/*****************************************************************************

    TRAVIS - Trajectory Analyzer and Visualizer

    http://www.travis-analyzer.de/

    Copyright (c) 2009-2026 Martin Brehm
                  2012-2017 Martin Thomas
                  2016-2020 Sascha Gehrke

    Please cite:  J. Chem. Phys. 2020, 152 (16), 164105.         (DOI 10.1063/5.0005078 )
                  J. Chem. Inf. Model. 2011, 51 (8), 2007-2023.  (DOI 10.1021/ci200217w )

    This file was written by Martin Brehm.

    ---------------------------------------------------------------------------

    This program 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 3 of the License, or
    (at your option) any later version.

    This program 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 this program.  If not, see <http://www.gnu.org/licenses/>.

*****************************************************************************/


#ifndef ORDER_CHAIN_H
#define ORDER_CHAIN_H


// This must always be the first include directive
#include "config.h"

#include "order.h"
#include "df.h"



class COrderAnalysis_Chain : public COrderAnalysis {
public:

	explicit COrderAnalysis_Chain(COrderEngine *parent) : COrderAnalysis(parent) {
	}

	bool Parse(CTimeStep *ts);

	void ProcessStep(CTimeStep *ts);

	void Finish();

	int m_iMolecule;

	int m_iDihedrals;

	std::vector<int> m_iaChains;

	std::vector<double> m_faGauche;
	std::vector<double> m_faEcliptic1;
	std::vector<double> m_faEcliptic2;
	std::vector<double> m_faTotal;
	std::vector<CDF*> m_oaHistograms;

	CDF* m_pGaucheCountHistogram;
	double m_fGaucheCount;
	double m_fGaucheSqSum;
	double m_fCountTotal;

	bool m_bSaveHistograms;

};


#endif


