Changes in src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp [8db598:c6394d]

File:

• src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (7 diffs)

src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -60 +60 @@
 
   // construct molecule (tetraeder of hydrogens) base
-  TestSurfaceMolecule = new molecule(tafel);
+  TestMolecule = new molecule(tafel);
   Walker = new atom();
   Walker->type = hydrogen;
   Walker->node->Init(1., 0., 1. );
-  TestSurfaceMolecule->AddAtom(Walker);
+  TestMolecule->AddAtom(Walker);
   Walker = new atom();
   Walker->type = hydrogen;
   Walker->node->Init(0., 1., 1. );
-  TestSurfaceMolecule->AddAtom(Walker);
+  TestMolecule->AddAtom(Walker);
   Walker = new atom();
   Walker->type = hydrogen;
   Walker->node->Init(1., 1., 0. );
-  TestSurfaceMolecule->AddAtom(Walker);
+  TestMolecule->AddAtom(Walker);
   Walker = new atom();
   Walker->type = hydrogen;
   Walker->node->Init(0., 0., 0. );
-  TestSurfaceMolecule->AddAtom(Walker);
+  TestMolecule->AddAtom(Walker);
 
   // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->AtomCount, 4 );
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
 
   TestList = new MoleculeListClass;
-  TestSurfaceMolecule->ActiveFlag = true;
-  TestList->insert(TestSurfaceMolecule);
+  TestMolecule->ActiveFlag = true;
+  TestList->insert(TestMolecule);
 
   // init tesselation and linked cell
   Surface = new Tesselation;
-  LC = new LinkedCell(TestSurfaceMolecule, 5.);
-  FindNonConvexBorder(TestSurfaceMolecule, Surface, (const LinkedCell *&)LC, 2.5, NULL);
+  FindNonConvexBorder(TestMolecule, Surface, (const LinkedCell *&)LC, 2.5, NULL);
+  LC = new LinkedCell(TestMolecule, 5.);
+  CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->PointsOnBoundary.size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)6, Surface->LinesOnBoundary.size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->TrianglesOnBoundary.size() );
 
   // add outer atoms
-  TestMolecule = new molecule(tafel);
   Walker = new atom();
   Walker->type = carbon;
@@ -109 +111 @@
   Walker->node->Init(0.5, 0.5, 0.5 );
   TestMolecule->AddAtom(Walker);
-  TestMolecule->ActiveFlag = true;
-  TestList->insert(TestMolecule);
 
   // init maps
@@ -136 +136 @@
 
 
-/** Checks whether setup() does the right thing.
- */
-void AnalysisCorrelationToSurfaceUnitTest::SurfaceTest()
-{
-  CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->AtomCount );
-  CPPUNIT_ASSERT_EQUAL( 4, TestMolecule->AtomCount );
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, TestList->ListOfMolecules.size() );
-  CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->PointsOnBoundary.size() );
-  CPPUNIT_ASSERT_EQUAL( (size_t)6, Surface->LinesOnBoundary.size() );
-  CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->TrianglesOnBoundary.size() );
-};
-
 void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceTest()
 {
   // do the pair correlation
   surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
-//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
   CPPUNIT_ASSERT( surfacemap != NULL );
   CPPUNIT_ASSERT_EQUAL( (size_t)4, surfacemap->size() );
@@ -162 +149 @@
   surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
   // put pair correlation into bins and check with no range
-//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
   binmap = BinData( surfacemap, 0.5, 0., 0. );
   CPPUNIT_ASSERT_EQUAL( (size_t)1, binmap->size() );
-  OutputCorrelation ( (ofstream *)&cout, binmap );
+  //OutputCorrelation ( binmap );
   tester = binmap->begin();
   CPPUNIT_ASSERT_EQUAL( 0., tester->first );
@@ -176 +162 @@
   BinPairMap::iterator tester;
   surfacemap = CorrelationToSurface( TestList, hydrogen, Surface, LC );
-//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
   // ... and check with [0., 2.] range
   binmap = BinData( surfacemap, 0.5, 0., 2. );
   CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
-//  OutputCorrelation ( (ofstream *)&cout, binmap );
+  //OutputCorrelation ( binmap );
   tester = binmap->begin();
   CPPUNIT_ASSERT_EQUAL( 0., tester->first );
@@ -194 +179 @@
   BinPairMap::iterator tester;
   surfacemap = CorrelationToSurface( TestList, carbon, Surface, LC );
-//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
   // put pair correlation into bins and check with no range
   binmap = BinData( surfacemap, 0.5, 0., 0. );
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, binmap->size() );
   OutputCorrelation ( (ofstream *)&cout, binmap );
+  CPPUNIT_ASSERT_EQUAL( (size_t)9, binmap->size() );
   // inside point is first and must have negative value
-  tester = binmap->lower_bound(4.25-0.5); // start depends on the min value and
+  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.);
+  tester = binmap->lower_bound(-0.5);
   CPPUNIT_ASSERT( tester != binmap->end() );
   CPPUNIT_ASSERT_EQUAL( 1, tester->second );
@@ -213 +197 @@
   BinPairMap::iterator tester;
   surfacemap = CorrelationToSurface( TestList, carbon, Surface, LC );
-//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
   // ... and check with [0., 2.] range
   binmap = BinData( surfacemap, 0.5, -2., 4. );
+  OutputCorrelation ( (ofstream *)&cout, binmap );
   CPPUNIT_ASSERT_EQUAL( (size_t)13, binmap->size() );
-//  OutputCorrelation ( (ofstream *)&cout, binmap );
   // three outside points
-  tester = binmap->lower_bound(4.25-0.5);
+  tester = binmap->lower_bound(3.);
   CPPUNIT_ASSERT( tester != binmap->end() );
   CPPUNIT_ASSERT_EQUAL( 3, tester->second );
   // inner point
-  tester = binmap->lower_bound(0.);
+  tester = binmap->lower_bound(-0.5);
   CPPUNIT_ASSERT( tester != binmap->end() );
   CPPUNIT_ASSERT_EQUAL( 1, tester->second );
+
 };