Changeset 7ea9e6 for src/unittests

Timestamp:

Nov 4, 2009, 6:15:10 PM (15 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:

7326b2

Parents:

99593f

git-author:

Frederik Heber <heber@…> (11/04/09 18:11:09)

git-committer:

Frederik Heber <heber@…> (11/04/09 18:15:10)

Message:

Periodic variants of AnalysisPair...() implemented.

• BUGFIX: Vector::DistanceToPlane() - we did not check whether sign is 0.
• NOTE: Due to changes in Vector::DistanceToPlane() with sign, Unit test AnalysisCorrelationToSurfaceUnitTest had to be changed:
  • we now have bin -0.5 filled with 1 (instead of 0.) and -0.288 instead of 0.288
  • find() replaced by lower_bound
• new functions: PeriodicPairCorrelation(), PeriodicCorrelationToPoint(), PeriodicCorrelationToSurface()
  • each has a ranges[NDIM] argument with specifies the neighbours to scan: [ -ranges[i], ranges[i] ]
  • the atom::node is periodically translated to each periodic cell and the distance calculated.
• NOTE: make check was broken before due to implementation of Periodic variants as normal ones (yielding more points that expected in unit test).

Signed-off-by: Frederik Heber <heber@…>

File:

• src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (2 diffs)

src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -186 +186 @@
   CPPUNIT_ASSERT_EQUAL( 3, tester->second );
   // inner point
-  tester = binmap->lower_bound(0.);
+  tester = binmap->lower_bound(-0.5);
   CPPUNIT_ASSERT( tester != binmap->end() );
   CPPUNIT_ASSERT_EQUAL( 1, tester->second );
@@ -200 +200 @@
   OutputCorrelation ( (ofstream *)&cout, binmap );
   // three outside points
-  tester = binmap->find(3.);
+  tester = binmap->lower_bound(3.);
   CPPUNIT_ASSERT( tester != binmap->end() );
   CPPUNIT_ASSERT_EQUAL( 3, tester->second );
   // inner point
-  tester = binmap->find(0.);
+  tester = binmap->lower_bound(-0.5);
   CPPUNIT_ASSERT( tester != binmap->end() );
   CPPUNIT_ASSERT_EQUAL( 1, tester->second );