gmx_lmcurve.cpp File Reference

#include "gmxpre.h"
#include "gmx_lmcurve.h"
#include "config.h"
#include <cmath>
#include <cstdio>
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/correlationfunctions/expfit.h"
#include "gromacs/math/functions.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"

Include dependency graph for gmx_lmcurve.cpp:

Description

Defines a driver routine for lmfit, and a callback for it to use.

Author

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

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

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...

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.