/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2012 University of Bonn. All rights reserved. * Copyright (C) 2013 Frederik Heber. All rights reserved. * * * This file is part of MoleCuilder. * * MoleCuilder is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * MoleCuilder is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with MoleCuilder. If not, see . */ /* * VMGData.cpp * * Created on: Aug 6, 2012 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "VMGData.hpp" #include VMGData::VMGData(const SamplingGridProperties &_props) : sampled_potential(_props), nuclei_long(0.), electron_long(0.) {} VMGData::VMGData() {} std::ostream & operator<<(std::ostream &ost, const VMGData &data) { ost << "Nuclei long-Range energy: " << data.nuclei_long << std::endl; ost << "Electron long-Range energy: " << data.electron_long << std::endl; return ost; }