/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010-2012 University of Bonn. All rights reserved. * Copyright (C) 2013 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 . */ /* * AdjacencyListUnitTest.cpp * * Created on: Oct 17, 2011 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "AdjacencyListUnitTest.hpp" #include #include #include #include #include #include #include #include #include "CodePatterns/Assert.hpp" #include "CodePatterns/Log.hpp" #include "Atom/atom.hpp" #include "Descriptors/AtomDescriptor.hpp" #include "Element/element.hpp" #include "Element/periodentafel.hpp" #include "Graph/AdjacencyList.hpp" #include "molecule.hpp" #include "World.hpp" #include "WorldTime.hpp" #ifdef HAVE_TESTRUNNER #include "UnitTestMain.hpp" #endif /*HAVE_TESTRUNNER*/ /********************************************** Test classes **************************************/ // Registers the fixture into the 'registry' CPPUNIT_TEST_SUITE_REGISTRATION( AdjacencyListTest ); const std::string adjacencyfile ="\ 1 2\n\ 2 1 3\n\ 3 2 4\n\ 4 3 5\n\ 5 4 6\n\ 6 5 7\n\ 7 6 8\n\ 8 7 9\n\ 9 8 10\n\ 10 9\n"; const std::string wrongadjacencyfile1 ="\ 1 2\n\ 2 1\n\ 4 5\n\ 5 4 6\n\ 6 5 7\n\ 7 6 8\n\ 8 7 9\n\ 9 8 10\n\ 10 9\n"; const std::string wrongadjacencyfile2 ="\ 1 2\n\ 2 1 3\n\ 3 2 4\n\ 4 3 5\n\ 5 4 6\n\ 6 5 7\n\ 7 6 8\n\ 8 7 9\n\ 9 8 10\n\ 10 9 11\n\ 11 10\n"; const std::string wrongadjacencyfile3 ="\ 1 2\n\ 2 1 3\n\ 3 2 4\n\ 4 3 5\n\ 5 4 7\n\ 6\n\ 7 5 8\n\ 8 7 9\n\ 9 8 10\n\ 10 9\n"; // set up and tear down void AdjacencyListTest::setUp() { // failing asserts should be thrown ASSERT_DO(Assert::Throw); const element *hydrogen = World::getInstance().getPeriode()->FindElement(1); CPPUNIT_ASSERT(hydrogen != NULL); TestMolecule = World::getInstance().createMolecule(); CPPUNIT_ASSERT(TestMolecule != NULL); for(int i=0;isetType(hydrogen); TestMolecule->AddAtom(_atom); atoms.push_back(_atom); atomIds.push_back(_atom->getId()); } CPPUNIT_ASSERT_EQUAL( (size_t)ATOM_COUNT, atoms.size()); CPPUNIT_ASSERT_EQUAL( (size_t)ATOM_COUNT, atomIds.size()); // create linear chain for(int i=0;iaddBond(WorldTime::getTime(), atoms[i+1]); // create map as it should be for(int i=0;iremoveAtomsinMolecule(); World::getInstance().destroyMolecule(TestMolecule); // destroy World World::purgeInstance(); // logger::purgeInstance(); // errorLogger::purgeInstance(); } /** Unit tests for AdjacencyList::CreateMap(). * */ void AdjacencyListTest::CreateMapTest() { std::stringstream input; AdjacencyList FileAdjacency(input); AdjacencyList WorldAdjacency(atomIds); // check size (it's 8*2 + 2*1 = 18 keys) CPPUNIT_ASSERT_EQUAL( (size_t)18, WorldAdjacency.atombondmap.size() ); CPPUNIT_ASSERT_EQUAL( (size_t)0, FileAdjacency.atombondmap.size() ); // check equality CPPUNIT_ASSERT( comparisonMap.size() == WorldAdjacency.atombondmap.size() ); // std::cout << "comparisonMap: " << comparisonMap << std::endl; // std::cout << "WorldAdjacency.atombondmap: " << WorldAdjacency.atombondmap << std::endl; CPPUNIT_ASSERT( comparisonMap == WorldAdjacency.atombondmap ); // check non-equality: more comparisonMap.insert( std::make_pair( (atomId_t)10, (atomId_t)8) ); CPPUNIT_ASSERT( comparisonMap != WorldAdjacency.atombondmap ); comparisonMap.erase((atomId_t)10); // check non-equality: less comparisonMap.erase((atomId_t)9); CPPUNIT_ASSERT( comparisonMap != WorldAdjacency.atombondmap ); } /** Unit tests for AdjacencyList::ParseIntoMap(). * */ void AdjacencyListTest::ParseIntoMapTest() { std::stringstream input(adjacencyfile); AdjacencyList FileAdjacency(input); AdjacencyList WorldAdjacency; // check size (it's 8*2 + 2*1 = 18 keys) CPPUNIT_ASSERT_EQUAL( (size_t)0, WorldAdjacency.atombondmap.size() ); CPPUNIT_ASSERT_EQUAL( (size_t)18, FileAdjacency.atombondmap.size() ); // check equality CPPUNIT_ASSERT( comparisonMap.size() == FileAdjacency.atombondmap.size() ); CPPUNIT_ASSERT( comparisonMap == FileAdjacency.atombondmap ); // check non-equality: more comparisonMap.insert( std::make_pair( (atomId_t)10, (atomId_t)8) ); CPPUNIT_ASSERT( comparisonMap != FileAdjacency.atombondmap ); comparisonMap.erase((atomId_t)10); // check non-equality: less comparisonMap.erase((atomId_t)9); CPPUNIT_ASSERT( comparisonMap != FileAdjacency.atombondmap ); } /** Unit tests for AdjacencyList::StoreToFile(). * */ void AdjacencyListTest::StoreToFileTest() { std::stringstream input(adjacencyfile); AdjacencyList FileAdjacency(input); // check size (it's 8*2 + 2*1 = 18 keys) CPPUNIT_ASSERT_EQUAL( (size_t)18, FileAdjacency.atombondmap.size() ); // store to file std::stringstream output; FileAdjacency.StoreToFile(output); CPPUNIT_ASSERT_EQUAL( input.str(), output.str() ); } /** Unit tests for AdjacencyList::operator<(). * */ void AdjacencyListTest::operatorGreaterLessTest() { std::stringstream input(adjacencyfile); AdjacencyList FileAdjacency(input); AdjacencyList WorldAdjacency; // assert empty set is subset of some filled set (empty sets should always return true) CPPUNIT_ASSERT( FileAdjacency.atombondmap.size() != WorldAdjacency.atombondmap.size() ); CPPUNIT_ASSERT( FileAdjacency.atombondmap != WorldAdjacency.atombondmap ); CPPUNIT_ASSERT( WorldAdjacency < FileAdjacency ); CPPUNIT_ASSERT( !(WorldAdjacency > FileAdjacency) ); // parse in external map WorldAdjacency.CreateMap(atomIds); // assert equality after parsing CPPUNIT_ASSERT_EQUAL( FileAdjacency.atombondmap.size(), WorldAdjacency.atombondmap.size() ); CPPUNIT_ASSERT( FileAdjacency.atombondmap == WorldAdjacency.atombondmap ); CPPUNIT_ASSERT( WorldAdjacency < FileAdjacency ); CPPUNIT_ASSERT( WorldAdjacency > FileAdjacency ); // remove one entry from the world WorldAdjacency.atombondmap.erase((atomId_t)9); CPPUNIT_ASSERT( WorldAdjacency < FileAdjacency ); CPPUNIT_ASSERT( !(WorldAdjacency > FileAdjacency) ); } /** Unit tests for AdjacencyList::operator==(). * */ void AdjacencyListTest::operatorEqualTest() { std::stringstream input(adjacencyfile); AdjacencyList FileAdjacency(input); AdjacencyList WorldAdjacency; // assert equality before parsing (empty sets should always return true) CPPUNIT_ASSERT( FileAdjacency.atombondmap.size() != WorldAdjacency.atombondmap.size() ); CPPUNIT_ASSERT( FileAdjacency.atombondmap != WorldAdjacency.atombondmap ); CPPUNIT_ASSERT( WorldAdjacency != FileAdjacency ); // parse in external map WorldAdjacency.CreateMap(atomIds); // assert equality after parsing CPPUNIT_ASSERT_EQUAL( FileAdjacency.atombondmap.size(), WorldAdjacency.atombondmap.size() ); CPPUNIT_ASSERT( FileAdjacency.atombondmap == WorldAdjacency.atombondmap ); CPPUNIT_ASSERT( WorldAdjacency == FileAdjacency ); } /** Unit tests for AdjacencyList::operator()(). * */ void AdjacencyListTest::CheckAgainstSubsetTest() { AdjacencyList WorldAdjacency(atomIds); { // parse right std::stringstream input(adjacencyfile); AdjacencyList FileAdjacency(input); CPPUNIT_ASSERT( (WorldAdjacency > FileAdjacency) && (WorldAdjacency < FileAdjacency) ); } { // parse wrong1 (more atoms in the world than in file, hence wrong) std::stringstream input(wrongadjacencyfile1); AdjacencyList FileAdjacency(input); CPPUNIT_ASSERT( !(WorldAdjacency < FileAdjacency) && (WorldAdjacency > FileAdjacency) ); } { // remove third atom (index starts at 0) and test for equality then std::vector validids; std::remove_copy_if(atomIds.begin(), atomIds.end(), std::back_inserter(validids), boost::lambda::_1 == (atomId_t)2); CPPUNIT_ASSERT_EQUAL( (size_t)ATOM_COUNT-1, validids.size() ); AdjacencyList RestrictedWorldAdjacency(validids); // parse wrong1 (more atoms in the world than in file, hence wrong) std::stringstream input(wrongadjacencyfile1); AdjacencyList FileAdjacency(input); CPPUNIT_ASSERT( RestrictedWorldAdjacency == FileAdjacency ); } { // parse wrong2 (there is no atom 10, but present in file. hence true) std::stringstream input(wrongadjacencyfile2); AdjacencyList FileAdjacency(input); CPPUNIT_ASSERT( !(WorldAdjacency > FileAdjacency) && (WorldAdjacency < FileAdjacency) ); } { // parse wrong3 (6 is skipped in connection, hence neither is subset) std::stringstream input(wrongadjacencyfile3); AdjacencyList FileAdjacency(input); // WorldAdjacency.StoreToFile((std::ostream &)std::cout); // FileAdjacency.StoreToFile((std::ostream &)std::cout); CPPUNIT_ASSERT( WorldAdjacency != FileAdjacency ); } }