diff options
| author | Thomas White <taw@physics.org> | 2011-05-11 14:03:56 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:26 +0100 |
| commit | fc7908049360ff88baea23ca0a879779c66018d6 (patch) | |
| tree | 46a454961f18abe2bac7f62e7ef7ae8319c8b1cd /src/process_hkl.c | |
| parent | b5ff617e1fb65431c3b0cadd3a3d9e917ea7ec38 (diff) | |
Tidy up integration and ESD calculation, and pass checks
Diffstat (limited to 'src/process_hkl.c')
| -rw-r--r-- | src/process_hkl.c | 44 |
1 files changed, 27 insertions, 17 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c index 10597337..4dfdaa22 100644 --- a/src/process_hkl.c +++ b/src/process_hkl.c @@ -4,7 +4,8 @@ * Assemble and process FEL Bragg intensities * * (c) 2006-2011 Thomas White <taw@physics.org> - * 2011 Andrew Martin + * (c) 2011 Andrew Martin <andrew.martin@desy.de> + * * Part of CrystFEL - crystallography with a FEL * */ @@ -171,12 +172,16 @@ static void merge_pattern(RefList *model, RefList *new, int max_only, } else if ( pass == 2 ) { double dev = get_sum_squared_dev(model_version); - double refl_esd = get_esd_intensity(refl); - - set_sum_squared_dev(model_version, - // dev + pow(refl_esd,2.0) ); - dev + pow(intensity, 2.0) ); - // dev + pow(intensity-model_int, 2.0)); + + /* Other ways of estimating the sigma are possible, + * choose from: + * dev += pow(get_esd_intensity(refl), 2.0); + * dev += pow(intensity, 2.0); + * But alter the other part of the calculation below + * as well. */ + dev += pow(intensity - model_int, 2.0); + + set_sum_squared_dev(model_version, dev); if ( hist_vals != NULL ) { int p = *hist_n; @@ -371,19 +376,24 @@ static void merge_all(FILE *fh, RefList *model, refl = next_refl(refl, iter) ) { double sum_squared_dev = get_sum_squared_dev(refl); - double intensity = get_intensity(refl); int red = get_redundancy(refl); int h, k, l; + double esd; get_indices(refl,&h,&k,&l); - - /* - set_esd_intensity(refl, - sqrt(sum_squared_dev)/(double)red); - */ - - set_esd_intensity(refl, - sqrt((sum_squared_dev/(double)red) - pow(intensity,2.0) )/(double)red); - + + /* Other ways of estimating the sigma are possible, + * such as: + * + * double intensity = get_intensity(refl); + * esd = sqrt( (sum_squared_dev/(double)red) + * - pow(intensity,2.0) ) ); + * + * But alter the other part of the calculation above + * as well. */ + esd = sqrt(sum_squared_dev)/(double)red; + + set_esd_intensity(refl, esd); + } } |