source: molecuilder/src/unittests/bondgraphunittest.cpp@ 90c4460

/*
 * bondgraphunittest.cpp
 *
 *  Created on: Oct 29, 2009
 *      Author: heber
 */

using namespace std;

#include <cppunit/CompilerOutputter.h>
#include <cppunit/extensions/TestFactoryRegistry.h>
#include <cppunit/ui/text/TestRunner.h>

#include <iostream>
#include <stdio.h>
#include <cstring>

#include "World.hpp"
#include "atom.hpp"
#include "bond.hpp"
#include "bondgraph.hpp"
#include "element.hpp"
#include "log.hpp"
#include "molecule.hpp"
#include "periodentafel.hpp"
#include "bondgraphunittest.hpp"
#include "World.hpp"

#ifdef HAVE_TESTRUNNER
#include "UnitTestMain.hpp"
#endif /*HAVE_TESTRUNNER*/

/********************************************** Test classes **************************************/

// Registers the fixture into the 'registry'
CPPUNIT_TEST_SUITE_REGISTRATION( BondGraphTest );


void BondGraphTest::setUp()
{
  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;
  hydrogen->VanDerWaalsRadius = 1.09;
  strcpy(hydrogen->name, "hydrogen");
  strcpy(hydrogen->symbol, "H");
  carbon = new element;
  carbon->Z = 2;
  carbon->CovalentRadius = 0.68;
  carbon->VanDerWaalsRadius = 1.7;
  strcpy(carbon->name, "carbon");
  strcpy(carbon->symbol, "C");


  // construct periodentafel
  tafel = World::getInstance().getPeriode();
  tafel->AddElement(hydrogen);
  tafel->AddElement(carbon);

  // construct molecule (tetraeder of hydrogens)
  TestMolecule = World::getInstance().createMolecule();
  Walker = World::getInstance().createAtom();
  Walker->type = carbon;
  Walker->node->Init(1., 0., 1. );
  TestMolecule->AddAtom(Walker);
  Walker = World::getInstance().createAtom();
  Walker->type = carbon;
  Walker->node->Init(0., 1., 1. );
  TestMolecule->AddAtom(Walker);
  Walker = World::getInstance().createAtom();
  Walker->type = carbon;
  Walker->node->Init(1., 1., 0. );
  TestMolecule->AddAtom(Walker);
  Walker = World::getInstance().createAtom();
  Walker->type = carbon;
  Walker->node->Init(0., 0., 0. );
  TestMolecule->AddAtom(Walker);

  // check that TestMolecule was correctly constructed
  CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );

  // create a small file with table
  dummyname = new string("dummy.dat");
  filename = new string("test.dat");
  ofstream test(filename->c_str());
  test << ".\tH\tC\n";
  test << "H\t1.\t1.2\n";
  test << "C\t1.2\t1.5\n";
  test.close();
  BG = new BondGraph(true);
};


void BondGraphTest::tearDown()
{
  // remove the file
  remove(filename->c_str());
  delete(filename);
  delete(dummyname);
  delete(BG);

  // remove molecule
  World::getInstance().destroyMolecule(TestMolecule);
  // note that all the atoms, molecules, the tafel and the elements
  // are all cleaned when the world is destroyed
  World::purgeInstance();
  MemoryUsageObserver::purgeInstance();
  logger::purgeInstance();
};

/** UnitTest for BondGraphTest::LoadBondLengthTable().
 */
void BondGraphTest::LoadTableTest()
{
  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) );
};

/** UnitTest for BondGraphTest::ConstructBondGraph().
 */
void BondGraphTest::ConstructGraphFromTableTest()
{
  atom *Walker = TestMolecule->start->next;
  atom *Runner = TestMolecule->end->previous;
  CPPUNIT_ASSERT( TestMolecule->end != Walker );
  CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(*filename) );
  CPPUNIT_ASSERT_EQUAL( true , BG->ConstructBondGraph(TestMolecule) );
  CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
};

/** UnitTest for BondGraphTest::ConstructBondGraph().
 */
void BondGraphTest::ConstructGraphFromCovalentRadiiTest()
{
  atom *Walker = TestMolecule->start->next;
  atom *Runner = TestMolecule->end->previous;
  CPPUNIT_ASSERT( TestMolecule->end != Walker );
  CPPUNIT_ASSERT_EQUAL( false , BG->LoadBondLengthTable(*dummyname) );
  CPPUNIT_ASSERT_EQUAL( true , BG->ConstructBondGraph(TestMolecule) );
  CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
};