Changeset 1a00bb for src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp

Timestamp:

Feb 15, 2013, 9:51:48 AM (12 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:

e2404f

Parents:

98f8fe

git-author:

Frederik Heber <heber@…> (12/03/12 09:02:23)

git-committer:

Frederik Heber <heber@…> (02/15/13 09:51:48)

Message:

Rewrote parts of SampingGrid such that a window of non-zero entries is used.

• this makes the last part final O(N) as so far for the sampled_grid the whole domain has to be used instead of a tiny region around the specific fragment.
• for this we added extendWindow() and addOntoWindow() including some new member variables that hold the window size.
• added default cstor that correctly used SampingGridProperties default cstor. Otherwise we got the funny behavior that on some systems the very first job of q MPQCCommandJob (tests/JobMarket/2) is not re-instantiated.
• unit test extended to cover the new functionality but marked as expected to fail because it is not yet working correctly.

File:

• src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp (modified) (2 diffs)

src/Jobs/Grid/unittests/SamplingGridPropertiesUnitTest.cpp

@@ -85 +85 @@
   SamplingGridProperties moreotherprops(begin, end, 4);
 
+  // only checks for same level
   CPPUNIT_ASSERT( props->isCompatible(*props) );
   CPPUNIT_ASSERT( props->isCompatible(sameprops) );
   CPPUNIT_ASSERT( sameprops.isCompatible(*props) );
-  CPPUNIT_ASSERT( !props->isCompatible(otherprops) );
-  CPPUNIT_ASSERT( !otherprops.isCompatible(*props) );
-  CPPUNIT_ASSERT( !props->isCompatible(anotherprops) );
-  CPPUNIT_ASSERT( !anotherprops.isCompatible(*props) );
+  CPPUNIT_ASSERT( props->isCompatible(otherprops) );
+  CPPUNIT_ASSERT( otherprops.isCompatible(*props) );
+  CPPUNIT_ASSERT( props->isCompatible(anotherprops) );
+  CPPUNIT_ASSERT( anotherprops.isCompatible(*props) );
   CPPUNIT_ASSERT( !props->isCompatible(moreotherprops) );
   CPPUNIT_ASSERT( !moreotherprops.isCompatible(*props) );
@@ -111 +112 @@
   SamplingGridProperties moreotherprops(begin, end, 4);
 
+  // check for same level, begin, and end
   CPPUNIT_ASSERT( *props == *props );
   CPPUNIT_ASSERT( *props == sameprops );
-  CPPUNIT_ASSERT( *props != otherprops );
+  CPPUNIT_ASSERT( sameprops == *props);
+  CPPUNIT_ASSERT( *props != otherprops);
+  CPPUNIT_ASSERT( otherprops != *props);
   CPPUNIT_ASSERT( *props != anotherprops );
+  CPPUNIT_ASSERT( anotherprops != *props );
   CPPUNIT_ASSERT( *props != moreotherprops );
+  CPPUNIT_ASSERT( moreotherprops != *props );
 }