cellopt/myOpt.h at master · tgruene/cellopt · GitHub

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/*
 * To change this license header, choose License Headers in Project Properties.
 * To change this template file, choose Tools | Templates
 * and open the template in the editor.
 */

/*
 * File:   myOpt.h
 * Author: tg
 *
 * Created on October 10, 2020, 8:51 PM
 */

#ifndef MYOPT_H
#define MYOPT_H

#include <gsl/gsl_vector.h>
#include <gsl/gsl_multimin.h>
#include "ResParser.h"

class myOpt {
private:
    gsl_multimin_function_fdf fdf_;
    gsl_vector* cell_;
    gsl_vector* gslrestr_;
    double steps_;
    double tolerance_;
    double eps_;
    int maxIter_;
    char crystalSystem_;
    short verbosity_;

    // simplex minimiser
    gsl_multimin_function fnm_;
    gsl_vector* stepsnm_;
    // simplex: target volume to be reached
    double nm_vol_;

    // setup up specific for bfgs2 minimisation
    void setup_bfgs2();

    // setup up specific for simplex minimisation
    void setup_nm();
public:

    enum class optimAlgo { bfgs2, nelder_mead } opttype_;

    myOpt(const ResParser& resdata, const char crystsystem, const double steps,
    const double tol, const double eps_, const int maxIter, const short& verbosity,
    myOpt::optimAlgo optAlgo);

    ~myOpt();

    double optimise();

    double optimise_bfgs2();

    // simplex version of optimise
    double optimise_nm();

    //! provide information about current cell and target value
    void info() const;

    //! provide information about parameter settings
    void settings() const;

    //! print optimised cell in SHELX format
    std::string cell_xlformat(const float& lambda) const;

};

#endif /* MYOPT_H */