eabf1D.h

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//
// The extended adaptive biasing force method has been contributed to NAMD by the following authors:
//
//    Haohao Fu and Christophe Chipot
//    Laboratoire International Associ\'e
//    Centre National de la Recherche Scientifique et University of Illinois at Urbana--Champaign
//    Unit\'e Mixte de Recherche No. 7565, Universit\'e de Lorraine
//    B.P. 70239, 54506 Vand\oe uvre-lès-Nancy cedex, France
//
// Copyright 2016, Centre National de la Recherche Scientifique
//

#ifndef EABF1D_H
#define EABF1D_H

#include <iostream>
#include <string>
#include <sstream>
#include <vector>

#include "eabf.h"

class eABF1D: public eABF
{
public:
        eABF1D() {}
        // called when (re)start a namd run
        eABF1D(const double _lowerboundary,
                const double _upperboundary,
                const double _width,
                const double _krestr,
                const std::string& _outputfile,
                const int _outputfreq,
                const bool _restart,
                const std::string& _inputfile,
                const bool _outputgrad,
                const int _gradfreq,
                const double _temperature);
        virtual ~eABF1D() {}

        bool update(const std::string&);

protected:

        std::vector<std::vector<int> > countall; // the distribution of samples, needed for eABF
        std::vector<double> sumx; // the sum of x in each bin, needed for eABF
        std::vector<double> sumx2; // the sum of x^2, needed for eABF
        std::vector<int> county; // the distribution in each bin, needed for eABF

        bool initialize();

        bool readfile();

        bool writefile() const;

        bool writehead(ofstream_namd&) const;

        bool calpmf() const;

        int convertscale(double lowerboundary, int window) const
        {
                return int((lowerboundary - this->lowerboundary[0]) / width[0] + window);
        }

};

#endif // EABF1D_H