diff options
| -rw-r--r-- | src/compare_hkl.c | 21 |
1 files changed, 16 insertions, 5 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c index 2f1ee4bc..8da482ae 100644 --- a/src/compare_hkl.c +++ b/src/compare_hkl.c @@ -50,7 +50,7 @@ static void show_help(const char *s) static void plot_shells(const double *ref1, const double *ref2, ReflItemList *items, double scale, UnitCell *cell, const char *sym, ReflItemList *characterise, - unsigned int *char_counts) + unsigned int *char_counts, const double *sigma) { double num[NBINS]; int cts[NBINS]; @@ -61,12 +61,15 @@ static void plot_shells(const double *ref1, const double *ref2, double total_vol, vol_per_shell; double rmins[NBINS]; double rmaxs[NBINS]; + double snr[NBINS]; double den; double rmin, rmax; signed int h, k, l; int i; int ctot; FILE *fh; + double snr_total = 0; + int nmeas = 0; if ( cell == NULL ) { ERROR("Need the unit cell to plot resolution shells.\n"); @@ -85,6 +88,7 @@ static void plot_shells(const double *ref1, const double *ref2, possible[i] = 0; measured[i] = 0; measurements[i] = 0; + snr[i] = 0; } rmin = +INFINITY; @@ -223,8 +227,14 @@ static void plot_shells(const double *ref1, const double *ref2, measured[bin]++; measurements[bin] += lookup_count(char_counts, h, k, l); + snr[bin] += (lookup_intensity(ref1, h, k, l) / + lookup_intensity(sigma, h, k, l)); + snr_total += (lookup_intensity(ref1, h, k, l) / + lookup_intensity(sigma, h, k, l)); + nmeas++; } + STATUS("overall <snr> = %f\n", snr_total/(double)nmeas); den = 0.0; ctot = 0; @@ -278,10 +288,11 @@ static void plot_shells(const double *ref1, const double *ref2, double r, cen; cen = rmins[i] + (rmaxs[i] - rmins[i])/2.0; r = (num[i]/den)*((double)ctot/cts[i]); - fprintf(fh, "%f %f %i %i %i %f\n", cen*1.0e-9, r*100.0, + fprintf(fh, "%f %f %i %i %i %f %f\n", cen*1.0e-9, r*100.0, measured[i], possible[i], measurements[i], - (float)measurements[i]/measured[i]); + (float)measurements[i]/measured[i], + (snr[i]/(double)measured[i])); } @@ -485,8 +496,8 @@ int main(int argc, char *argv[]) pearson); if ( config_shells ) { - plot_shells(ref1, ref2_transformed, icommon, scale_r1i, - cell, sym, i1, cts1); + plot_shells(ref1, ref2_transformed, icommon, scale_r1fi, + cell, sym, i1, cts1, esd1); } if ( outfile != NULL ) { |