Ignore:
Timestamp:
May 27, 2010, 10:46:54 AM (15 years ago)
Author:
Tillmann Crueger <crueger@…>
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:
1024cb
Parents:
8f215d (diff), 05a97c (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.
Message:

Merge branch 'MoleculeStartEndSwitch' into StructureRefactoring

Conflicts:

molecuilder/src/Helpers/Assert.cpp
molecuilder/src/Helpers/Assert.hpp
molecuilder/src/Legacy/oldmenu.cpp
molecuilder/src/Makefile.am
molecuilder/src/Patterns/Cacheable.hpp
molecuilder/src/Patterns/Observer.cpp
molecuilder/src/Patterns/Observer.hpp
molecuilder/src/analysis_correlation.cpp
molecuilder/src/boundary.cpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/helpers.hpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule.hpp
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/tesselation.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/ObserverTest.cpp
molecuilder/src/unittests/ObserverTest.hpp

File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/unittests/listofbondsunittest.cpp

    r8f215d ra7b761b  
    7474
    7575  // check that TestMolecule was correctly constructed
    76   CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
     76  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
    7777
    7878};
     
    9090};
    9191
     92/** Tests whether setup worked correctly.
     93 *
     94 */
     95void ListOfBondsTest::SetupTest()
     96{
     97  CPPUNIT_ASSERT_EQUAL( false, TestMolecule->empty() );
     98  CPPUNIT_ASSERT_EQUAL( (size_t)4, TestMolecule->size() );
     99};
     100
    92101/** Unit Test of molecule::AddBond()
    93102 *
     
    96105{
    97106  bond *Binder = NULL;
    98   atom *atom1 = TestMolecule->start->next;
    99   atom *atom2 = atom1->next;
     107  molecule::iterator iter = TestMolecule->begin();
     108  atom *atom1 = *iter;
     109  iter++;
     110  atom *atom2 = *iter;
    100111  CPPUNIT_ASSERT( atom1 != NULL );
    101112  CPPUNIT_ASSERT( atom2 != NULL );
     
    124135{
    125136  bond *Binder = NULL;
    126   atom *atom1 = TestMolecule->start->next;
    127   atom *atom2 = atom1->next;
     137  molecule::iterator iter = TestMolecule->begin();
     138  atom *atom1 = *iter;
     139  iter++;
     140  atom *atom2 = *iter;
    128141  CPPUNIT_ASSERT( atom1 != NULL );
    129142  CPPUNIT_ASSERT( atom2 != NULL );
     
    150163{
    151164  bond *Binder = NULL;
    152   atom *atom1 = TestMolecule->start->next;
    153   atom *atom2 = atom1->next;
    154   atom *atom3 = atom2->next;
     165  molecule::iterator iter = TestMolecule->begin();
     166  atom *atom1 = *iter;
     167  iter++;
     168  atom *atom2 = *iter;
     169  iter++;
     170  atom *atom3 = *iter;
    155171  CPPUNIT_ASSERT( atom1 != NULL );
    156172  CPPUNIT_ASSERT( atom2 != NULL );
     
    189205{
    190206  bond *Binder = NULL;
    191   atom *atom1 = TestMolecule->start->next;
    192   atom *atom2 = atom1->next;
     207  molecule::iterator iter = TestMolecule->begin();
     208  atom *atom1 = *iter;
     209  iter++;
     210  atom *atom2 = *iter;
    193211  CPPUNIT_ASSERT( atom1 != NULL );
    194212  CPPUNIT_ASSERT( atom2 != NULL );
     
    215233{
    216234  bond *Binder = NULL;
    217   atom *atom1 = TestMolecule->start->next;
    218   atom *atom2 = atom1->next;
     235  molecule::iterator iter = TestMolecule->begin();
     236  atom *atom1 = *iter;
     237  iter++;
     238  atom *atom2 = *iter;
    219239  CPPUNIT_ASSERT( atom1 != NULL );
    220240  CPPUNIT_ASSERT( atom2 != NULL );
     
    240260{
    241261  bond *Binder = NULL;
    242   atom *atom1 = TestMolecule->start->next;
    243   atom *atom2 = atom1->next;
     262  molecule::iterator iter = TestMolecule->begin();
     263  atom *atom1 = *iter;
     264  iter++;
     265  atom *atom2 = *iter;
    244266  CPPUNIT_ASSERT( atom1 != NULL );
    245267  CPPUNIT_ASSERT( atom2 != NULL );
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