Changeset c1a9d6 for src/Analysis/unittests

Timestamp:

Feb 22, 2012, 11:29:05 AM (13 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:

b49c5d

Parents:

8fc1a6

git-author:

Frederik Heber <heber@…> (01/13/12 12:39:04)

git-committer:

Frederik Heber <heber@…> (02/22/12 11:29:05)

Message:

Rewrote PairCorrelation() to make use of new LinkedCell construct.

• removed PeriodicPairCorrelation() as this case is now contained.
• TESTFIX: Modified regression test Analysis/PairCorrelation-RangeTest because with new LinkedCell the given range can now actually be heeded.

File:

• src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) (3 diffs)

src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp

@@ -30 +30 @@
 
 #include "Atom/atom.hpp"
+#include "Descriptors/AtomTypeDescriptor.hpp"
 #include "Element/element.hpp"
 #include "Element/periodentafel.hpp"
@@ -61 +62 @@
   hydrogen = World::getInstance().getPeriode()->FindElement(1);
   CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
-  elements.push_back(hydrogen);
-  elements.push_back(hydrogen);
 
   // construct molecule (tetraeder of hydrogens)
@@ -87 +86 @@
 
   // init maps
-  World::getInstance().selectAllMolecules(AllMolecules());
-  allMolecules = World::getInstance().getSelectedMolecules();
-  CPPUNIT_ASSERT_EQUAL( (size_t) 1, allMolecules.size());
-  correlationmap = PairCorrelation( allMolecules, elements);
+  World::AtomComposite atoms_first = World::getInstance().getAllAtoms(AtomByType(hydrogen));
+  CPPUNIT_ASSERT_EQUAL( (size_t) 4, atoms_first.size());
+  correlationmap = PairCorrelation( atoms_first, atoms_first, 5.);
   binmap = NULL;