Changeset 450adf for src/Fragmentation/Exporters/unittests

Timestamp:

Sep 12, 2016, 11:48:36 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

653cea

Parents:

2199c2

git-author:

Frederik Heber <heber@…> (06/29/14 21:20:49)

git-committer:

Frederik Heber <heber@…> (09/12/16 23:48:36)

Message:

Extracted joinPoints() function to make it accessible to tests.

• added unit test.
• moved some function definitions around and added documentation.

Location:

src/Fragmentation/Exporters/unittests

Files:

• SphericalPointDistributionUnitTest.cpp (modified) (1 diff)
• SphericalPointDistributionUnitTest.hpp (modified) (2 diffs)

src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.cpp

@@ -245 +245 @@
 }
 
+/** UnitTest for joinPoints()
+ */
+void SphericalPointDistributionTest::joinPointsTest()
+{
+  // test with simple configuration of three points
+  {
+    SphericalPointDistribution::Polygon_t newpolygon;
+    newpolygon += Vector(1.,0.,0.);
+    newpolygon += Vector(0.,1.,0.);
+    newpolygon += Vector(0.,0.,1.);
+    SphericalPointDistribution::Polygon_t expectedpolygon = newpolygon;
+    SphericalPointDistribution::IndexTupleList_t matching;
+    matching += SphericalPointDistribution::IndexList_t(1,0);
+    matching += SphericalPointDistribution::IndexList_t(1,1);
+    matching += SphericalPointDistribution::IndexList_t(1,2);
+    SphericalPointDistribution::IndexList_t IndexList =
+        SphericalPointDistribution::joinPoints(
+            newpolygon,
+            SphericalPointDistribution::VectorArray_t(newpolygon.begin(), newpolygon.end()),
+            matching);
+    SphericalPointDistribution::IndexList_t expected;
+    expected += 0,1,2;
+    CPPUNIT_ASSERT_EQUAL( expected, IndexList );
+    CPPUNIT_ASSERT_EQUAL( expectedpolygon, newpolygon );
+  }
+
+  // test with simple configuration of three points, only two are picked
+  {
+    SphericalPointDistribution::Polygon_t newpolygon;
+    newpolygon += Vector(1.,0.,0.);
+    newpolygon += Vector(0.,1.,0.);
+    newpolygon += Vector(0.,0.,1.);
+    SphericalPointDistribution::Polygon_t expectedpolygon = newpolygon;
+    SphericalPointDistribution::IndexTupleList_t matching;
+    matching += SphericalPointDistribution::IndexList_t(1,1);
+    matching += SphericalPointDistribution::IndexList_t(1,2);
+    SphericalPointDistribution::IndexList_t IndexList =
+        SphericalPointDistribution::joinPoints(
+            newpolygon,
+            SphericalPointDistribution::VectorArray_t(newpolygon.begin(), newpolygon.end()),
+            matching);
+    SphericalPointDistribution::IndexList_t expected;
+    expected += 1,2;
+    CPPUNIT_ASSERT_EQUAL( expected, IndexList );
+    CPPUNIT_ASSERT_EQUAL( expectedpolygon, newpolygon );
+  }
+
+  // test with simple configuration of three points, two are joined
+  {
+    SphericalPointDistribution::Polygon_t newpolygon;
+    newpolygon += Vector(1.,0.,0.);
+    newpolygon += Vector(0.,1.,0.);
+    newpolygon += Vector(0.,0.,1.);
+    SphericalPointDistribution::Polygon_t expectedpolygon;
+    expectedpolygon += Vector(1.,0.,0.);
+    expectedpolygon += Vector(0.,M_SQRT1_2,M_SQRT1_2);
+    SphericalPointDistribution::IndexTupleList_t matching;
+    SphericalPointDistribution::IndexList_t joined;
+    joined += 1,2;
+    matching += SphericalPointDistribution::IndexList_t(1,0);
+    matching += joined;
+    SphericalPointDistribution::IndexList_t IndexList =
+        SphericalPointDistribution::joinPoints(
+            newpolygon,
+            SphericalPointDistribution::VectorArray_t(newpolygon.begin(), newpolygon.end()),
+            matching);
+    SphericalPointDistribution::IndexList_t expected;
+    expected += 0,1;
+    CPPUNIT_ASSERT_EQUAL( expected, IndexList );
+    CPPUNIT_ASSERT_EQUAL( expectedpolygon, newpolygon );
+  }
+
+  // test with simple configuration of six points, two are joined, jumbled indices
+  {
+    SphericalPointDistribution::Polygon_t newpolygon;
+    newpolygon += Vector(1.,0.,1.);
+    newpolygon += Vector(1.,0.,0.);
+    newpolygon += Vector(1.,1.,0.);
+    newpolygon += Vector(0.,1.,0.);
+    newpolygon += Vector(0.,0.,1.);
+    newpolygon += Vector(1.,0.,1.);
+    SphericalPointDistribution::Polygon_t expectedpolygon;
+    expectedpolygon += Vector(1.,0.,1.);
+    expectedpolygon += Vector(1.,0.,0.);
+    expectedpolygon += Vector(1.,1.,0.);
+    expectedpolygon += Vector(1.,0.,1.);
+    expectedpolygon += Vector(0.,M_SQRT1_2,M_SQRT1_2); // new centers go last
+    SphericalPointDistribution::IndexTupleList_t matching;
+    SphericalPointDistribution::IndexList_t joined;
+    joined += 3,4;
+    matching += SphericalPointDistribution::IndexList_t(1,1);
+    matching += joined;
+    SphericalPointDistribution::IndexList_t IndexList =
+        SphericalPointDistribution::joinPoints(
+            newpolygon,
+            SphericalPointDistribution::VectorArray_t(newpolygon.begin(), newpolygon.end()),
+            matching);
+    SphericalPointDistribution::IndexList_t expected;
+    expected += 1,4;
+    CPPUNIT_ASSERT_EQUAL( expected, IndexList );
+    CPPUNIT_ASSERT_EQUAL( expectedpolygon, newpolygon );
+  }
+}
 
 /** UnitTest for matchSphericalPointDistributions() with three points

src/Fragmentation/Exporters/unittests/SphericalPointDistributionUnitTest.hpp

@@ -23 +23 @@
     CPPUNIT_TEST_SUITE( SphericalPointDistributionTest) ;
     CPPUNIT_TEST ( areEqualToWithinBoundsTest );
+    CPPUNIT_TEST ( joinPointsTest );
     CPPUNIT_TEST ( matchSphericalPointDistributionsTest_2 );
     CPPUNIT_TEST ( matchSphericalPointDistributionsTest_3 );
@@ -36 +37 @@
       void tearDown();
       void areEqualToWithinBoundsTest();
+      void joinPointsTest();
       void matchSphericalPointDistributionsTest_2();
       void matchSphericalPointDistributionsTest_3();