Changeset bbc338

Timestamp:

Oct 14, 2009, 11:18:14 AM (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:

db6bf74

Parents:

6cd79d

Message:

Unit tests AnalysisCorrelation is done.

• four carbon atoms were added around the hydrogen tetraeder to test CorrelationToSurface.
• everything seems to work fine, three bugs were found (see previous commits).

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

Location:

src/unittests

Files:

• AnalysisCorrelationToPointUnitTest.cpp (modified) (1 diff)
• AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (6 diffs)
• AnalysisCorrelationToSurfaceUnitTest.hpp (modified) (3 diffs)
• AnalysisPairCorrelationUnitTest.cpp (modified) (1 diff)

src/unittests/AnalysisCorrelationToPointUnitTest.cpp

@@ -44 +44 @@
   hydrogen->Z = 1;
   strcpy(hydrogen->name, "hydrogen");
-  hydrogen->symbol[0] = 'H';
+  strcpy(hydrogen->symbol, "H");
+
 
   // construct periodentafel

src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -46 +46 @@
   hydrogen->Z = 1;
   strcpy(hydrogen->name, "hydrogen");
-  hydrogen->symbol[0] = 'H';
+  strcpy(hydrogen->symbol, "H");
+  carbon = new element;
+  carbon->Z = 6;
+  strcpy(carbon->name, "carbon");
+  strcpy(carbon->symbol, "C");
 
   // construct periodentafel
   tafel = new periodentafel;
   tafel->AddElement(hydrogen);
-
-  // construct molecule (tetraeder of hydrogens)
+  tafel->AddElement(carbon);
+
+  // construct molecule (tetraeder of hydrogens) base
   TestMolecule = new molecule(tafel);
   Walker = new atom();
@@ -77 +82 @@
   Surface = new Tesselation;
   TestMolecule->TesselStruct = Surface;
-  FindNonConvexBorder((ofstream *)&cout, TestMolecule, LC, 2.5, NULL);
+  FindNonConvexBorder((ofstream *)&cerr, TestMolecule, LC, 2.5, NULL);
   LC = new LinkedCell(TestMolecule, 5.);
   CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->PointsOnBoundary.size() );
@@ -83 +88 @@
   CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->TrianglesOnBoundary.size() );
 
+  // add outer atoms
+  Walker = new atom();
+  Walker->type = carbon;
+  Walker->node->Init(4., 0., 4. );
+  TestMolecule->AddAtom(Walker);
+  Walker = new atom();
+  Walker->type = carbon;
+  Walker->node->Init(0., 4., 4. );
+  TestMolecule->AddAtom(Walker);
+  Walker = new atom();
+  Walker->type = carbon;
+  Walker->node->Init(4., 4., 0. );
+  TestMolecule->AddAtom(Walker);
+  // add inner atoms
+  Walker = new atom();
+  Walker->type = carbon;
+  Walker->node->Init(0.5, 0.5, 0.5 );
+  TestMolecule->AddAtom(Walker);
+
   // init maps
-  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestMolecule, hydrogen, Surface, LC );
+  surfacemap = NULL;
   binmap = NULL;
 
@@ -109 +133 @@
 {
   // do the pair correlation
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestMolecule, hydrogen, Surface, LC );
   CPPUNIT_ASSERT( surfacemap != NULL );
   CPPUNIT_ASSERT_EQUAL( (size_t)4, surfacemap->size() );
 };
 
-void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceBinNoRangeTest()
-{
-  BinPairMap::iterator tester;
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceHydrogenBinNoRangeTest()
+{
+  BinPairMap::iterator tester;
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestMolecule, hydrogen, Surface, LC );
   // put pair correlation into bins and check with no range
   binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, 0., 0. );
@@ -126 +152 @@
 };
 
-void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceBinRangeTest()
-{
-  BinPairMap::iterator tester;
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceHydrogenBinRangeTest()
+{
+  BinPairMap::iterator tester;
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestMolecule, hydrogen, Surface, LC );
   // ... and check with [0., 2.] range
   binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, 0., 2. );
@@ -142 +169 @@
 };
 
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceCarbonBinNoRangeTest()
+{
+  BinPairMap::iterator tester;
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestMolecule, carbon, Surface, LC );
+  // put pair correlation into bins and check with no range
+  binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, 0., 0. );
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, binmap->size() );
+  OutputCorrelation ( (ofstream *)&cout, binmap );
+  // inside point is first and must have negative value
+  tester = binmap->lower_bound(2.95); // start depends on the min value and
+  CPPUNIT_ASSERT( tester != binmap->end() );
+  CPPUNIT_ASSERT_EQUAL( 3, tester->second );
+  // inner point
+  tester = binmap->lower_bound(0.);
+  CPPUNIT_ASSERT( tester != binmap->end() );
+  CPPUNIT_ASSERT_EQUAL( 1, tester->second );
+};
+
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceCarbonBinRangeTest()
+{
+  BinPairMap::iterator tester;
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestMolecule, carbon, Surface, LC );
+  // ... and check with [0., 2.] range
+  binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, -2., 4. );
+  CPPUNIT_ASSERT_EQUAL( (size_t)13, binmap->size() );
+  OutputCorrelation ( (ofstream *)&cout, binmap );
+  // three outside points
+  tester = binmap->find(3.);
+  CPPUNIT_ASSERT( tester != binmap->end() );
+  CPPUNIT_ASSERT_EQUAL( 3, tester->second );
+  // inner point
+  tester = binmap->find(0.);
+  CPPUNIT_ASSERT( tester != binmap->end() );
+  CPPUNIT_ASSERT_EQUAL( 1, tester->second );
+
+};
+
 /********************************************** Main routine **************************************/
 

src/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp

@@ -23 +23 @@
     CPPUNIT_TEST_SUITE( AnalysisCorrelationToSurfaceUnitTest ) ;
     CPPUNIT_TEST ( CorrelationToSurfaceTest );
-    CPPUNIT_TEST ( CorrelationToSurfaceBinNoRangeTest );
-    CPPUNIT_TEST ( CorrelationToSurfaceBinRangeTest );
+    CPPUNIT_TEST ( CorrelationToSurfaceHydrogenBinNoRangeTest );
+    CPPUNIT_TEST ( CorrelationToSurfaceHydrogenBinRangeTest );
+    CPPUNIT_TEST ( CorrelationToSurfaceCarbonBinNoRangeTest );
+    CPPUNIT_TEST ( CorrelationToSurfaceCarbonBinRangeTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -31 +33 @@
       void tearDown();
       void CorrelationToSurfaceTest();
-      void CorrelationToSurfaceBinNoRangeTest();
-      void CorrelationToSurfaceBinRangeTest();
+      void CorrelationToSurfaceHydrogenBinNoRangeTest();
+      void CorrelationToSurfaceHydrogenBinRangeTest();
+      void CorrelationToSurfaceCarbonBinNoRangeTest();
+      void CorrelationToSurfaceCarbonBinRangeTest();
 
 private:
@@ -38 +42 @@
       molecule *TestMolecule;
       element *hydrogen;
+      element *carbon;
       periodentafel *tafel;
 

src/unittests/AnalysisPairCorrelationUnitTest.cpp

@@ -44 +44 @@
   hydrogen->Z = 1;
   strcpy(hydrogen->name, "hydrogen");
-  hydrogen->symbol[0] = 'H';
+  strcpy(hydrogen->symbol, "H");
 
   // construct periodentafel