diff options
Diffstat (limited to 'src/check_hkl.c')
| -rw-r--r-- | src/check_hkl.c | 20 |
1 files changed, 18 insertions, 2 deletions
diff --git a/src/check_hkl.c b/src/check_hkl.c index f409ef06..3971dd59 100644 --- a/src/check_hkl.c +++ b/src/check_hkl.c @@ -337,12 +337,28 @@ static void wilson_plot(RefList *list, UnitCell *cell, const SymOpList *sym, int bs = (pow(3.125e9/2.0, 2.0) - s2min)/s2step + 1; double lnk, minus2B, cov00, cov01, cov11, sumsq; double B; - if ( nbins-bs < 3 ) { + if ( nbins - bs < 3 ) { ERROR("Not enough bins to estimate B factor\n"); ERROR("Resolution of data, or number of bins, is too " "low.\n"); } else { - gsl_fit_linear(&s2[bs], 1, &plot_i[bs], 1, nbins-bs, + double *s2fit; + double *lnifit; + int nbfit = 0; + s2fit = malloc(nbins*sizeof(double)); + lnifit = malloc(nbins*sizeof(double)); + if ( (s2fit==NULL) || (lnifit==NULL) ) return; + for ( i=0; i<nbins-bs; i++ ) { + if ( isnan(plot_i[bs+i]) ) continue; + s2fit[i] = s2[bs+i]; + lnifit[i] = plot_i[bs+i]; + nbfit++; + } + if ( nbfit < 3 ) { + ERROR("Too many bits had invalid values.\n"); + return; + } + gsl_fit_linear(s2fit, 1, lnifit, 1, nbfit, &lnk, &minus2B, &cov00, &cov01, &cov11, &sumsq); B = -minus2B/2.0; |