/*
* 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 ) );
}
}