Ignore:
Timestamp:
Jul 24, 2015, 4:44:35 PM (10 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:
f3b597
Parents:
99db9b
git-author:
Frederik Heber <heber@…> (06/02/15 08:52:11)
git-committer:
Frederik Heber <heber@…> (07/24/15 16:44:35)
Message:

Converted FormatParser::save() to using vector of const atom ptrs.

  • required to change all save() functions in all parsers.
Location:
src/Parser/unittests
Files:
7 edited

Legend:

Unmodified
Added
Removed

  • src/Parser/unittests/ParserMpqcUnitTest.cpp

    r99db9b rfac58f  
    296296  // create two stringstreams, one stored, one created
    297297
    298   std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     298  std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     299      getAllAtoms();
    299300  {
    300301    // compare both configs for CLHF

  • src/Parser/unittests/ParserPcpUnitTest.cpp

    r99db9b rfac58f  
    161161  input.clear();
    162162
    163   CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
     163  CPPUNIT_ASSERT_EQUAL(3, const_cast<const World &>(World::getInstance()).numAtoms());
    164164
    165165  // check that equality function is ok
    … …  
    167167
    168168  stringstream output;
    169   std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     169  std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     170      getAllAtoms();
    170171  parser->save(&output, atoms);
    171172

  • src/Parser/unittests/ParserPdbUnitTest.cpp

    r99db9b rfac58f  
    106106  input.clear();
    107107
    108   CPPUNIT_ASSERT_EQUAL(6, World::getInstance().numAtoms());
     108  CPPUNIT_ASSERT_EQUAL(6, const_cast<const World &>(World::getInstance()).numAtoms());
    109109
    110110  stringstream output;
    111   std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     111  std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     112      getAllAtoms();
    112113  parser->save(&output, atoms);
    113114

  • src/Parser/unittests/ParserPsi3UnitTest.cpp

    r99db9b rfac58f  
    340340
    341341  // create two stringstreams, one stored, one created
    342   std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     342  std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     343      getAllAtoms();
    343344  {
    344345    // compare both configs for RHF

  • src/Parser/unittests/ParserTremoloUnitTest.cpp

    r99db9b rfac58f  
    136136    input << Tremolo_Atomdata1;
    137137    parser->load(&input);
    138     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     138    std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     139        getAllAtoms();
    139140    parser->save(&output, atoms);
    140141//    std::cout << output.str() << std::endl;
    … …  
    149150    input << Tremolo_Atomdata2;
    150151    parser->load(&input);
    151     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     152    std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     153        getAllAtoms();
    152154    parser->save(&output, atoms);
    153155//    std::cout << output.str() << std::endl;
    … …  
    227229    input << Tremolo_improper;
    228230    parser->load(&input);
    229     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    230     parser->save(&output, atoms);
    231     CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
     231    std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     232        getAllAtoms();
     233    parser->save(&output, atoms);
     234    CPPUNIT_ASSERT_EQUAL(3, const_cast<const World &>(World::getInstance()).numAtoms());
    232235//    std::cout << output.str() << std::endl;
    233236    CPPUNIT_ASSERT(output.str().find("3-1,1-3") != string::npos);
    … …  
    244247    input << Tremolo_torsion;
    245248    parser->load(&input);
    246     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    247     parser->save(&output, atoms);
    248     CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
     249    std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     250        getAllAtoms();
     251    parser->save(&output, atoms);
     252    CPPUNIT_ASSERT_EQUAL(3, const_cast<const World &>(World::getInstance()).numAtoms());
    249253//    std::cout << output.str() << std::endl;
    250254    CPPUNIT_ASSERT(output.str().find("3-1,1-3") != string::npos);
    … …  
    262266    newAtom->setType(1);
    263267    parser->setAtomData("x=3 u=3 F=3 stress Id neighbors=5 imprData GroupMeasureTypeNo type extType name resName chainID resSeq occupancy tempFactor segID Charge charge GrpTypeNo torsion");
    264     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     268    std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     269        getAllAtoms();
    265270    parser->save(&output, atoms);
    266271//    std::cout << output.str() << std::endl;

  • src/Parser/unittests/ParserXmlUnitTest.cpp

    r99db9b rfac58f  
    100100  input.clear();
    101101
    102   CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
     102  CPPUNIT_ASSERT_EQUAL(3, const_cast<const World &>(World::getInstance()).numAtoms());
    103103
    104104  // store and parse in again
    … …  
    107107//    std::string second;
    108108    std::stringstream output;
    109     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     109    std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     110        getAllAtoms();
    110111    parser->save(&output, atoms);
    111112    std::cout << output.str();

  • src/Parser/unittests/ParserXyzUnitTest.cpp

    r99db9b rfac58f  
    106106  input.clear();
    107107
    108   CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
     108  CPPUNIT_ASSERT_EQUAL(3, const_cast<const World &>(World::getInstance()).numAtoms());
    109109
    110110  // store and parse in again
    111111  {
    112112    stringstream output;
    113     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     113    std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     114        getAllAtoms();
    114115    parser->save(&output, atoms);
    115116    input << output.str();
    … …  
    157158
    158159  // 3 not 6 atoms!
    159   CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
     160  CPPUNIT_ASSERT_EQUAL(3, const_cast<const World &>(World::getInstance()).numAtoms());
    160161
    161162  // store and parse in again
    162163  {
    163164    stringstream output;
    164     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
     165    std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
     166        getAllAtoms();
    165167    parser->save(&output, atoms);
    166168    input << output.str();
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