Changes in src/unittests/LinkedCellUnitTest.cpp [68f03d:4ac1aa]

File:

• src/unittests/LinkedCellUnitTest.cpp (modified) (10 diffs)

src/unittests/LinkedCellUnitTest.cpp

@@ -38 +38 @@
   atom *Walker = NULL;
 
-  // init private all pointers to zero
-  TestMolecule = NULL;
-  hydrogen = NULL;
-  tafel = NULL;
-
   // construct element
-  hydrogen = new element;
-  hydrogen->Z = 1;
-  hydrogen->CovalentRadius = 0.23;
-  strcpy(hydrogen->name, "hydrogen");
-  strcpy(hydrogen->symbol, "H");
-
-  // construct periodentafel
-  tafel = World::getInstance().getPeriode();
-  tafel->AddElement(hydrogen);
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
 
   // construct molecule (water molecule)
   TestMolecule = World::getInstance().createMolecule();
+  CPPUNIT_ASSERT(TestMolecule != NULL && "could not create molecule");
   for (double x=0.5;x<3;x+=1.)
     for (double y=0.5;y<3;y+=1.)
       for (double z=0.5;z<3;z+=1.) {
         Walker = World::getInstance().createAtom();
+        CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
         Walker->type = hydrogen;
         *Walker->node = Vector(x, y, z );
@@ -67 +57 @@
   // construct linked cell
   LC = new LinkedCell (TestMolecule, 1.);
+  CPPUNIT_ASSERT(LC != NULL && "could not create LinkedCell");
 
   // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 3*3*3 );
-  Walker = TestMolecule->start->next;
-  CPPUNIT_ASSERT( TestMolecule->end != Walker );
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 3*3*3 );
 };
 
@@ -79 +68 @@
   delete(LC);
   World::purgeInstance();
-  MemoryUsageObserver::purgeInstance();
 };
 
@@ -197 +185 @@
 {
   // check all atoms
-  atom *Walker = TestMolecule->start;
-  while (Walker->next != TestMolecule->end) {
-    Walker = Walker->next;
-    CPPUNIT_ASSERT_EQUAL( true, LC->SetIndexToNode(Walker) );
+  for(molecule::iterator iter = TestMolecule->begin(); iter != TestMolecule->end();++iter){
+    CPPUNIT_ASSERT_EQUAL( true, LC->SetIndexToNode(*iter) );
   }
 
   // check internal vectors, returns false, because this atom is not in LC-list!
-  Walker = World::getInstance().createAtom();
-  Walker->setName("test");
-  Walker->x= Vector(1,1,1);
-  CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(Walker) );
-  World::getInstance().destroyAtom(Walker);
+  atom *newAtom = World::getInstance().createAtom();
+  newAtom->setName("test");
+  newAtom->x= Vector(1,1,1);
+  CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(newAtom) );
+  World::getInstance().destroyAtom(newAtom);
 
   // check out of bounds vectors
-  Walker = World::getInstance().createAtom();
-  Walker->setName("test");
-  Walker->x = Vector(0,-1,0);
-  CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(Walker) );
-  World::getInstance().destroyAtom(Walker);
+  newAtom = World::getInstance().createAtom();
+  newAtom->setName("test");
+  newAtom->x = Vector(0,-1,0);
+  CPPUNIT_ASSERT_EQUAL( false, LC->SetIndexToNode(newAtom) );
+  World::getInstance().destroyAtom(newAtom);
 };
 
@@ -278 +264 @@
   Vector tester;
   LinkedCell::LinkedNodes *ListOfPoints = NULL;
-  atom *Walker = NULL;
   size_t size = 0;
 
@@ -287 +272 @@
   size = ListOfPoints->size();
   CPPUNIT_ASSERT_EQUAL( (size_t)27, size );
-  Walker = TestMolecule->start;
-  Walker = TestMolecule->start;
-  while (Walker->next != TestMolecule->end) {
-    Walker = Walker->next;
-    ListOfPoints->remove(Walker);
+
+  for(molecule::iterator iter = TestMolecule->begin(); iter != TestMolecule->end(); ++iter){
+    ListOfPoints->remove((*iter));
     size--;
     CPPUNIT_ASSERT_EQUAL( size, ListOfPoints->size() );
@@ -306 +289 @@
   size=ListOfPoints->size();
   CPPUNIT_ASSERT_EQUAL( (size_t)8, size );
-  Walker = TestMolecule->start;
-  while (Walker->next != TestMolecule->end) {
-    Walker = Walker->next;
-    if ((Walker->x[0] <2) && (Walker->x[1] <2) && (Walker->x[2] <2)) {
-      ListOfPoints->remove(Walker);
+  for(molecule::iterator iter = TestMolecule->begin(); iter != TestMolecule->end(); ++iter){
+    if (((*iter)->x[0] <2) && ((*iter)->x[1] <2) && ((*iter)->x[2] <2)) {
+      ListOfPoints->remove(*iter);
       size--;
       CPPUNIT_ASSERT_EQUAL( size, ListOfPoints->size() );
@@ -326 +307 @@
   size=ListOfPoints->size();
   CPPUNIT_ASSERT_EQUAL( (size_t)27, size );
-  Walker = TestMolecule->start;
-  while (Walker->next != TestMolecule->end) {
-    Walker = Walker->next;
-    ListOfPoints->remove(Walker);
+  for(molecule::iterator iter = TestMolecule->begin(); iter!=TestMolecule->end();++iter){
+    ListOfPoints->remove(*iter);
     size--;
     CPPUNIT_ASSERT_EQUAL( size, ListOfPoints->size() );
@@ -346 +325 @@
   Vector tester;
   LinkedCell::LinkedNodes *ListOfPoints = NULL;
-  atom *Walker = NULL;
   size_t size = 0;
 
@@ -355 +333 @@
   size = ListOfPoints->size();
   CPPUNIT_ASSERT_EQUAL( (size_t)7, size );
-  Walker = TestMolecule->start;
-  while (Walker->next != TestMolecule->end) {
-    Walker = Walker->next;
-    if ((Walker->x.DistanceSquared(tester) - 1.) < MYEPSILON ) {
-      ListOfPoints->remove(Walker);
+  for(molecule::iterator iter = TestMolecule->begin(); iter!=TestMolecule->end();++iter){
+    if (((*iter)->x.DistanceSquared(tester) - 1.) < MYEPSILON ) {
+      ListOfPoints->remove(*iter);
       size--;
       CPPUNIT_ASSERT_EQUAL( size, ListOfPoints->size() );