Changes in src/unittests/analysisbondsunittest.cpp [6056f1:4eb4fe]

File:

• src/unittests/analysisbondsunittest.cpp (modified) (4 diffs)

src/unittests/analysisbondsunittest.cpp

@@ -14 +14 @@
 #include <iostream>
 #include <stdio.h>
+#include <cstring>
 
+#include "World.hpp"
+#include "analysis_bonds.hpp"
+#include "analysisbondsunittest.hpp"
 #include "atom.hpp"
 #include "bond.hpp"
@@ -21 +25 @@
 #include "molecule.hpp"
 #include "periodentafel.hpp"
-#include "analysisbondsunittest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
 
 /********************************************** Test classes **************************************/
@@ -33 +40 @@
   atom *Walker = NULL;
 
-  // init private all pointers to zero
-  TestMolecule = NULL;
-  hydrogen = NULL;
-  tafel = NULL;
-
-  // construct element
-  hydrogen = new element;
-  hydrogen->Z = 1;
-  strcpy(hydrogen->name, "hydrogen");
-  strcpy(hydrogen->symbol, "H");
-  carbon = new element;
-  carbon->Z = 2;
-  strcpy(carbon->name, "carbon");
-  strcpy(carbon->symbol, "C");
-
-
-  // construct periodentafel
-  tafel = new periodentafel;
-  tafel->AddElement(hydrogen);
-  tafel->AddElement(carbon);
+  // get elements
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  carbon = World::getInstance().getPeriode()->FindElement(6);
+  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
+  CPPUNIT_ASSERT(carbon != NULL && "could not find element carbon");
 
   // construct molecule (tetraeder of hydrogens)
-  TestMolecule = new molecule(tafel);
-  Walker = new atom();
+  TestMolecule = World::getInstance().createMolecule();
+  CPPUNIT_ASSERT(TestMolecule != NULL && "could not create molecule");
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
-  Walker->node->Init(1., 0., 1. );
+  *Walker->node = Vector(1.5, 0., 1.5 );
   TestMolecule->AddAtom(Walker);
-  Walker = new atom();
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
-  Walker->node->Init(0., 1., 1. );
+  *Walker->node = Vector(0., 1.5, 1.5 );
   TestMolecule->AddAtom(Walker);
-  Walker = new atom();
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
-  Walker->node->Init(1., 1., 0. );
+  *Walker->node = Vector(1.5, 1.5, 0. );
   TestMolecule->AddAtom(Walker);
-  Walker = new atom();
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
   Walker->type = hydrogen;
-  Walker->node->Init(0., 0., 0. );
+  *Walker->node = Vector(0., 0., 0. );
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->type = carbon;
+  *Walker->node = Vector(0.5, 0.5, 0.5 );
   TestMolecule->AddAtom(Walker);
 
   // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 5 );
 
   // create a small file with table
   filename = new string("test.dat");
+  CPPUNIT_ASSERT(filename != NULL && "could not create string");
   ofstream test(filename->c_str());
-  test << ".\tH\tC\n";
-  test << "H\t1.\t1.2\n";
-  test << "C\t1.2\t1.5\n";
+  test << ".\tH\tHe\tLi\tBe\tB\tC\n";
+  test << "H\t1.\t1.\t1.\t1.\t1.\t1.2\n";
+  test << "He\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "Li\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "Be\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "B\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "C\t1.2\t1.\t1.\t1.\t1.\t1.5\n";
+  test.close();
   BG = new BondGraph(true);
+  CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
+
+  CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(*filename) );
+  CPPUNIT_ASSERT_EQUAL( 1., BG->GetBondLength(0,0) );
+  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,5) );
+  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(5,5) );
+
+  BG->ConstructBondGraph(TestMolecule);
 };
 
@@ -94 +110 @@
 
   // remove molecule
-  delete(TestMolecule);
+  World::getInstance().destroyMolecule(TestMolecule);
   // note that all the atoms are cleaned by TestMolecule
-  delete(tafel);
-  // note that element is cleaned by periodentafel
+  World::purgeInstance();
 };
 
-/** UnitTest for AnalysisBondsTest::LoadBondLengthTable().
+/** UnitTest for GetMaxMinMeanBondCount().
  */
-void AnalysisBondsTest::BondsTest()
+void AnalysisBondsTest::GetMaxMinMeanBondCountTest()
 {
-  CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(*filename) );
-  CPPUNIT_ASSERT_EQUAL( 1., BG->GetBondLength(0,0) );
-  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,1) );
-  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(1,1) );
-
-  CPPUNIT_ASSERT_EQUAL( true , true );
+  double Min = 20.; // check that initialization resets these arbitrary values
+  double Mean = 200.;
+  double Max = 1e-6;
+  GetMaxMinMeanBondCount(TestMolecule, Min, Mean, Max);
+  CPPUNIT_ASSERT_EQUAL( 1., Min );
+  CPPUNIT_ASSERT_EQUAL( 1.6, Mean );
+  CPPUNIT_ASSERT_EQUAL( 4., Max );
 
 };
 
-/********************************************** Main routine **************************************/
+/** UnitTest for MinMaxBondDistanceBetweenElements().
+ */
+void AnalysisBondsTest::MinMeanMaxBondDistanceBetweenElementsTest()
+{
+  double Min = 20.; // check that initialization resets these arbitrary values
+  double Mean = 2e+6;
+  double Max = 1e-6;
+  double Min2 = 20.;
+  double Mean2 = 2e+6;
+  double Max2 = 1e-6;
+  const double maxbondlength = sqrt(1.*1. + 1.*1. + .5*.5);
+  const double minbondlength = sqrt(.5*.5 + .5*.5 + .5*.5);
+  const double meanbondlength = (minbondlength+3.*maxbondlength)/4.;
+  // check bond lengths C-H
+  MinMeanMaxBondDistanceBetweenElements(TestMolecule, hydrogen, carbon, Min, Mean, Max);
+  CPPUNIT_ASSERT_EQUAL( minbondlength , Min );
+  CPPUNIT_ASSERT_EQUAL( meanbondlength , Mean );
+  CPPUNIT_ASSERT_EQUAL( maxbondlength , Max );
 
-int main(int argc, char **argv)
-{
-  // Get the top level suite from the registry
-  CppUnit::Test *suite = CppUnit::TestFactoryRegistry::getRegistry().makeTest();
+  // check that elements are symmetric, i.e. C-H == H-C
+  MinMeanMaxBondDistanceBetweenElements(TestMolecule, carbon, hydrogen, Min2, Mean2, Max2);
+  CPPUNIT_ASSERT_EQUAL( Min , Min2 );
+  CPPUNIT_ASSERT_EQUAL( Mean , Mean2 );
+  CPPUNIT_ASSERT_EQUAL( Max , Max2 );
 
-  // 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;
+  // check no bond case (no bonds H-H in system!)
+  MinMeanMaxBondDistanceBetweenElements(TestMolecule, hydrogen, hydrogen, Min, Mean, Max);
+  CPPUNIT_ASSERT_EQUAL( 0. , Min );
+  CPPUNIT_ASSERT_EQUAL( 0. , Mean );
+  CPPUNIT_ASSERT_EQUAL( 0. , Max );
 };