/*
* Copyright 2009-2020 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.
* You may obtain a copy of the License at
*
* 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.
*
*/
#pragma once
#ifndef VOTCA_XTP_DENSITYANALYSIS_H
#define VOTCA_XTP_DENSITYANALYSIS_H
// Standard includes
#include <cstdio>
// Third party includes
#include <boost/filesystem.hpp>
// Local VOTCA includes
#include "votca/xtp/gyration.h"
#include "votca/xtp/logger.h"
namespace votca {
namespace xtp {
class DensityAnalysis final : public QMTool {
public:
std::string Identify() { return "densityanalysis"; }
protected:
void ParseOptions(const tools::Property& user_options);
bool Run();
private:
std::string _orbfile;
std::string _output_file;
tools::Property _gyration_options;
Logger _log;
};
void DensityAnalysis::ParseOptions(const tools::Property& options) {
_orbfile = options.ifExistsReturnElseReturnDefault<std::string>(
".input", _job_name + ".orb");
_gyration_options = options.get(".density2gyration");
}
bool DensityAnalysis::Run() {
_log.setReportLevel(Log::current_level);
_log.setMultithreading(true);
_log.setCommonPreface("\n... ...");
Orbitals orbitals;
XTP_LOG(Log::error, _log)
<< " Loading QM data from " << _orbfile << std::flush;
orbitals.ReadFromCpt(_orbfile);
Density2Gyration density2gyration(_log);
density2gyration.Initialize(_gyration_options);
density2gyration.AnalyzeDensity(orbitals);
return true;
}
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_DENSITYANALYSIS_H