Changes in src/unittests/CountBondsUnitTest.cpp [920c70:d74077]

File:

• src/unittests/CountBondsUnitTest.cpp (modified) (11 diffs)

src/unittests/CountBondsUnitTest.cpp

@@ -54 +54 @@
   Walker = World::getInstance().createAtom();
   CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->type = hydrogen;
-  *Walker->node = Vector(-0.2418, 0.9350, 0. );
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(-0.2418, 0.9350, 0. ));
   TestMolecule1->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
   CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->type = hydrogen;
-  *Walker->node = Vector(0.9658, 0., 0. );
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0.9658, 0., 0. ));
   TestMolecule1->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
   CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->type = oxygen;
-  *Walker->node = Vector(0., 0., 0. );
+  Walker->setType(oxygen);
+  Walker->setPosition(Vector(0., 0., 0. ));
   TestMolecule1->AddAtom(Walker);
 
@@ -72 +72 @@
   Walker = World::getInstance().createAtom();
   CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->type = hydrogen;
-  *Walker->node = Vector(-0.2418, 0.9350, 0. );
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(-0.2418, 0.9350, 0. ));
   TestMolecule2->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
   CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->type = hydrogen;
-  *Walker->node = Vector(0.9658, 0., 0. );
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0.9658, 0., 0. ));
   TestMolecule2->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
   CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->type = oxygen;
-  *Walker->node = Vector(0., 0., 0. );
+  Walker->setType(oxygen);
+  Walker->setPosition(Vector(0., 0., 0. ));
   TestMolecule2->AddAtom(Walker);
 
@@ -92 +92 @@
 
   // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestMolecule1->AtomCount, 3 );
-  Walker = TestMolecule1->start->next;
-  CPPUNIT_ASSERT( TestMolecule1->end != Walker );
-  CPPUNIT_ASSERT_EQUAL( TestMolecule2->AtomCount, 3 );
-  Walker = TestMolecule2->start->next;
-  CPPUNIT_ASSERT( TestMolecule2->end != Walker );
+  CPPUNIT_ASSERT_EQUAL( TestMolecule1->getAtomCount(), 3 );
+  CPPUNIT_ASSERT_EQUAL( TestMolecule2->getAtomCount(), 3 );
 
   // create a small file with table
@@ -158 +154 @@
   Translator  = Vector(3,0,0);
   TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen) );
+  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-1.xyz");
   Translator = Vector(-3,0,0);
@@ -167 +163 @@
   Translator = Vector(0,3,0);
   TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
+  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-2.xyz");
   Translator = Vector(0,-3,0);
@@ -176 +172 @@
   TestMolecule2->Scale((const double ** const)&mirror);
   TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-3.xyz");
   Translator = Vector(0,3,0);
@@ -185 +181 @@
   Translator = Vector(2,1,0);
   TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
+  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-4.xyz");
   Translator = Vector(-2,-1,0);
@@ -193 +189 @@
   Translator = Vector(0,0,3);
   TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-5.xyz");
   Translator = Vector(0,0,-3);
@@ -202 +198 @@
   TestMolecule2->Scale((const double ** const)&mirror);
   TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-6.xyz");
   Translator = Vector(3,0,0);
@@ -212 +208 @@
   TestMolecule2->Scale((const double ** const)&mirror);
   TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-7.xyz");
   Translator = Vector(-3,0,0);
@@ -223 +219 @@
   TestMolecule2->Translate(&Translator);
   //OutputTestMolecule(TestMolecule2, "testmolecule2-8.xyz");
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
   Translator = Vector(0,-3,0);
   TestMolecule2->Translate(&Translator);