/*
* Copyright 2009-2019 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 segment_test
#include <boost/test/unit_test.hpp>
#include <vector>
#include <votca/xtp/checkpoint.h>
#include <votca/xtp/segment.h>
using namespace votca::tools;
using namespace votca::xtp;
using votca::Index;
BOOST_AUTO_TEST_SUITE(segment_test)
BOOST_AUTO_TEST_CASE(getElementtest) {
Segment seg("one", 1);
Atom atm1(1, "C", Eigen::Vector3d::Zero());
Atom atm2(2, "H", Eigen::Vector3d::UnitX());
Atom atm3(3, "N", Eigen::Vector3d::UnitY());
Atom atm4(4, "Au", Eigen::Vector3d::UnitZ());
Atom atm5(5, "C", 2 * Eigen::Vector3d::UnitZ());
seg.push_back(atm1);
seg.push_back(atm2);
seg.push_back(atm2);
seg.push_back(atm3);
seg.push_back(atm4);
seg.push_back(atm3);
seg.push_back(atm5);
std::vector<std::string> unique_ele = seg.FindUniqueElements();
std::vector<std::string> unique_ele_ref = {"C", "H", "N", "Au"};
BOOST_CHECK_EQUAL(unique_ele.size(), unique_ele_ref.size());
for (Index i = 0; i < Index(unique_ele.size()); i++) {
BOOST_CHECK_EQUAL(unique_ele[i], unique_ele_ref[i]);
}
}
BOOST_AUTO_TEST_CASE(writehdf5) {
Segment seg("one", 1);
Atom atm1(1, "C", Eigen::Vector3d::Zero());
Atom atm2(2, "H", Eigen::Vector3d::UnitX());
Atom atm3(3, "N", Eigen::Vector3d::UnitY());
Atom atm4(4, "Au", Eigen::Vector3d::UnitZ());
Atom atm5(5, "C", 2 * Eigen::Vector3d::UnitZ());
seg.push_back(atm1);
seg.push_back(atm2);
seg.push_back(atm2);
seg.push_back(atm3);
seg.push_back(atm4);
seg.push_back(atm3);
seg.push_back(atm5);
{
CheckpointFile f("segment_test.hdf5");
CheckpointWriter w = f.getWriter();
seg.WriteToCpt(w);
}
CheckpointFile f("segment_test.hdf5");
CheckpointReader r = f.getReader();
Segment seg2(r);
for (Index i = 0; i < seg2.size(); i++) {
const Atom& a1 = seg[i];
const Atom& a2 = seg2[i];
BOOST_CHECK_EQUAL(a1.getName(), a2.getName());
bool pos_equal = a1.getPos().isApprox(a2.getPos(), 1e-9);
BOOST_CHECK_EQUAL(pos_equal, true);
}
}
BOOST_AUTO_TEST_SUITE_END()