Changes in src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp [c4d4df:7ea9e6]

File:

• src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (8 diffs)

src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -33 +33 @@
 
   // init private all pointers to zero
+  TestList = NULL;
   TestMolecule = NULL;
   hydrogen = NULL;
@@ -41 +42 @@
   LC = NULL;
 
-
   // construct element
   hydrogen = new element;
   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();
@@ -74 +79 @@
   CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
 
+  TestList = new MoleculeListClass;
+  TestMolecule->ActiveFlag = true;
+  TestList->insert(TestMolecule);
+
   // init tesselation and linked cell
   Surface = new Tesselation;
-  TestMolecule->TesselStruct = Surface;
-  FindNonConvexBorder((ofstream *)&cout, TestMolecule, LC, 2.5, NULL);
+  FindNonConvexBorder((ofstream *)&cerr, TestMolecule, Surface, (const LinkedCell *&)LC, 2.5, NULL);
   LC = new LinkedCell(TestMolecule, 5.);
   CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->PointsOnBoundary.size() );
@@ -83 +91 @@
   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;
 
@@ -98 +125 @@
 
   // remove
-  delete(TestMolecule);
-  // note that Surface and all the atoms are cleaned by TestMolecule
+  delete(TestList);
+  delete(Surface);
+  // note that all the atoms are cleaned by TestMolecule
   delete(LC);
   delete(tafel);
@@ -109 +137 @@
 {
   // do the pair correlation
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestList, 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, TestList, hydrogen, Surface, LC );
   // put pair correlation into bins and check with no range
   binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, 0., 0. );
@@ -126 +156 @@
 };
 
-void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceBinRangeTest()
-{
-  BinPairMap::iterator tester;
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceHydrogenBinRangeTest()
+{
+  BinPairMap::iterator tester;
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestList, hydrogen, Surface, LC );
   // ... and check with [0., 2.] range
   binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, 0., 2. );
@@ -142 +173 @@
 };
 
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceCarbonBinNoRangeTest()
+{
+  BinPairMap::iterator tester;
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestList, 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(-0.5);
+  CPPUNIT_ASSERT( tester != binmap->end() );
+  CPPUNIT_ASSERT_EQUAL( 1, tester->second );
+};
+
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceCarbonBinRangeTest()
+{
+  BinPairMap::iterator tester;
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestList, 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->lower_bound(3.);
+  CPPUNIT_ASSERT( tester != binmap->end() );
+  CPPUNIT_ASSERT_EQUAL( 3, tester->second );
+  // inner point
+  tester = binmap->lower_bound(-0.5);
+  CPPUNIT_ASSERT( tester != binmap->end() );
+  CPPUNIT_ASSERT_EQUAL( 1, tester->second );
+
+};
+
 /********************************************** Main routine **************************************/