/*
* 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 grid_test
#include <boost/test/unit_test.hpp>
#include <stdio.h>
#include <stdlib.h>
#include <time.h>
#include <votca/xtp/grid.h>
using namespace votca::xtp;
BOOST_AUTO_TEST_SUITE(grid_test)
BOOST_AUTO_TEST_CASE(setupgrid_test) {
QMMolecule qm = QMMolecule("bla", 1);
Eigen::Vector3d pos = Eigen::Vector3d::Zero();
qm.push_back(QMAtom(0, "C", pos));
Grid grid;
grid.setupCHELPGGrid(qm);
// BOOST_CHECK_EQUAL(grid.size(),2910);Thischeck is extremly sensitive to
// numerical precision e.g. 1e-18 so it is not a good test
Eigen::Vector3d start(-5.1022601692, -1.1338355932, -0.56691779658);
Eigen::Vector3d end(5.10226, 1.13384, 0.566918);
bool start_check = start.isApprox(grid.getGridPositions()[0], 0.00001);
bool end_check = end.isApprox(grid.getGridPositions().back(), 0.00001);
if (!start_check) {
std::cout << "ref" << std::endl;
std::cout << start << std::endl;
std::cout << "result" << std::endl;
std::cout << grid.getGridPositions()[0] << std::endl;
}
BOOST_CHECK_EQUAL(start_check, true);
if (!end_check) {
std::cout << "ref" << std::endl;
std::cout << end << std::endl;
std::cout << "result" << std::endl;
std::cout << grid.getGridPositions().back() << std::endl;
}
BOOST_CHECK_EQUAL(end_check, true);
}
BOOST_AUTO_TEST_SUITE_END()