Ignore:
Timestamp:
Jun 9, 2010, 11:12:08 AM (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, Candidate_v1.7.0, 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:
104524
Parents:
8540f0
Message:

Change to PairCorrelation...() functions, accept now vector<element *> instead of ptrs to element *.

  • modified ParseCommndLineOptions for all three cases 'C': Pair (E), Point (P) and Surface (S).
  • modified all Analysis(Pair)Correlation...() unit tests to have a vector of elements be delivered.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

    r8540f0 rc78d44  
    5252  LC = NULL;
    5353
     54  // prepare element list
     55  hydrogen = World::getInstance().getPeriode()->FindElement(1);
     56  CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
     57  elements.clear();
     58
    5459  // construct molecule (tetraeder of hydrogens) base
    55   hydrogen = World::getInstance().getPeriode()->FindElement(1);
    5660  TestSurfaceMolecule = World::getInstance().createMolecule();
    5761
    … …  
    151155{
    152156  // do the pair correlation
    153   surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
     157  elements.push_back(hydrogen);
     158  surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
    154159//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    155160  CPPUNIT_ASSERT( surfacemap != NULL );
    … …  
    160165{
    161166  BinPairMap::iterator tester;
    162   surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
     167  elements.push_back(hydrogen);
     168  surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
    163169  // put pair correlation into bins and check with no range
    164170//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    … …  
    175181{
    176182  BinPairMap::iterator tester;
    177   surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
     183  elements.push_back(hydrogen);
     184  surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
    178185//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    179186  // ... and check with [0., 2.] range
    … …  
    193200{
    194201  BinPairMap::iterator tester;
    195   surfacemap = CorrelationToSurface( TestList, carbon, Surface, LC );
     202  elements.push_back(carbon);
     203  surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
    196204//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    197205  // put pair correlation into bins and check with no range
    … …  
    212220{
    213221  BinPairMap::iterator tester;
    214   surfacemap = CorrelationToSurface( TestList, carbon, Surface, LC );
     222  elements.push_back(carbon);
     223  surfacemap = CorrelationToSurface( TestList, elements, Surface, LC );
    215224//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
    216225  // ... and check with [0., 2.] range
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