Changes in src/unittests/CountBondsUnitTest.cpp [fe238c:920c70]

File:

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

src/unittests/CountBondsUnitTest.cpp

@@ -16 +16 @@
 #include <stdio.h>
 #include <cstring>
+
+#include "Helpers/Assert.hpp"
 
 #include "analysis_bonds.hpp"
@@ -24 +26 @@
 #include "molecule.hpp"
 #include "periodentafel.hpp"
+#include "World.hpp"
 #include "CountBondsUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
 
 /********************************************** Test classes **************************************/
@@ -36 +43 @@
   atom *Walker = NULL;
 
-  // init private all pointers to zero
-  molecules = NULL;
-  TestMolecule1 = NULL;
-  TestMolecule2 = NULL;
-  hydrogen = NULL;
-  oxygen = NULL;
-  tafel = NULL;
-
   // construct element
-  hydrogen = new element;
-  hydrogen->Z = 1;
-  hydrogen->CovalentRadius = 0.23;
-  strcpy(hydrogen->name, "hydrogen");
-  strcpy(hydrogen->symbol, "H");
-  oxygen = new element;
-  oxygen->Z = 8;
-  oxygen->CovalentRadius = 0.68;
-  strcpy(oxygen->name, "oxygen");
-  strcpy(oxygen->symbol, "O");
-
-  // construct periodentafel
-  tafel = new periodentafel;
-  tafel->AddElement(hydrogen);
-  tafel->AddElement(oxygen);
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  oxygen = World::getInstance().getPeriode()->FindElement(8);
+  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
+  CPPUNIT_ASSERT(oxygen != NULL && "could not find element oxygen");
 
   // construct molecule (water molecule)
-  molecules = new MoleculeListClass;
-  TestMolecule1 = new molecule(tafel);
-  Walker = new atom();
-  Walker->type = hydrogen;
-  Walker->node->Init(-0.2418, 0.9350, 0. );
+  TestMolecule1 = World::getInstance().createMolecule();
+  CPPUNIT_ASSERT(TestMolecule1 != NULL && "could not create first molecule");
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->type = hydrogen;
+  *Walker->node = Vector(-0.2418, 0.9350, 0. );
   TestMolecule1->AddAtom(Walker);
-  Walker = new atom();
-  Walker->type = hydrogen;
-  Walker->node->Init(0.9658, 0., 0. );
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->type = hydrogen;
+  *Walker->node = Vector(0.9658, 0., 0. );
   TestMolecule1->AddAtom(Walker);
-  Walker = new atom();
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = oxygen;
-  Walker->node->Init(0., 0., 0. );
+  *Walker->node = Vector(0., 0., 0. );
   TestMolecule1->AddAtom(Walker);
+
+  TestMolecule2 = World::getInstance().createMolecule();
+  CPPUNIT_ASSERT(TestMolecule2 != NULL && "could not create second molecule");
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->type = hydrogen;
+  *Walker->node = 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. );
+  TestMolecule2->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->type = oxygen;
+  *Walker->node = Vector(0., 0., 0. );
+  TestMolecule2->AddAtom(Walker);
+
+  molecules = World::getInstance().getMolecules();
+  CPPUNIT_ASSERT(molecules != NULL && "could not obtain list of molecules");
   molecules->insert(TestMolecule1);
-
-  TestMolecule2 = new molecule(tafel);
-  Walker = new atom();
-  Walker->type = hydrogen;
-  Walker->node->Init(-0.2418, 0.9350, 0. );
-  TestMolecule2->AddAtom(Walker);
-  Walker = new atom();
-  Walker->type = hydrogen;
-  Walker->node->Init(0.9658, 0., 0. );
-  TestMolecule2->AddAtom(Walker);
-  Walker = new atom();
-  Walker->type = oxygen;
-  Walker->node->Init(0., 0., 0. );
-  TestMolecule2->AddAtom(Walker);
   molecules->insert(TestMolecule2);
 
@@ -103 +101 @@
   // create a small file with table
   BG = new BondGraph(true);
+  CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
 
   // construct bond graphs
@@ -117 +116 @@
   delete(BG);
 
-  // remove molecule
-  delete(molecules);
-  // note that all the atoms are cleaned by TestMolecule
-  delete(tafel);
-  // note that element is cleaned by periodentafel
+  World::purgeInstance();
 };
 
@@ -153 +148 @@
 {
   double *mirror = new double[3];
+  CPPUNIT_ASSERT(mirror != NULL && "could not create array of doubles");
   for (int i=0;i<3;i++)
     mirror[i] = -1.;
@@ -160 +156 @@
 
   cout << "Case 1: offset of (3,0,0), hence angles are (104.5, 0, 75.5, 180) < 30." << endl;
-  Translator.Init(3,0,0);
+  Translator  = Vector(3,0,0);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-1.xyz");
-  Translator.Init(-3,0,0);
+  Translator = Vector(-3,0,0);
   TestMolecule2->Translate(&Translator);
 
   cout << "Case 2: offset of (0,3,0), hence angle are (14.5, 165.5, 90) < 30 (only three, because other 90 is missing due to first H01 only fulfilling H-bond criteria)." << endl;
-  Translator.Init(0,3,0);
+  Translator = Vector(0,3,0);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-2.xyz");
-  Translator.Init(0,-3,0);
+  Translator = Vector(0,-3,0);
   TestMolecule2->Translate(&Translator);
 
   cout << "Case 3: offset of (0,-3,0) and mirror, hence angle are (165.5, 90, 165.5, 90) > 30." << endl;
-  Translator.Init(0,-3,0);
+  Translator = Vector(0,-3,0);
   TestMolecule2->Scale((const double ** const)&mirror);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-3.xyz");
-  Translator.Init(0,3,0);
+  Translator = Vector(0,3,0);
   TestMolecule2->Translate(&Translator);
   TestMolecule2->Scale((const double ** const)&mirror);
 
   cout << "Case 4: offset of (2,1,0), hence angle are (78, 26.6, 102, 153.4) < 30." << endl;
-  Translator.Init(2,1,0);
+  Translator = Vector(2,1,0);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-4.xyz");
-  Translator.Init(-2,-1,0);
+  Translator = Vector(-2,-1,0);
   TestMolecule2->Translate(&Translator);
 
   cout << "Case 5: offset of (0,0,3), hence angle are (90, 90, 90, 90) > 30." << endl;
-  Translator.Init(0,0,3);
+  Translator = Vector(0,0,3);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-5.xyz");
-  Translator.Init(0,0,-3);
+  Translator = Vector(0,0,-3);
   TestMolecule2->Translate(&Translator);
 
   cout << "Case 6: offset of (-3,0,0) and mirror, hence angle are (75.5, 180, 104.5, 180) > 30." << endl;
-  Translator.Init(-3,0,0);
+  Translator = Vector(-3,0,0);
   TestMolecule2->Scale((const double ** const)&mirror);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-6.xyz");
-  Translator.Init(3,0,0);
+  Translator = Vector(3,0,0);
   TestMolecule2->Translate(&Translator);
   TestMolecule2->Scale((const double ** const)&mirror);
 
   cout << "Case 7: offset of (3,0,0) and mirror, hence angles are (104.5, 0, 104.5, 0) < 30, but interfering hydrogens." << endl;
-  Translator.Init(3,0,0);
+  Translator = Vector(3,0,0);
   TestMolecule2->Scale((const double ** const)&mirror);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-7.xyz");
-  Translator.Init(-3,0,0);
+  Translator = Vector(-3,0,0);
   TestMolecule2->Translate(&Translator);
   TestMolecule2->Scale((const double ** const)&mirror);
 
   cout << "Case 8: offset of (0,3,0), hence angle are (14.5, 90, 14.5, 90) < 30, but interfering hydrogens." << endl;
-  Translator.Init(0,3,0);
+  Translator = Vector(0,3,0);
   TestMolecule2->Scale((const double ** const)&mirror);
   TestMolecule2->Translate(&Translator);
   //OutputTestMolecule(TestMolecule2, "testmolecule2-8.xyz");
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
-  Translator.Init(0,-3,0);
-  TestMolecule2->Translate(&Translator);
-  TestMolecule2->Scale((const double ** const)&mirror);
-
-  delete(mirror);
-};
-
-
-/********************************************** 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;
-};
+  Translator = Vector(0,-3,0);
+  TestMolecule2->Translate(&Translator);
+  TestMolecule2->Scale((const double ** const)&mirror);
+
+  delete[](mirror);
+};