/*
* Copyright 2009-2019 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_EANALYZE_H
#define _VOTCA_XTP_EANALYZE_H
#include <fstream>
#include <math.h>
#include <numeric>
#include <votca/tools/histogramnew.h>
#include <votca/tools/tokenizer.h>
#include <votca/xtp/qmcalculator.h>
#include <votca/xtp/qmstate.h>
#include <votca/xtp/topology.h>
namespace votca {
namespace xtp {
class EAnalyze : public QMCalculator {
public:
EAnalyze() = default;
~EAnalyze() override = default;
bool WriteToStateFile() const override { return false; }
std::string Identify() override { return "eanalyze"; }
void Initialize(tools::Property &opt) override;
bool EvaluateFrame(Topology &top) override;
private:
void SiteHist(QMStateType state) const;
void PairHist(const Topology &top, QMStateType state) const;
void SiteCorr(const Topology &top, QMStateType state) const;
double _resolution_pairs;
double _resolution_sites;
double _resolution_space;
bool _atomdistances = false;
std::vector<QMStateType> _states;
bool _skip_corr = false;
bool _skip_sites = false;
bool _skip_pairs = false;
bool _doenergy_landscape;
Index _first_seg;
Index _last_seg;
std::string _seg_pattern;
std::vector<Segment *> _seg_shortlist;
};
} // namespace xtp
} // namespace votca
#endif // _VOTCA_XTP_EANALYZE_H