bool lmfit_exp(int nfit,
const double x[],
const double y[],
const double dy[],
double parm[], // NOLINT(readability-non-const-parameter)
bool bVerbose,
int eFitFn,
int nfix)
{
if ((eFitFn < 0) || (eFitFn >= effnNR))
{
fprintf(stderr, "fitfn = %d, should be in the range 0..%d\n",
eFitFn, effnNR-1);
return false;
}
#if HAVE_LMFIT
double chisq, ochisq;
gmx_bool bCont;
int j;
int maxiter = 100;
lm_control_struct control;
lm_status_struct *status;
int nparam = effnNparams(eFitFn);
int p2;
gmx_bool bSkipLast;
/* Using default control structure for double precision fitting that
* comes with the lmfit package (i.e. from the include file).
*/
control = lm_control_double;
control.verbosity = (bVerbose ? 1 : 0);
control.n_maxpri = 0;
control.m_maxpri = 0;
snew(status, 1);
/* Initial params */
chisq = 1e12;
j = 0;
if (bVerbose)
{
printf("%4s %10s Parameters\n", "Step", "chi^2");
}
/* Check whether we have to skip some params */
if (nfix > 0)
{
do
{
p2 = 1 << (nparam-1);
bSkipLast = ((p2 & nfix) == p2);
if (bSkipLast)
{
nparam--;
nfix -= p2;
}
}
while ((nparam > 0) && (bSkipLast));
if (bVerbose)
{
printf("Using %d out of %d parameters\n", nparam, effnNparams(eFitFn));
}
}
do
{
ochisq = chisq;
gmx_lmcurve(nparam, parm, nfit, x, y, dy,
lmcurves[eFitFn], &control, status);
chisq = gmx::square(status->fnorm);
if (bVerbose)
{
printf("status: fnorm = %g, nfev = %d, userbreak = %d\noutcome = %s\n",
status->fnorm, status->nfev, status->userbreak,
lm_infmsg[status->outcome]);
}
if (bVerbose)
{
int mmm;
printf("%4d %8g", j, chisq);
for (mmm = 0; (mmm < effnNparams(eFitFn)); mmm++)
{
printf(" %8g", parm[mmm]);
}
printf("\n");
}
j++;
bCont = (fabs(ochisq - chisq) > fabs(control.ftol*chisq));
}
while (bCont && (j < maxiter));
sfree(status);
#else
gmx_fatal(FARGS, "This build of GROMACS was not configured with support "
"for lmfit, so the requested fitting cannot be performed. "
"See the install guide for instructions on how to build "
"GROMACS with lmfit supported.");
GMX_UNUSED_VALUE(nfit);
GMX_UNUSED_VALUE(x);
GMX_UNUSED_VALUE(y);
GMX_UNUSED_VALUE(dy);
GMX_UNUSED_VALUE(parm);
GMX_UNUSED_VALUE(bVerbose);
GMX_UNUSED_VALUE(eFitFn);
GMX_UNUSED_VALUE(nfix);
#endif
return true;
}
/*! \brief 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.
*/
static gmx_bool lmfit_exp(int nfit,
const double x[],
const double y[],
const double dy[],
double parm[],
gmx_bool bVerbose,
int eFitFn,
int nfix)
{
double chisq, ochisq;
gmx_bool bCont;
int j;
int maxiter = 100;
lm_control_struct control;
lm_status_struct *status;
int nparam = effnNparams(eFitFn);
int p2;
gmx_bool bSkipLast;
if ((eFitFn < 0) || (eFitFn >= effnNR))
{
fprintf(stderr, "fitfn = %d, should be in the range 0..%d\n",
eFitFn, effnNR-1);
return FALSE;
}
/* Using default control structure for double precision fitting that
* comes with the lmfit package (i.e. from the include file).
*/
control = lm_control_double;
control.verbosity = (bVerbose ? 1 : 0);
control.n_maxpri = 0;
control.m_maxpri = 0;
snew(status, 1);
/* Initial params */
chisq = 1e12;
j = 0;
if (bVerbose)
{
printf("%4s %10s Parameters\n", "Step", "chi^2");
}
/* Check whether we have to skip some params */
if (nfix > 0)
{
do
{
p2 = 1 << (nparam-1);
bSkipLast = ((p2 & nfix) == p2);
if (bSkipLast)
{
nparam--;
nfix -= p2;
}
}
while ((nparam > 0) && (bSkipLast));
if (bVerbose)
{
printf("Using %d out of %d parameters\n", nparam, effnNparams(eFitFn));
}
}
do
{
ochisq = chisq;
gmx_lmcurve(nparam, parm, nfit, x, y, dy,
lmcurves[eFitFn], &control, status);
chisq = gmx::square(status->fnorm);
if (bVerbose)
{
printf("status: fnorm = %g, nfev = %d, userbreak = %d\noutcome = %s\n",
status->fnorm, status->nfev, status->userbreak,
lm_infmsg[status->outcome]);
}
if (bVerbose)
{
int mmm;
printf("%4d %8g", j, chisq);
for (mmm = 0; (mmm < effnNparams(eFitFn)); mmm++)
{
printf(" %8g", parm[mmm]);
}
printf("\n");
}
j++;
bCont = (fabs(ochisq - chisq) > fabs(control.ftol*chisq));
}
while (bCont && (j < maxiter));
sfree(status);
return TRUE;
}
