/*
* 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 staticsite_test
// Third party incldues
#include <boost/test/unit_test.hpp>
// Local VOTCA includes
#include "votca/xtp/staticsite.h"
using namespace votca::xtp;
BOOST_AUTO_TEST_SUITE(staticsite_test)
BOOST_AUTO_TEST_CASE(constructors_test) { StaticSite st(1, "st1"); }
BOOST_AUTO_TEST_CASE(getters_test) {
StaticSite st(1, "st2");
BOOST_CHECK_EQUAL(st.getId(), 1);
BOOST_CHECK_EQUAL(st.getElement(), "st2");
}
BOOST_AUTO_TEST_CASE(multipole_test) {
StaticSite st(1, "st2");
Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9);
multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5;
st.setMultipole(multipole, 2);
bool check_mpoles = multipole.isApprox(st.Q(), 0.0001);
BOOST_CHECK_EQUAL(check_mpoles, true);
bool check_rank = (st.getRank() == 2);
BOOST_CHECK_EQUAL(check_rank, true);
}
BOOST_AUTO_TEST_CASE(translate_test) {
StaticSite st(1, "st2");
Eigen::Vector3d shift;
shift << 0, 0, 5;
st.Translate(shift);
BOOST_CHECK_EQUAL(shift.isApprox(st.getPos(), 1e-5), true);
}
BOOST_AUTO_TEST_CASE(writepolarization_test) {
StaticSite st(1, "st2");
Eigen::VectorXd multipole = Eigen::VectorXd::Zero(9);
multipole << 1, 2, 3, 4, 8, 7, 2, 3.3, -0.5;
st.setMultipole(multipole, 2);
BOOST_CHECK_EQUAL(
st.WriteMpsLine(),
" st2 +0.0000000 +0.0000000 +0.0000000 Rank 2\n"
" +1.0000000\n"
" +4.0000000 +2.0000000 +3.0000000\n"
" +8.0000000 +7.0000000 +2.0000000 +3.3000000 -0.5000000\n"
" P +1.0000000\n");
}
BOOST_AUTO_TEST_CASE(rotation_test) {
StaticSite st(1, "st2", Eigen::Vector3d::UnitY());
Eigen::Matrix3d R = Eigen::Matrix3d::Zero(); // Rotation around z axes
R << 0, -1, 0, 1, 0, 0, 0, 0, 1;
Eigen::VectorXd multipoles = Eigen::VectorXd::Zero(9);
multipoles << 1, 1, 0, 0, 0, 1, 0, 0,
0; // q=1, mu_x=1 and Q_21c=1 the rest is 0
st.setMultipole(multipoles, 2);
st.Rotate(R, Eigen::Vector3d::Zero());
bool equalpos = st.getPos().isApprox(Eigen::Vector3d(-1, 0, 0), 1e-5);
if (!equalpos) {
std::cout << "Result " << std::endl;
std::cout << st.getPos() << std::endl;
std::cout << "Reference" << std::endl;
std::cout << Eigen::Vector3d(-1, 0, 0) << std::endl;
}
BOOST_CHECK_EQUAL(equalpos, true);
Eigen::VectorXd rotmultipoles = Eigen::VectorXd::Zero(9);
rotmultipoles << 1, 0, 1, 0, 0, 0, 1, 0, 0; // q=1, mu_y=1 and Q_21s=1 is 0
bool equalmultipoles = rotmultipoles.isApprox(st.Q(), 1e-5);
if (!equalmultipoles) {
std::cout << "Result " << std::endl;
std::cout << st.Q() << std::endl;
std::cout << "Reference" << std::endl;
std::cout << rotmultipoles << std::endl;
}
BOOST_CHECK_EQUAL(equalmultipoles, true);
}
BOOST_AUTO_TEST_SUITE_END()