/*
* 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 atom_test
// Third party includes
#include <boost/test/unit_test.hpp>
// Local VOTCA includes
#include "votca/xtp/atom.h"
using namespace votca::xtp;
BOOST_AUTO_TEST_SUITE(atom_test)
BOOST_AUTO_TEST_CASE(constructors_test) {
Atom atm(1, "C", Eigen::Vector3d::Zero());
}
BOOST_AUTO_TEST_CASE(getters_test) {
Atom atm(3, "H", Eigen::Vector3d::Zero());
BOOST_CHECK_EQUAL(atm.getId(), 3);
BOOST_CHECK_EQUAL(atm.getName(), "H");
}
BOOST_AUTO_TEST_CASE(element_test) {
Atom atm1(1, "CA3", Eigen::Vector3d::Zero());
BOOST_CHECK_EQUAL(atm1.getElement(), "C");
Atom atm2(2, "H", Eigen::Vector3d::Zero());
BOOST_CHECK_EQUAL(atm2.getElement(), "H");
BOOST_REQUIRE_THROW(Atom atm3(3, "Xacsdf", Eigen::Vector3d::Zero()),
std::runtime_error);
}
BOOST_AUTO_TEST_SUITE_END()