/*
* Copyright 2016 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
#include <boost/filesystem.hpp>
#include <stdio.h>
#include <votca/xtp/gyration.h>
#include <votca/xtp/logger.h>
namespace votca {
namespace xtp {
class DensityAnalysis : public QMTool {
public:
std::string Identify() override { return "densityanalysis"; }
void Initialize(tools::Property& options) override;
bool Evaluate() override;
private:
std::string _orbfile;
std::string _output_file;
tools::Property _gyration_options;
Logger _log;
};
void DensityAnalysis::Initialize(tools::Property& options) {
std::string key = "options." + Identify();
_orbfile = options.get(key + ".input").as<std::string>();
std::string gyration_xml =
options.get(key + ".gyration_options").as<std::string>();
_gyration_options.LoadFromXML(gyration_xml);
}
bool DensityAnalysis::Evaluate() {
OPENMP::setMaxThreads(_nThreads);
_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