[9e4fd1] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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[0aa122] | 4 | * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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[5aaa43] | 5 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
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[94d5ac6] | 6 | *
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| 7 | *
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| 8 | * This file is part of MoleCuilder.
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| 9 | *
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| 10 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 11 | * it under the terms of the GNU General Public License as published by
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| 12 | * the Free Software Foundation, either version 2 of the License, or
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| 13 | * (at your option) any later version.
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| 14 | *
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| 15 | * MoleCuilder is distributed in the hope that it will be useful,
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| 16 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 17 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 18 | * GNU General Public License for more details.
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| 19 | *
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| 20 | * You should have received a copy of the GNU General Public License
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| 21 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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[9e4fd1] | 22 | */
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| 23 |
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| 24 | /*
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| 25 | * ParserXyzUnitTest.cpp
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| 26 | *
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| 27 | * Created on: Mar 3, 2010
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| 28 | * Author: metzler
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| 29 | */
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| 30 |
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| 31 | // include config.h
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| 32 | #ifdef HAVE_CONFIG_H
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| 33 | #include <config.h>
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| 34 | #endif
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| 35 |
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| 36 | #include "ParserXyzUnitTest.hpp"
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| 37 |
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| 38 | #include <cppunit/CompilerOutputter.h>
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| 39 | #include <cppunit/extensions/TestFactoryRegistry.h>
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| 40 | #include <cppunit/ui/text/TestRunner.h>
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| 41 |
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[6f0841] | 42 | #include "Atom/atom.hpp"
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[006e1e] | 43 | #include "Atom/AtomObserver.hpp"
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[255829] | 44 | #include "CodePatterns/Log.hpp"
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[9e4fd1] | 45 | #include "Descriptors/AtomTypeDescriptor.hpp"
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[006e1e] | 46 | #include "Element/element.hpp"
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| 47 | #include "Element/periodentafel.hpp"
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[765f16] | 48 | #include "Parser/ChangeTracker.hpp"
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| 49 | #include "Parser/XyzParser.hpp"
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[006e1e] | 50 | #include "World.hpp"
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[9e4fd1] | 51 |
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| 52 | #ifdef HAVE_TESTRUNNER
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| 53 | #include "UnitTestMain.hpp"
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| 54 | #endif /*HAVE_TESTRUNNER*/
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| 55 |
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| 56 | using namespace std;
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| 57 |
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| 58 | // Registers the fixture into the 'registry'
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| 59 | CPPUNIT_TEST_SUITE_REGISTRATION( ParserXyzUnitTest );
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| 60 |
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[0180d6] | 61 | static string waterXyz = "\
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| 62 | 3\n\
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| 63 | \tH2O: water molecule\n\
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| 64 | O\t0\t0\t0\n\
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| 65 | H\t0.758602\t0\t0.504284\n\
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| 66 | H\t0.758602\t0\t-0.504284\n";
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| 67 | static string waterMultiXyz = "\
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| 68 | 3\n\
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| 69 | \tH2O: water molecule, time step 0\n\
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| 70 | O\t0\t0\t0\n\
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| 71 | H\t0.758602\t0\t0.504284\n\
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| 72 | H\t0.758602\t0\t-0.504284\n\
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| 73 | 3\n\
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| 74 | \tH2O: water molecule, time step 1\n\
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| 75 | O\t0\t0\t0\n\
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| 76 | H\t0.76\t0\t0.504284\n\
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| 77 | H\t0.756\t0\t-0.504284\n";
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[9e4fd1] | 78 |
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| 79 | void ParserXyzUnitTest::setUp() {
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| 80 | World::getInstance();
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| 81 |
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[765f16] | 82 | parser = new FormatParser<xyz>();
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| 83 |
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[9e4fd1] | 84 | setVerbosity(2);
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| 85 |
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| 86 | // we need hydrogens and oxygens in the following tests
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| 87 | CPPUNIT_ASSERT(World::getInstance().getPeriode()->FindElement(1) != NULL);
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| 88 | CPPUNIT_ASSERT(World::getInstance().getPeriode()->FindElement(8) != NULL);
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| 89 | }
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| 90 |
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[765f16] | 91 | void ParserXyzUnitTest::tearDown()
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| 92 | {
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| 93 | delete parser;
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[9e4fd1] | 94 | ChangeTracker::purgeInstance();
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| 95 | World::purgeInstance();
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[708277] | 96 | AtomObserver::purgeInstance();
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[9e4fd1] | 97 | }
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| 98 |
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| 99 | /************************************ tests ***********************************/
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| 100 |
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| 101 | void ParserXyzUnitTest::rewriteAnXyzTest() {
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| 102 | cout << "Testing the XYZ parser." << endl;
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| 103 | stringstream input;
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| 104 | input << waterXyz;
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[765f16] | 105 | parser->load(&input);
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[9e4fd1] | 106 | input.clear();
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| 107 |
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[fac58f] | 108 | CPPUNIT_ASSERT_EQUAL(3, const_cast<const World &>(World::getInstance()).numAtoms());
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[9e4fd1] | 109 |
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| 110 | // store and parse in again
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| 111 | {
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| 112 | stringstream output;
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[fac58f] | 113 | std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
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| 114 | getAllAtoms();
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[765f16] | 115 | parser->save(&output, atoms);
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[9e4fd1] | 116 | input << output.str();
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[765f16] | 117 | parser->load(&input);
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[9e4fd1] | 118 | }
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| 119 |
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| 120 | // now twice as many
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| 121 | CPPUNIT_ASSERT_EQUAL(6, World::getInstance().numAtoms());
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| 122 |
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| 123 | // check every atom
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| 124 | std::vector<atom *> atoms = World::getInstance().getAllAtoms();
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| 125 | std::vector<atom *>::const_iterator firstiter = atoms.begin();
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| 126 | std::vector<atom *>::const_iterator seconditer = atoms.begin();
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| 127 | for (size_t i=0;i<3;i++)
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| 128 | ++seconditer;
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| 129 | for (;
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| 130 | seconditer != atoms.end();
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| 131 | ++firstiter,++seconditer) {
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| 132 | // check position and type (only stuff xyz stores)
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| 133 | CPPUNIT_ASSERT_EQUAL((*firstiter)->getPosition(),(*seconditer)->getPosition());
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| 134 | CPPUNIT_ASSERT_EQUAL((*firstiter)->getType(),(*seconditer)->getType());
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| 135 | }
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| 136 | }
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[0180d6] | 137 |
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| 138 | void ParserXyzUnitTest::readMultiXyzTest() {
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| 139 | cout << "Testing the multi time step XYZ parser." << endl;
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| 140 | stringstream input;
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| 141 | input << waterMultiXyz;
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[765f16] | 142 | parser->load(&input);
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[0180d6] | 143 | input.clear();
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| 144 |
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| 145 | // 3 not 6 atoms!
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[a58c16] | 146 | CPPUNIT_ASSERT_EQUAL(3, const_cast<const World &>(World::getInstance()).numAtoms());
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[0180d6] | 147 |
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| 148 | // check for trajectory size
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[a58c16] | 149 | BOOST_FOREACH (const atom *_atom, const_cast<const World &>(World::getInstance()).getAllAtoms())
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[0180d6] | 150 | CPPUNIT_ASSERT_EQUAL((size_t) 2, _atom->getTrajectorySize());
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| 151 | }
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| 152 |
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| 153 | void ParserXyzUnitTest::writeMultiXyzTest() {
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| 154 | stringstream input;
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| 155 | input << waterMultiXyz;
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[765f16] | 156 | parser->load(&input);
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[0180d6] | 157 | input.clear();
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| 158 |
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| 159 | // 3 not 6 atoms!
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[fac58f] | 160 | CPPUNIT_ASSERT_EQUAL(3, const_cast<const World &>(World::getInstance()).numAtoms());
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[0180d6] | 161 |
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| 162 | // store and parse in again
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| 163 | {
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| 164 | stringstream output;
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[fac58f] | 165 | std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
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| 166 | getAllAtoms();
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[765f16] | 167 | parser->save(&output, atoms);
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[0180d6] | 168 | input << output.str();
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[765f16] | 169 | parser->load(&input);
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[0180d6] | 170 | }
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| 171 |
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| 172 | // now twice as many
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| 173 | CPPUNIT_ASSERT_EQUAL(6, World::getInstance().numAtoms());
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| 174 |
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| 175 | // check for trajectory size of all 6! atoms
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[a58c16] | 176 | BOOST_FOREACH (const atom *_atom, const_cast<const World &>(World::getInstance()).getAllAtoms())
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[0180d6] | 177 | CPPUNIT_ASSERT_EQUAL((size_t) 2, _atom->getTrajectorySize());
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| 178 |
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| 179 | // check every atom
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[a58c16] | 180 | std::vector<const atom *> atoms = const_cast<const World &>(World::getInstance()).
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| 181 | getAllAtoms();
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| 182 | std::vector<const atom *>::const_iterator firstiter = atoms.begin();
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| 183 | std::vector<const atom *>::const_iterator seconditer = atoms.begin();
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[0180d6] | 184 | for (size_t i=0;i<3;i++)
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| 185 | ++seconditer;
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| 186 | for (;
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| 187 | seconditer != atoms.end();
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| 188 | ++firstiter,++seconditer) {
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| 189 | CPPUNIT_ASSERT_EQUAL((*firstiter)->getType(),(*seconditer)->getType());
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| 190 | for (unsigned int step = 0; step < 2; ++step) {
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| 191 | // check position and type (only stuff xyz stores)
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| 192 | CPPUNIT_ASSERT_EQUAL(
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| 193 | (*firstiter)->getPositionAtStep(step),
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| 194 | (*seconditer)->getPositionAtStep(step));
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| 195 | }
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| 196 | }
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| 197 | }
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