/* * 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; };