Gromacs  2020.4
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gmx_lmcurve.cpp File Reference
#include "gmxpre.h"
#include "gmx_lmcurve.h"
#include "config.h"
#include <cmath>
#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.