
    101108  // add inner atoms
    102109  Walker = World::getInstance().createAtom();
    … …  
    104111  *Walker->node = Vector(0.5, 0.5, 0.5 );
    105112  TestSurfaceMolecule->AddAtom(Walker);
     113
    106114  TestSurfaceMolecule->ActiveFlag = true;
    107115  TestList->insert(TestSurfaceMolecule);
    … …  
    133141void AnalysisCorrelationToSurfaceUnitTest::SurfaceTest()
    134142{
    135   CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->AtomCount );
     143  CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->getAtomCount() );
    136144  CPPUNIT_ASSERT_EQUAL( (size_t)2, TestList->ListOfMolecules.size() );
    137145  CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->PointsOnBoundary.size() );

  • src/unittests/AnalysisPairCorrelationUnitTest.cpp

    r42af9e r1024cb  
    6868
    6969  // check that TestMolecule was correctly constructed
    70   CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
     70  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
    7171
    7272  TestList = World::getInstance().getMolecules();

  • src/unittests/CountBondsUnitTest.cpp

    r42af9e r1024cb  
    9292
    9393  // check that TestMolecule was correctly constructed
    94   CPPUNIT_ASSERT_EQUAL( TestMolecule1->AtomCount, 3 );
    95   Walker = TestMolecule1->start->next;
    96   CPPUNIT_ASSERT( TestMolecule1->end != Walker );
    97   CPPUNIT_ASSERT_EQUAL( TestMolecule2->AtomCount, 3 );
    98   Walker = TestMolecule2->start->next;
    99   CPPUNIT_ASSERT( TestMolecule2->end != Walker );
     94  CPPUNIT_ASSERT_EQUAL( TestMolecule1->getAtomCount(), 3 );
     95  CPPUNIT_ASSERT_EQUAL( TestMolecule2->getAtomCount(), 3 );
    10096
    10197  // create a small file with table

  • src/unittests/LinkedCellUnitTest.cpp

    r42af9e r1024cb  
    6060
    6161  // check that TestMolecule was correctly constructed
    62   CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 3*3*3 );
    63   Walker = TestMolecule->start->next;
    64   CPPUNIT_ASSERT( TestMolecule->end != Walker );
     62  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 3*3*3 );
    6563};
    6664
    … …  
    187185{
    188186  // check all atoms
    189   atom *Walker = TestMolecule->start;
    190   while (Walker->next != TestMolecule->end) {
    191     Walker = Walker->next;
    192     CPPUNIT_ASSERT_EQUAL( true, LC->SetIndexToNode(Walker) );
     187  for(molecule::iterator iter = TestMolecule->begin(); iter != TestMolecule->end();++iter){
     188    CPPUNIT_ASSERT_EQUAL( true, LC->SetIndexToNode(*iter) );
    193189  }
    194190
    195191  // check internal vectors, returns false, because this atom is not in LC-list!
    196   Walker = World::getInstance().createAtom();
    197   Walker->setName("test");
    198   Walker->x= Vector(1,1,1);
    199   CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(Walker) );
    200   World::getInstance().destroyAtom(Walker);
     192  atom *newAtom = World::getInstance().createAtom();
     193  newAtom->setName("test");
     194  newAtom->x= Vector(1,1,1);
     195  CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(newAtom) );
     196  World::getInstance().destroyAtom(newAtom);
    201197
    202198  // check out of bounds vectors
    203   Walker = World::getInstance().createAtom();
    204   Walker->setName("test");
    205   Walker->x = Vector(0,-1,0);
    206   CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(Walker) );
    207   World::getInstance().destroyAtom(Walker);
     199  newAtom = World::getInstance().createAtom();
     200  newAtom->setName("test");
     201  newAtom->x = Vector(0,-1,0);
     202  CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(newAtom) );
     203  World::getInstance().destroyAtom(newAtom);
    208204};
    209205
    … …  
    277273  size = ListOfPoints->size();
    278274  CPPUNIT_ASSERT_EQUAL( (size_t)27, size );
    279   Walker = TestMolecule->start;
    280   Walker = TestMolecule->start;
    281   while (Walker->next != TestMolecule->end) {
    282     Walker = Walker->next;
    283     ListOfPoints->remove(Walker);
     275
     276  for(molecule::iterator iter = TestMolecule->begin(); iter != TestMolecule->end(); ++iter){
     277    ListOfPoints->remove((*iter));
    284278    size--;
    285279    CPPUNIT_ASSERT_EQUAL( size, ListOfPoints->size() );
    … …  
    296290  size=ListOfPoints->size();
    297291  CPPUNIT_ASSERT_EQUAL( (size_t)8, size );
    298   Walker = TestMolecule->start;
    299   while (Walker->next != TestMolecule->end) {
    300     Walker = Walker->next;
    301     if ((Walker->x[0] <2) && (Walker->x[1] <2) && (Walker->x[2] <2)) {
    302       ListOfPoints->remove(Walker);
     292  for(molecule::iterator iter = TestMolecule->begin(); iter != TestMolecule->end(); ++iter){
     293    if (((*iter)->x[0] <2) && ((*iter)->x[1] <2) && ((*iter)->x[2] <2)) {
     294      ListOfPoints->remove(*iter);
    303295      size--;
    304296      CPPUNIT_ASSERT_EQUAL( size, ListOfPoints->size() );
    … …  
    316308  size=ListOfPoints->size();
    317309  CPPUNIT_ASSERT_EQUAL( (size_t)27, size );
    318   Walker = TestMolecule->start;
    319   while (Walker->next != TestMolecule->end) {
    320     Walker = Walker->next;
    321     ListOfPoints->remove(Walker);
     310  for(molecule::iterator iter = TestMolecule->begin(); iter!=TestMolecule->end();++iter){
     311    ListOfPoints->remove(*iter);
    322312    size--;
    323313    CPPUNIT_ASSERT_EQUAL( size, ListOfPoints->size() );
    … …  
    345335  size = ListOfPoints->size();
    346336  CPPUNIT_ASSERT_EQUAL( (size_t)7, size );
    347   Walker = TestMolecule->start;
    348   while (Walker->next != TestMolecule->end) {
    349     Walker = Walker->next;
    350     if ((Walker->x.DistanceSquared(tester) - 1.) < MYEPSILON ) {
    351       ListOfPoints->remove(Walker);
     337  for(molecule::iterator iter = TestMolecule->begin(); iter!=TestMolecule->end();++iter){
     338    if (((*iter)->x.DistanceSquared(tester) - 1.) < MYEPSILON ) {
     339      ListOfPoints->remove(*iter);
    352340      size--;
    353341      CPPUNIT_ASSERT_EQUAL( size, ListOfPoints->size() );

  • src/unittests/Makefile.am

    r42af9e r1024cb  
    4949noinst_PROGRAMS = $(TESTS) TestRunner
    5050
    51 GSLLIBS = ../libgslwrapper.a
    52 ALLLIBS = ../libmolecuilder.a ${GSLLIBS} $(BOOST_LIB) ${BOOST_THREAD_LIB}
     51GSLLIBS = ../libgslwrapper.a $(BOOST_LIB) ${BOOST_THREAD_LIB}
     52ALLLIBS = ../libmolecuilder.a ${GSLLIBS}
    5353
    5454TESTSOURCES = \
    … …  
    182182manipulateAtomsTest_LDADD = ${ALLLIBS}
    183183
    184 MemoryAllocatorUnitTest_SOURCES = UnitTestMain.cpp ../memoryallocator.hpp ../memoryusageobserver.cpp ../memoryusageobserver.hpp memoryallocatorunittest.cpp memoryallocatorunittest.hpp
     184MemoryAllocatorUnitTest_SOURCES = UnitTestMain.cpp ../memoryallocator.hpp ../memoryallocator.cpp ../memoryusageobserver.cpp ../memoryusageobserver.hpp memoryallocatorunittest.cpp memoryallocatorunittest.hpp
    185185MemoryAllocatorUnitTest_LDADD = ${ALLLIBS}
    186186
    … …  
    218218Tesselation_InOutsideUnitTest_LDADD = ${ALLLIBS}
    219219
    220 TestRunner_SOURCES = TestRunnerMain.cpp ../memoryallocator.hpp ../memoryusageobserver.cpp ../memoryusageobserver.hpp $(TESTSOURCES) $(TESTHEADERS)
     220TestRunner_SOURCES = TestRunnerMain.cpp ../memoryallocator.hpp ../memoryallocator.cpp ../memoryusageobserver.cpp ../memoryusageobserver.hpp $(TESTSOURCES) $(TESTHEADERS)
    221221TestRunner_LDADD = ${ALLLIBS}
    222222

  • src/unittests/ObserverTest.cpp

    r42af9e r1024cb  
    1111#include <cppunit/extensions/TestFactoryRegistry.h>
    1212#include <cppunit/ui/text/TestRunner.h>
     13#include <set>
    1314
    1415#include "Patterns/Observer.hpp"
     16#include "Patterns/ObservedIterator.hpp"
    1517#include "Helpers/Assert.hpp"
    1618
    … …  
    162164  bool wasNotified;
    163165};
     166
     167class ObservableCollection : public Observable {
     168public:
     169  typedef std::set<SimpleObservable*> set;
     170  typedef ObservedIterator<set> iterator;
     171  typedef set::const_iterator const_iterator;
     172
     173  ObservableCollection(int _num) :
     174  num(_num)
     175  {
     176    for(int i=0; i<num; ++i){
     177      SimpleObservable *content = new SimpleObservable();
     178      content->signOn(this);
     179      theSet.insert(content);
     180    }
     181  }
     182
     183  ~ObservableCollection(){
     184    set::iterator iter;
     185    for(iter=theSet.begin(); iter!=theSet.end(); ++iter ){
     186      delete (*iter);
     187    }
     188  }
     189
     190  iterator begin(){
     191    return iterator(theSet.begin(),this);
     192  }
     193
     194  iterator end(){
     195    return iterator(theSet.end(),this);
     196  }
     197
     198  const int num;
     199
     200private:
     201  set theSet;
     202};
     203
    164204
    165205/******************* actuall tests ***************/
    … …  
    173213  blockObservable = new BlockObservable();
    174214  notificationObservable = new NotificationObservable();
     215  collection = new ObservableCollection(5);
    175216
    176217  observer1 = new UpdateCountObserver();
    … …  
    181222  notificationObserver1 = new NotificationObserver(notificationObservable->notification1);
    182223  notificationObserver2 = new NotificationObserver(notificationObservable->notification2);
    183 
    184224}
    185225
    … …  
    191231  delete blockObservable;
    192232  delete notificationObservable;
     233  delete collection;
    193234
    194235  delete observer1;
    … …  
    277318  blockObservable->changeMethod2();
    278319  blockObservable->noChangeMethod();
     320}
     321
     322void ObserverTest::iteratorTest(){
     323  int i = 0;
     324  // test the general iterator methods
     325  for(ObservableCollection::iterator iter=collection->begin(); iter!=collection->end();++iter){
     326    CPPUNIT_ASSERT(i< collection->num);
     327    i++;
     328  }
     329
     330  i=0;
     331  for(ObservableCollection::const_iterator iter=collection->begin(); iter!=collection->end();++iter){
     332    CPPUNIT_ASSERT(i<collection->num);
     333    i++;
     334  }
     335
     336  collection->signOn(observer1);
     337  {
     338    // we construct this out of the loop, so the iterator dies at the end of
     339    // the scope and not the end of the loop (allows more testing)
     340    ObservableCollection::iterator iter;
     341    for(iter=collection->begin(); iter!=collection->end(); ++iter){
     342      (*iter)->changeMethod();
     343    }
     344    // At this point no change should have been propagated
     345    CPPUNIT_ASSERT_EQUAL( 0, observer1->updates);
     346  }
     347  // After the Iterator has died the propagation should take place
     348  CPPUNIT_ASSERT_EQUAL( 1, observer1->updates);
     349
     350  // when using a const_iterator no changes should be propagated
     351  for(ObservableCollection::const_iterator iter = collection->begin(); iter!=collection->end();++iter);
     352  CPPUNIT_ASSERT_EQUAL( 1, observer1->updates);
     353  collection->signOff(observer1);
    279354}
    280355

  • src/unittests/ObserverTest.hpp

    r42af9e r1024cb  
    1717class CallObservable;
    1818class SuperObservable;
     19class ObservableCollection;
    1920class BlockObservable;
    2021class NotificationObservable;
    21 
    2222
    2323class ObserverTest :  public CppUnit::TestFixture
    … …  
    2929  CPPUNIT_TEST ( doesNotifyTest );
    3030  CPPUNIT_TEST ( doesReportTest );
     31  CPPUNIT_TEST ( iteratorTest );
    3132  CPPUNIT_TEST ( CircleDetectionTest );
    3233  CPPUNIT_TEST_SUITE_END();
    … …  
    4142  void doesNotifyTest();
    4243  void doesReportTest();
     44  void iteratorTest();
    4345  void CircleDetectionTest();
    4446
    … …  
    5860  SuperObservable *superObservable;
    5961  NotificationObservable *notificationObservable;
     62  ObservableCollection *collection;
     63
    6064};
    6165

  • src/unittests/analysisbondsunittest.cpp

    r42af9e r1024cb  
    2525#include "molecule.hpp"
    2626#include "periodentafel.hpp"
     27#include "World.hpp"
    2728
    2829#ifdef HAVE_TESTRUNNER
    … …  
    7677
    7778  // check that TestMolecule was correctly constructed
    78   CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 5 );
     79  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 5 );
    7980
    8081  // create a small file with table

  • src/unittests/bondgraphunittest.cpp

    r42af9e r1024cb  
    7777
    7878  // check that TestMolecule was correctly constructed
    79   CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
     79  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
    8080
    8181  // create a small file with table
    … …  
    114114};
    115115
     116/** Tests whether setup worked.
     117 */
     118void BondGraphTest::SetupTest()
     119{
     120  CPPUNIT_ASSERT_EQUAL (false, TestMolecule->empty());
     121  CPPUNIT_ASSERT_EQUAL ((size_t)4, TestMolecule->size());
     122};
     123
    116124/** UnitTest for BondGraphTest::LoadBondLengthTable().
    117125 */
    … …  
    128136void BondGraphTest::ConstructGraphFromTableTest()
    129137{
    130   atom *Walker = TestMolecule->start->next;
    131   atom *Runner = TestMolecule->end->previous;
    132   CPPUNIT_ASSERT( TestMolecule->end != Walker );
     138  molecule::iterator Walker = TestMolecule->begin();
     139  molecule::iterator Runner = TestMolecule->begin();
     140  Runner++;
    133141  CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(*filename) );
    134142  CPPUNIT_ASSERT_EQUAL( true , BG->ConstructBondGraph(TestMolecule) );
    135   CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
     143  CPPUNIT_ASSERT_EQUAL( true , (*Walker)->IsBondedTo((*Runner)) );
    136144};
    137145
    … …  
    140148void BondGraphTest::ConstructGraphFromCovalentRadiiTest()
    141149{
    142   atom *Walker = TestMolecule->start->next;
    143   atom *Runner = TestMolecule->end->previous;
    144   CPPUNIT_ASSERT( TestMolecule->end != Walker );
     150
     151  //atom *Walker = TestMolecule->start->next;
     152  //atom *Runner = TestMolecule->end->previous;
     153  //CPPUNIT_ASSERT( TestMolecule->end != Walker );
    145154  CPPUNIT_ASSERT_EQUAL( false , BG->LoadBondLengthTable(*dummyname) );
    146155  CPPUNIT_ASSERT_EQUAL( true , BG->ConstructBondGraph(TestMolecule) );
    147   CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
     156
     157  // this cannot be assured using dynamic IDs
     158  //CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
    148159};
    149160

  • src/unittests/bondgraphunittest.hpp

    r42af9e r1024cb  
    2222{
    2323    CPPUNIT_TEST_SUITE( BondGraphTest) ;
     24    CPPUNIT_TEST ( SetupTest );
    2425    CPPUNIT_TEST ( LoadTableTest );
    2526    CPPUNIT_TEST ( ConstructGraphFromTableTest );
    … …  
    3031      void setUp();
    3132      void tearDown();
     33      void SetupTest();
    3234      void LoadTableTest();
    3335      void ConstructGraphFromTableTest();

  • src/unittests/listofbondsunittest.cpp

    r42af9e r1024cb  
    6767
    6868  // check that TestMolecule was correctly constructed
    69   CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
     69  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
    7070};
    7171
    … …  
    8181};
    8282
     83/** Tests whether setup worked correctly.
     84 *
     85 */
     86void ListOfBondsTest::SetupTest()
     87{
     88  CPPUNIT_ASSERT_EQUAL( false, TestMolecule->empty() );
     89  CPPUNIT_ASSERT_EQUAL( (size_t)4, TestMolecule->size() );
     90};
     91
    8392/** Unit Test of molecule::AddBond()
    8493 *
    … …  
    8796{
    8897  bond *Binder = NULL;
    89   atom *atom1 = TestMolecule->start->next;
    90   atom *atom2 = atom1->next;
     98  molecule::iterator iter = TestMolecule->begin();
     99  atom *atom1 = *iter;
     100  iter++;
     101  atom *atom2 = *iter;
    91102  CPPUNIT_ASSERT( atom1 != NULL );
    92103  CPPUNIT_ASSERT( atom2 != NULL );
    … …  
    115126{
    116127  bond *Binder = NULL;
    117   atom *atom1 = TestMolecule->start->next;
    118   atom *atom2 = atom1->next;
     128  molecule::iterator iter = TestMolecule->begin();
     129  atom *atom1 = *iter;
     130  iter++;
     131  atom *atom2 = *iter;
    119132  CPPUNIT_ASSERT( atom1 != NULL );
    120133  CPPUNIT_ASSERT( atom2 != NULL );
    … …  
    141154{
    142155  bond *Binder = NULL;
    143   atom *atom1 = TestMolecule->start->next;
    144   atom *atom2 = atom1->next;
    145   atom *atom3 = atom2->next;
     156  molecule::iterator iter = TestMolecule->begin();
     157  atom *atom1 = *iter;
     158  iter++;
     159  atom *atom2 = *iter;
     160  iter++;
     161  atom *atom3 = *iter;
    146162  CPPUNIT_ASSERT( atom1 != NULL );
    147163  CPPUNIT_ASSERT( atom2 != NULL );
    … …  
    180196{
    181197  bond *Binder = NULL;
    182   atom *atom1 = TestMolecule->start->next;
    183   atom *atom2 = atom1->next;
     198  molecule::iterator iter = TestMolecule->begin();
     199  atom *atom1 = *iter;
     200  iter++;
     201  atom *atom2 = *iter;
    184202  CPPUNIT_ASSERT( atom1 != NULL );
    185203  CPPUNIT_ASSERT( atom2 != NULL );
    … …  
    206224{
    207225  bond *Binder = NULL;
    208   atom *atom1 = TestMolecule->start->next;
    209   atom *atom2 = atom1->next;
     226  molecule::iterator iter = TestMolecule->begin();
     227  atom *atom1 = *iter;
     228  iter++;
     229  atom *atom2 = *iter;
    210230  CPPUNIT_ASSERT( atom1 != NULL );
    211231  CPPUNIT_ASSERT( atom2 != NULL );
    … …  
    231251{
    232252  bond *Binder = NULL;
    233   atom *atom1 = TestMolecule->start->next;
    234   atom *atom2 = atom1->next;
     253  molecule::iterator iter = TestMolecule->begin();
     254  atom *atom1 = *iter;
     255  iter++;
     256  atom *atom2 = *iter;
    235257  CPPUNIT_ASSERT( atom1 != NULL );
    236258  CPPUNIT_ASSERT( atom2 != NULL );

  • src/unittests/listofbondsunittest.hpp

    r42af9e r1024cb  
    2020{
    2121    CPPUNIT_TEST_SUITE( ListOfBondsTest) ;
     22    CPPUNIT_TEST ( SetupTest );
    2223    CPPUNIT_TEST ( AddingBondTest );
    2324    CPPUNIT_TEST ( RemovingBondTest );
    … …  
    3132      void setUp();
    3233      void tearDown();
     34      void SetupTest();
    3335      void AddingBondTest();
    3436      void RemovingBondTest();
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