Changes in src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp [4eb4fe:c6394d]

File:

• src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (9 diffs)

src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -24 +24 @@
 #include "periodentafel.hpp"
 #include "tesselation.hpp"
-#include "World.hpp"
-
-#include "Helpers/Assert.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
 
 /********************************************** Test classes **************************************/
@@ -39 +32 @@
 void AnalysisCorrelationToSurfaceUnitTest::setUp()
 {
-  //ASSERT_DO(Assert::Throw);
-
   atom *Walker = NULL;
 
   // init private all pointers to zero
   TestList = NULL;
-  TestSurfaceMolecule = NULL;
+  TestMolecule = NULL;
+  hydrogen = NULL;
+  tafel = NULL;
   surfacemap = NULL;
   binmap = NULL;
@@ -51 +44 @@
   LC = NULL;
 
+  // construct element
+  hydrogen = new element;
+  hydrogen->Z = 1;
+  strcpy(hydrogen->name, "hydrogen");
+  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);
+  tafel->AddElement(carbon);
+
   // construct molecule (tetraeder of hydrogens) base
-  hydrogen = World::getInstance().getPeriode()->FindElement(1);
-  TestSurfaceMolecule = World::getInstance().createMolecule();
-  Walker = World::getInstance().createAtom();
-  Walker->type = hydrogen;
-  *Walker->node = Vector(1., 0., 1. );
-
-  TestSurfaceMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  Walker->type = hydrogen;
-  *Walker->node = Vector(0., 1., 1. );
-  TestSurfaceMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  Walker->type = hydrogen;
-  *Walker->node = Vector(1., 1., 0. );
-  TestSurfaceMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  Walker->type = hydrogen;
-  *Walker->node = Vector(0., 0., 0. );
-  TestSurfaceMolecule->AddAtom(Walker);
+  TestMolecule = new molecule(tafel);
+  Walker = new atom();
+  Walker->type = hydrogen;
+  Walker->node->Init(1., 0., 1. );
+  TestMolecule->AddAtom(Walker);
+  Walker = new atom();
+  Walker->type = hydrogen;
+  Walker->node->Init(0., 1., 1. );
+  TestMolecule->AddAtom(Walker);
+  Walker = new atom();
+  Walker->type = hydrogen;
+  Walker->node->Init(1., 1., 0. );
+  TestMolecule->AddAtom(Walker);
+  Walker = new atom();
+  Walker->type = hydrogen;
+  Walker->node->Init(0., 0., 0. );
+  TestMolecule->AddAtom(Walker);
 
   // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->AtomCount, 4 );
-
-  TestList = World::getInstance().getMolecules();
-  TestSurfaceMolecule->ActiveFlag = true;
-  TestList->insert(TestSurfaceMolecule);
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
+
+  TestList = new MoleculeListClass;
+  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
-  carbon = World::getInstance().getPeriode()->FindElement(6);
-  TestSurfaceMolecule = World::getInstance().createMolecule();
-  Walker = World::getInstance().createAtom();
-  Walker->type = carbon;
-  *Walker->node = Vector(4., 0., 4. );
-  TestSurfaceMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  Walker->type = carbon;
-  *Walker->node = Vector(0., 4., 4. );
-  TestSurfaceMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  Walker->type = carbon;
-  *Walker->node = Vector(4., 4., 0. );
-  TestSurfaceMolecule->AddAtom(Walker);
+  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 = World::getInstance().createAtom();
-  Walker->type = carbon;
-  *Walker->node = Vector(0.5, 0.5, 0.5 );
-  TestSurfaceMolecule->AddAtom(Walker);
-  TestSurfaceMolecule->ActiveFlag = true;
-  TestList->insert(TestSurfaceMolecule);
+  Walker = new atom();
+  Walker->type = carbon;
+  Walker->node->Init(0.5, 0.5, 0.5 );
+  TestMolecule->AddAtom(Walker);
 
   // init maps
@@ -121 +126 @@
     delete(binmap);
 
+  // remove
+  delete(TestList);
   delete(Surface);
   // note that all the atoms are cleaned by TestMolecule
   delete(LC);
-  World::purgeInstance();
-  MemoryUsageObserver::purgeInstance();
-  logger::purgeInstance();
-};
-
-
-/** Checks whether setup() does the right thing.
- */
-void AnalysisCorrelationToSurfaceUnitTest::SurfaceTest()
-{
-  CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->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() );
-};
+  delete(tafel);
+  // note that element is cleaned by periodentafel
+};
+
 
 void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceTest()
@@ -145 +140 @@
   // 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() );
@@ -155 +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 );
@@ -169 +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 );
@@ -187 +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. );
-  //OutputCorrelation ( (ofstream *)&cout, binmap );
+  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 );
@@ -206 +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 );
+  OutputCorrelation ( (ofstream *)&cout, binmap );
   CPPUNIT_ASSERT_EQUAL( (size_t)13, binmap->size() );
   // 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 );
-};
+
+};
+
+/********************************************** Main routine **************************************/
+
+int main(int argc, char **argv)
+{
+  // Get the top level suite from the registry
+  CppUnit::Test *suite = CppUnit::TestFactoryRegistry::getRegistry().makeTest();
+
+  // Adds the test to the list of test to run
+  CppUnit::TextUi::TestRunner runner;
+  runner.addTest( suite );
+
+  // Change the default outputter to a compiler error format outputter
+  runner.setOutputter( new CppUnit::CompilerOutputter( &runner.result(),
+                                                       std::cerr ) );
+  // Run the tests.
+  bool wasSucessful = runner.run();
+
+  // Return error code 1 if the one of test failed.
+  return wasSucessful ? 0 : 1;
+};