Changeset 9d83b6 for src/unittests


Ignore:
Timestamp:
Feb 24, 2011, 6:51:32 PM (14 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:
a2bdbe
Parents:
c0d9eb
git-author:
Frederik Heber <heber@…> (02/24/11 14:41:13)
git-committer:
Frederik Heber <heber@…> (02/24/11 18:51:32)
Message:

BondedParticleInfo now has vector<BondList>

  • vector<BondList> ListOfBonds is private, getter for (non-)const access.
  • Access everywhere to ListOfBonds replaced by respective getter.
  • Access is as of now always to time step zero.
  • greatest impact is on molecule... files, and ListOfBondsUnitTest.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/unittests/ListOfBondsUnitTest.cpp

    rc0d9eb r9d83b6  
    126126
    127127  // check that bond is present in both atoms
    128   bond *TestBond1 = *(atom1->ListOfBonds.begin());
     128  BondList::const_iterator bonditer;
     129  bonditer = atom1->getListOfBonds().begin();
     130  bond *TestBond1 = *bonditer;
    129131  CPPUNIT_ASSERT_EQUAL( TestBond1, Binder );
    130   bond *TestBond2 = *(atom2->ListOfBonds.begin());
     132  bonditer = atom2->getListOfBonds().begin();
     133  bond *TestBond2 = *bonditer;
    131134  CPPUNIT_ASSERT_EQUAL( TestBond2, Binder );
    132135};
    … …  
    153156
    154157  // check if removed from atoms
    155   CPPUNIT_ASSERT_EQUAL( (size_t) 0, atom1->ListOfBonds.size() );
    156   CPPUNIT_ASSERT_EQUAL( (size_t) 0, atom2->ListOfBonds.size() );
     158  {
     159    const BondList& ListOfBonds = atom1->getListOfBonds();
     160    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
     161  }
     162  {
     163    const BondList& ListOfBonds = atom2->getListOfBonds();
     164    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
     165  }
    157166
    158167  // check if removed from molecule
    … …  
    185194
    186195  // check that all are present
    187   CPPUNIT_ASSERT_EQUAL( (size_t) 2, atom1->ListOfBonds.size() );
    188   CPPUNIT_ASSERT_EQUAL( (size_t) 2, atom2->ListOfBonds.size() );
    189   CPPUNIT_ASSERT_EQUAL( (size_t) 2, atom3->ListOfBonds.size() );
     196  {
     197    const BondList& ListOfBonds = atom1->getListOfBonds();
     198    CPPUNIT_ASSERT_EQUAL( (size_t) 2, ListOfBonds.size() );
     199  }
     200  {
     201    const BondList& ListOfBonds = atom2->getListOfBonds();
     202    CPPUNIT_ASSERT_EQUAL( (size_t) 2, ListOfBonds.size() );
     203  }
     204  {
     205    const BondList& ListOfBonds = atom3->getListOfBonds();
     206    CPPUNIT_ASSERT_EQUAL( (size_t) 2, ListOfBonds.size() );
     207  }
    190208
    191209  // remove bond
    … …  
    193211
    194212  // check if removed from atoms
    195   CPPUNIT_ASSERT_EQUAL( (size_t) 0, atom1->ListOfBonds.size() );
    196   CPPUNIT_ASSERT_EQUAL( (size_t) 1, atom2->ListOfBonds.size() );
    197   CPPUNIT_ASSERT_EQUAL( (size_t) 1, atom3->ListOfBonds.size() );
     213  {
     214    const BondList& ListOfBonds = atom1->getListOfBonds();
     215    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
     216  }
     217  {
     218    const BondList& ListOfBonds = atom2->getListOfBonds();
     219    CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
     220  }
     221  {
     222    const BondList& ListOfBonds = atom3->getListOfBonds();
     223    CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
     224  }
    198225
    199226  // check if removed from molecule
    … …  
    223250
    224251  // check if removed from atoms
    225   CPPUNIT_ASSERT_EQUAL( (size_t) 0, atom1->ListOfBonds.size() );
    226   CPPUNIT_ASSERT_EQUAL( (size_t) 0, atom2->ListOfBonds.size() );
     252  {
     253    const BondList& ListOfBonds = atom1->getListOfBonds();
     254    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
     255  }
     256  {
     257    const BondList& ListOfBonds = atom2->getListOfBonds();
     258    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
     259  }
    227260
    228261  // check if removed from molecule
    … …  
    251284
    252285  // check bond if removed from other atom
    253   CPPUNIT_ASSERT_EQUAL( (size_t) 0, atom1->ListOfBonds.size() );
     286  {
     287    const BondList& ListOfBonds = atom1->getListOfBonds();
     288    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
     289  }
    254290
    255291  // check if removed from molecule
    … …  
    278314  CPPUNIT_ASSERT( Binder != NULL );
    279315
    280   CPPUNIT_ASSERT_EQUAL( (size_t) 1, atom1->ListOfBonds.size() );
    281   CPPUNIT_ASSERT_EQUAL( (size_t) 1, atom2->ListOfBonds.size() );
     316  {
     317    const BondList& ListOfBonds = atom1->getListOfBonds();
     318    CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
     319  }
     320  {
     321    const BondList& ListOfBonds = atom2->getListOfBonds();
     322    CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
     323  }
    282324
    283325  CPPUNIT_ASSERT_EQUAL( true, TestMolecule->hasBondStructure() );
    … …  
    287329
    288330  // check bond if removed from other atom
    289   CPPUNIT_ASSERT_EQUAL( (size_t) 0, atom1->ListOfBonds.size() );
     331  {
     332    const BondList& ListOfBonds = atom1->getListOfBonds();
     333    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
     334  }
    290335
    291336  // check if removed from molecule
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