/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2017 Frederik Heber. 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 . */ /* * BoostGraphCreatorUnitTest.cpp * * Created on: May 19, 2017 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif using namespace std; #include #include #include #include #include "CodePatterns/Assert.hpp" #include "Atom/atom.hpp" #include "Graph/BoostGraphCreator.hpp" #include "molecule.hpp" #include "Element/periodentafel.hpp" #include "World.hpp" #include "BoostGraphCreatorUnitTest.hpp" #ifdef HAVE_TESTRUNNER #include "UnitTestMain.hpp" #endif /*HAVE_TESTRUNNER*/ using namespace boost::assign; /********************************************** Test classes **************************************/ // Registers the fixture into the 'registry' CPPUNIT_TEST_SUITE_REGISTRATION( BoostGraphCreatorTest ); void BoostGraphCreatorTest::setUp() { BGCreator = new BoostGraphCreator; // 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"); atom *Walker = World::getInstance().createAtom(); CPPUNIT_ASSERT(Walker != NULL && "could not create atom"); Walker->setType(carbon); Walker->setPosition(Vector(5., 5., 5. )); TestMolecule->AddAtom(Walker); atom *OtherWalker = World::getInstance().createAtom(); CPPUNIT_ASSERT(OtherWalker != NULL && "could not create atom"); OtherWalker->setType(carbon); Walker->setPosition(Vector(6.5, 5., 5. )); TestMolecule->AddAtom(OtherWalker); Walker->addBond(OtherWalker); atom *HWalker = World::getInstance().createAtom(); CPPUNIT_ASSERT(HWalker != NULL && "could not create atom"); HWalker->setType(hydrogen); HWalker->setPosition(Vector(4.3, 4.5, 5. )); TestMolecule->AddAtom(HWalker); Walker->addBond(HWalker); HWalker = World::getInstance().createAtom(); CPPUNIT_ASSERT(HWalker != NULL && "could not create atom"); HWalker->setType(hydrogen); HWalker->setPosition(Vector(4.3, 5.5, 5. )); TestMolecule->AddAtom(HWalker); Walker->addBond(HWalker); HWalker = World::getInstance().createAtom(); CPPUNIT_ASSERT(HWalker != NULL && "could not create atom"); HWalker->setType(hydrogen); HWalker->setPosition(Vector(7.2, 4.5, 5. )); TestMolecule->AddAtom(HWalker); OtherWalker->addBond(HWalker); HWalker = World::getInstance().createAtom(); CPPUNIT_ASSERT(HWalker != NULL && "could not create atom"); HWalker->setType(hydrogen); HWalker->setPosition(Vector(7.2, 5.5, 5. )); TestMolecule->AddAtom(HWalker); OtherWalker->addBond(HWalker); // check that TestMolecule was correctly constructed CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 6 ); }; void BoostGraphCreatorTest::tearDown() { delete BGCreator; // 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 works. */ void BoostGraphCreatorTest::SetupTest() { // CPPUNIT_ASSERT_EQUAL (false, TestMolecule->empty()); } /** Tests whether createFromRange() works. */ void BoostGraphCreatorTest::createFromRangeTest() { // CPPUNIT_ASSERT_EQUAL (false, TestMolecule->empty()); }; static bool AlwaysTruePredicate(const bond &_bond) { return true; } /** Tests whether createFromMolecule() works. */ void BoostGraphCreatorTest::createFromMoleculeTest() { BGCreator->createFromMolecule(*TestMolecule, AlwaysTruePredicate); CPPUNIT_ASSERT_EQUAL ((size_t)6, BGCreator->getNumVertices()); CPPUNIT_ASSERT_EQUAL ((size_t)5, BGCreator->getNumEdges()); }; /** Tests whether createFromAtoms() works. */ void BoostGraphCreatorTest::createFromAtomsTest() { std::vector atoms; std::copy(TestMolecule->begin(), TestMolecule->end(), std::back_inserter(atoms)); BGCreator->createFromAtoms(atoms, AlwaysTruePredicate); CPPUNIT_ASSERT_EQUAL ((size_t)6, BGCreator->getNumVertices()); CPPUNIT_ASSERT_EQUAL ((size_t)5, BGCreator->getNumEdges()); };