/*
* 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 .
*/
/*
* ParserXyzUnitTest.cpp
*
* Created on: Mar 3, 2010
* Author: metzler
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "ParserXyzUnitTest.hpp"
#include
#include
#include
#include "Atom/atom.hpp"
#include "Atom/AtomObserver.hpp"
#include "CodePatterns/Log.hpp"
#include "Descriptors/AtomTypeDescriptor.hpp"
#include "Element/element.hpp"
#include "Element/periodentafel.hpp"
#include "Parser/ChangeTracker.hpp"
#include "Parser/XyzParser.hpp"
#include "World.hpp"
#ifdef HAVE_TESTRUNNER
#include "UnitTestMain.hpp"
#endif /*HAVE_TESTRUNNER*/
using namespace std;
// Registers the fixture into the 'registry'
CPPUNIT_TEST_SUITE_REGISTRATION( ParserXyzUnitTest );
static string waterXyz = "\
3\n\
\tH2O: water molecule\n\
O\t0\t0\t0\n\
H\t0.758602\t0\t0.504284\n\
H\t0.758602\t0\t-0.504284\n";
static string waterMultiXyz = "\
3\n\
\tH2O: water molecule, time step 0\n\
O\t0\t0\t0\n\
H\t0.758602\t0\t0.504284\n\
H\t0.758602\t0\t-0.504284\n\
3\n\
\tH2O: water molecule, time step 1\n\
O\t0\t0\t0\n\
H\t0.76\t0\t0.504284\n\
H\t0.756\t0\t-0.504284\n";
void ParserXyzUnitTest::setUp() {
World::getInstance();
parser = new FormatParser();
setVerbosity(2);
// we need hydrogens and oxygens in the following tests
CPPUNIT_ASSERT(World::getInstance().getPeriode()->FindElement(1) != NULL);
CPPUNIT_ASSERT(World::getInstance().getPeriode()->FindElement(8) != NULL);
}
void ParserXyzUnitTest::tearDown()
{
delete parser;
ChangeTracker::purgeInstance();
World::purgeInstance();
AtomObserver::purgeInstance();
}
/************************************ tests ***********************************/
void ParserXyzUnitTest::rewriteAnXyzTest() {
cout << "Testing the XYZ parser." << endl;
stringstream input;
input << waterXyz;
parser->load(&input);
input.clear();
CPPUNIT_ASSERT_EQUAL(3, const_cast(World::getInstance()).numAtoms());
// store and parse in again
{
stringstream output;
std::vector atoms = const_cast(World::getInstance()).
getAllAtoms();
parser->save(&output, atoms);
input << output.str();
parser->load(&input);
}
// now twice as many
CPPUNIT_ASSERT_EQUAL(6, World::getInstance().numAtoms());
// check every atom
std::vector atoms = World::getInstance().getAllAtoms();
std::vector::const_iterator firstiter = atoms.begin();
std::vector::const_iterator seconditer = atoms.begin();
for (size_t i=0;i<3;i++)
++seconditer;
for (;
seconditer != atoms.end();
++firstiter,++seconditer) {
// check position and type (only stuff xyz stores)
CPPUNIT_ASSERT_EQUAL((*firstiter)->getPosition(),(*seconditer)->getPosition());
CPPUNIT_ASSERT_EQUAL((*firstiter)->getType(),(*seconditer)->getType());
}
}
void ParserXyzUnitTest::readMultiXyzTest() {
cout << "Testing the multi time step XYZ parser." << endl;
stringstream input;
input << waterMultiXyz;
parser->load(&input);
input.clear();
// 3 not 6 atoms!
CPPUNIT_ASSERT_EQUAL(3, const_cast(World::getInstance()).numAtoms());
// check for trajectory size
BOOST_FOREACH (const atom *_atom, const_cast(World::getInstance()).getAllAtoms())
CPPUNIT_ASSERT_EQUAL((size_t) 2, _atom->getTrajectorySize());
}
void ParserXyzUnitTest::writeMultiXyzTest() {
stringstream input;
input << waterMultiXyz;
parser->load(&input);
input.clear();
// 3 not 6 atoms!
CPPUNIT_ASSERT_EQUAL(3, const_cast(World::getInstance()).numAtoms());
// store and parse in again
{
stringstream output;
std::vector atoms = const_cast(World::getInstance()).
getAllAtoms();
parser->save(&output, atoms);
input << output.str();
parser->load(&input);
}
// now twice as many
CPPUNIT_ASSERT_EQUAL(6, World::getInstance().numAtoms());
// check for trajectory size of all 6! atoms
BOOST_FOREACH (const atom *_atom, const_cast(World::getInstance()).getAllAtoms())
CPPUNIT_ASSERT_EQUAL((size_t) 2, _atom->getTrajectorySize());
// check every atom
std::vector atoms = const_cast(World::getInstance()).
getAllAtoms();
std::vector::const_iterator firstiter = atoms.begin();
std::vector::const_iterator seconditer = atoms.begin();
for (size_t i=0;i<3;i++)
++seconditer;
for (;
seconditer != atoms.end();
++firstiter,++seconditer) {
CPPUNIT_ASSERT_EQUAL((*firstiter)->getType(),(*seconditer)->getType());
for (unsigned int step = 0; step < 2; ++step) {
// check position and type (only stuff xyz stores)
CPPUNIT_ASSERT_EQUAL(
(*firstiter)->getPositionAtStep(step),
(*seconditer)->getPositionAtStep(step));
}
}
}