/*
 * Copyright 2009-2018 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 <votca/xtp/grid.h>
#include <time.h>
#include <stdlib.h>
#include <stdio.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()