/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2016 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 . */ /* * GridDownsampler.cpp * * Created on: Jun 9, 2016 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include "GridDownsampler.hpp" #include "CodePatterns/Log.hpp" #include "Fragmentation/Summation/SetValues/SamplingGridProperties.hpp" void GridDownsampler::downsample( const std::map &_shortrangedata, const SamplingGridProperties &_domain, std::map &_shortrangedata_downsampled ) { for (std::map::const_iterator iter = _shortrangedata.begin(); iter != _shortrangedata.end(); ++iter) { LOG(2, "INFO: Downsampling charge data from job " << iter->first); MPQCData downsampled(_domain); MPQCData::assignWithDownsampledGrid(downsampled, iter->second); _shortrangedata_downsampled.insert( std::make_pair( iter->first, downsampled ) ); } }