Changeset 31021ab for LinearAlgebra/src/unittests/VectorSetUnitTest.cpp

Timestamp:

Mar 22, 2013, 12:04:17 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:

d948b4

Parents:

cf1183

git-author:

Frederik Heber <heber@…> (03/01/13 19:25:36)

git-committer:

Frederik Heber <heber@…> (03/22/13 00:04:17)

Message:

Optimized Bondgraph detection.

• VectorSet::minDistance() now operators on the set (translating by -point).
• VectorSet::minDistSquared() removed as is the same as minDistance().
• LinearAlgebra version is now 3:2:0, API is 1.0.5.
• decrease log level of DepthFirstSearchAnalysis' msg about disconnected subgraphs.
• Box::internal_explode() does not clear() internal_list, avoing constructing Vectors all the time.
• BondGraph::CreateAdjacency gives some more message to tell when it does what.

File:

• LinearAlgebra/src/unittests/VectorSetUnitTest.cpp (modified) (2 diffs)

LinearAlgebra/src/unittests/VectorSetUnitTest.cpp

@@ -127 +127 @@
     Vector mindist = somelist.minDistance(center);
     CPPUNIT_ASSERT_EQUAL (Vector(1., 0., 0.), mindist);
+    // check that vector has changed (by nothing)
+    for (size_t i=0;i<somelist.size();++i)
+      CPPUNIT_ASSERT_EQUAL (Vector(i+1.,0.,0.), somelist[i]);
   }
   {
     Vector center(5.,0.,0.);
-    Vector mindist = worklist.minDistance(center);
+    VECTORSET(std::vector) somelist(worklist);
+    Vector mindist = somelist.minDistance(center);
     CPPUNIT_ASSERT_EQUAL (Vector(2., 1., 0.)-center, mindist);
+    // check that vector has changed
+    for (size_t i=0;i<somelist.size();++i)
+      CPPUNIT_ASSERT_EQUAL (somelist[i], worklist[i]-center);
   }
   {
     for (VECTORSET(std::vector)::const_iterator iter = worklist.begin();
         iter != worklist.end(); ++iter) {
-      Vector mindist = worklist.minDistance(*iter);
+      // copy list as we change it
+      VECTORSET(std::vector) somelist(worklist);
+      Vector mindist = somelist.minDistance(*iter);
       CPPUNIT_ASSERT_EQUAL( Vector(0.,0.,0.), mindist );
     }
@@ -142 +151 @@
 }
 
-/** UnitTest for minDistance()
- */
-void VectorSetTest::minDistSquaredTest()
-{
-  VECTORSET(std::vector) worklist(list);
-  {
-    Vector center(5.,0.,0.);
-    double mindist = worklist.minDistSquared(center);
-    double check = Vector(2., 1., 0.).DistanceSquared(center);
-    CPPUNIT_ASSERT_EQUAL( check, mindist );
-  }
-  {
-    for (VECTORSET(std::vector)::const_iterator iter = worklist.begin();
-        iter != worklist.end(); ++iter) {
-      double mindist = worklist.minDistSquared(*iter);
-      CPPUNIT_ASSERT_EQUAL( 0., mindist );
-    }
-  }
-}