/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2010-2012 University of Bonn. All rights reserved.
*
*
* This file is part of MoleCuilder.
*
* MoleCuilder is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 2 of the License, or
* (at your option) any later version.
*
* MoleCuilder is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with MoleCuilder. If not, see .
*/
/*
* BondGraphUnitTest.cpp
*
* Created on: Oct 29, 2009
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
using namespace std;
#include
#include
#include
// include headers that implement a archive in simple text format
#include
#include
#include
#include
#include
#include "CodePatterns/Assert.hpp"
#include "Atom/atom.hpp"
#include "Bond/bond.hpp"
#include "CodePatterns/Log.hpp"
#include "Element/element.hpp"
#include "Graph/BondGraph.hpp"
#include "molecule.hpp"
#include "Element/periodentafel.hpp"
#include "World.hpp"
#include "WorldTime.hpp"
#include "BondGraphUnitTest.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;
// construct element
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 = World::getInstance().createMolecule();
CPPUNIT_ASSERT(TestMolecule != NULL && "could not create molecule");
Walker = World::getInstance().createAtom();
CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
Walker->setType(carbon);
Walker->setPosition(Vector(1., 0., 1. ));
TestMolecule->AddAtom(Walker);
Walker = World::getInstance().createAtom();
CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
Walker->setType(carbon);
Walker->setPosition(Vector(0., 1., 1. ));
TestMolecule->AddAtom(Walker);
Walker = World::getInstance().createAtom();
CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
Walker->setType(carbon);
Walker->setPosition(Vector(1., 1., 0. ));
TestMolecule->AddAtom(Walker);
Walker = World::getInstance().createAtom();
CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
Walker->setType(carbon);
Walker->setPosition(Vector(0., 0., 0. ));
TestMolecule->AddAtom(Walker);
// check that TestMolecule was correctly constructed
CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
// create stream with table
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";
// created bad stream (i.e. non-present file)
dummy.setstate(ios::eofbit);
CPPUNIT_ASSERT(dummy.eof());
BG = new BondGraph(true);
CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
};
void BondGraphTest::tearDown()
{
// remove the file
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();
logger::purgeInstance();
};
/** Tests whether setup worked.
*/
void BondGraphTest::SetupTest()
{
CPPUNIT_ASSERT_EQUAL (false, TestMolecule->empty());
CPPUNIT_ASSERT_EQUAL ((size_t)4, TestMolecule->size());
};
/** UnitTest for BondGraphTest::LoadBondLengthTable().
*/
void BondGraphTest::LoadTableTest()
{
CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(test) );
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) );
};
/** UnitTest for BondGraphTest::CreateAdjacency().
*/
void BondGraphTest::ConstructGraphFromTableTest()
{
molecule::iterator Walker = TestMolecule->begin();
molecule::iterator Runner = TestMolecule->begin();
Runner++;
CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(test) );
World::AtomComposite Set = TestMolecule->getAtomSet();
BG->CreateAdjacency(Set);
CPPUNIT_ASSERT( TestMolecule->getBondCount() != 0);
CPPUNIT_ASSERT_EQUAL( true , (*Walker)->IsBondedTo(WorldTime::getTime(), (*Runner)) );
};
/** UnitTest for BondGraphTest::CreateAdjacency().
*/
void BondGraphTest::ConstructGraphFromCovalentRadiiTest()
{
CPPUNIT_ASSERT_EQUAL( false , BG->LoadBondLengthTable(dummy) );
World::AtomComposite Set = TestMolecule->getAtomSet();
BG->CreateAdjacency(Set);
CPPUNIT_ASSERT( TestMolecule->getBondCount() != 0);
// this cannot be assured using dynamic IDs
//CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
};
/** UnitTest for operator==()
*/
void BondGraphTest::EqualityTest()
{
// compare to self
CPPUNIT_ASSERT( *BG == *BG );
// create other instance
BondGraph *BG2 = new BondGraph(true);
CPPUNIT_ASSERT( *BG == *BG2 );
BG2->IsAngstroem = false;
CPPUNIT_ASSERT( *BG != *BG2 );
delete BG2;
};
/** UnitTest for serialization
*/
void BondGraphTest::SerializationTest()
{
// write element to stream
std::stringstream stream;
boost::archive::text_oarchive oa(stream);
oa << BG;
std::cout << "Contents of archive is " << stream.str() << std::endl;
// create and open an archive for input
boost::archive::text_iarchive ia(stream);
// read class state from archive
BondGraph *BG2;
ia >> BG2;
CPPUNIT_ASSERT (*BG == *BG2);
delete BG2;
};