gmx_lmcurve.h File Reference

#include "gromacs/correlationfunctions/expfit.h"

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Description

Declares a driver routine for lmfit.

Author

David van der Spoel david.nosp@m..van.nosp@m.dersp.nosp@m.oel@.nosp@m.icm.u.nosp@m.u.se

Typedefs
typedef double(*	t_lmcurve )(double x, const double *a)
	function type for passing to fitting routine

Functions
bool	lmfit_exp (int nfit, const double x[], const double y[], const double dy[], double parm[], bool bVerbose, int eFitFn, int nfix)
	lmfit_exp supports fitting of different functions More...

Variables
t_lmcurve	lmcurves [effnNR+1]
	array of fitting functions corresponding to the pre-defined types

Function Documentation

bool lmfit_exp	(	int	nfit,
		const double	x[],
		const double	y[],
		const double	dy[],
		double	parm[],
		bool	bVerbose,
		int	eFitFn,
		int	nfix
	)

lmfit_exp supports fitting of different functions

This routine calls the Levenberg-Marquardt non-linear fitting routine for fitting a data set with errors to a target function. Fitting routines included in gromacs in src/external/lmfit.