/*
* Copyright 2009-2020 The VOTCA Development Team (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#define BOOST_TEST_MAIN
#define BOOST_TEST_MODULE topology_test
// Third party includes
#include <boost/test/tools/floating_point_comparison.hpp>
#include <boost/test/unit_test.hpp>
// VOTCA includes
#include <votca/csg/boundarycondition.h>
// Local VOTCA includes
#include "votca/xtp/atom.h"
#include "votca/xtp/qmpair.h"
#include "votca/xtp/segment.h"
#include "votca/xtp/topology.h"
using namespace votca::tools;
using namespace votca::xtp;
BOOST_AUTO_TEST_SUITE(topology_test)
BOOST_AUTO_TEST_CASE(constructors_test) { Topology top; }
BOOST_AUTO_TEST_CASE(box_test) {
Eigen::Matrix3d box = 2 * Eigen::Matrix3d::Identity();
Topology top;
top.setBox(box);
auto vol = top.BoxVolume();
BOOST_CHECK_CLOSE(vol, 8, 0.0001);
auto box2 = top.getBox();
BOOST_CHECK_EQUAL(box.isApprox(box2, 1e-6), true);
}
BOOST_AUTO_TEST_CASE(simple_test) {
Topology top;
top.setStep(1);
BOOST_CHECK_EQUAL(top.getStep(), 1);
top.setTime(1.21);
BOOST_CHECK_CLOSE(top.getTime(), 1.21, 0.0001);
}
BOOST_AUTO_TEST_SUITE_END()