diff options
| author | Thomas White <taw@bitwiz.org.uk> | 2012-07-29 10:58:11 -0700 |
|---|---|---|
| committer | Thomas White <taw@bitwiz.org.uk> | 2012-07-29 10:58:11 -0700 |
| commit | 0f2ebab64db6e9ab5ca0fdc803c3ea64b003b0e6 (patch) | |
| tree | c96a55e9abf260695711aabf407beda37acfd443 /src | |
| parent | e110f9fc347596e9ab0487fb7e1b20338205fea6 (diff) | |
check_hkl: Don't report low completeness just because some sigma values are silly
Diffstat (limited to 'src')
| -rw-r--r-- | src/check_hkl.c | 24 |
1 files changed, 14 insertions, 10 deletions
diff --git a/src/check_hkl.c b/src/check_hkl.c index 32f41cfd..fbc29f00 100644 --- a/src/check_hkl.c +++ b/src/check_hkl.c @@ -73,6 +73,7 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym, int possible[NBINS]; unsigned int measurements[NBINS]; unsigned int measured[NBINS]; + unsigned int snr_measured[NBINS]; double total_vol, vol_per_shell; double rmins[NBINS]; double rmaxs[NBINS]; @@ -107,6 +108,7 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym, cts[i] = 0; possible[i] = 0; measured[i] = 0; + snr_measured[i] = 0; measurements[i] = 0; snr[i] = 0; var[i] = 0; @@ -213,13 +215,11 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym, } if ( bin == -1 ) continue; - if ( !isfinite(val/esd) ) { - nsilly++; - continue; - } - measured[bin]++; mean[bin] += get_intensity(refl); + + if ( !isfinite(val/esd) ) nsilly++; + } for ( i=0; i<NBINS; i++ ) { @@ -255,16 +255,20 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym, continue; } - if ( !isfinite(val/esd) ) continue; - /* measured[bin] was done earlier */ measurements[bin] += get_redundancy(refl); - snr[bin] += val / esd; - snr_total += val / esd; + + if ( isfinite(val/esd) ) { + snr[bin] += val / esd; + snr_total += val / esd; + snr_measured[bin]++; + } + nrefl++; nmeastot += get_redundancy(refl); var[bin] += pow(val-mean[bin], 2.0); + } STATUS("overall <snr> = %f\n", snr_total/(double)nrefl); STATUS("%i measurements in total.\n", nmeastot); @@ -295,7 +299,7 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym, 100.0*(double)measured[i]/possible[i], measurements[i], (double)measurements[i]/measured[i], - snr[i]/(double)measured[i], + snr[i]/(double)snr_measured[i], sqrt(var[i]/measured[i]), mean[i], (1.0/cen)*1e10); |