diff options
| author | Thomas White <taw@physics.org> | 2017-12-11 16:27:35 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2018-02-27 17:12:42 +0100 |
| commit | 68022b56c2e0e9acca8f89a71338bcc51ac1082c (patch) | |
| tree | d59e8593fcc76e652e7246af2f200f69bb312e8e /src/scaling.c | |
| parent | 4eb0015369115791fc721ca97736d30fc38d8ae1 (diff) | |
More information about dropped reflections in scaling
Diffstat (limited to 'src/scaling.c')
| -rw-r--r-- | src/scaling.c | 30 |
1 files changed, 25 insertions, 5 deletions
diff --git a/src/scaling.c b/src/scaling.c index bf8857ac..490afb59 100644 --- a/src/scaling.c +++ b/src/scaling.c @@ -191,6 +191,14 @@ int linear_scale(const RefList *list1, const RefList *list2, double *G) int r; double cov11; double sumsq; + int n_esd1 = 0; + int n_esd2 = 0; + int n_ih1 = 0; + int n_ih2 = 0; + int n_nan1 = 0; + int n_nan2 = 0; + int n_inf1 = 0; + int n_inf2 = 0; x = malloc(max_n*sizeof(double)); w = malloc(max_n*sizeof(double)); @@ -221,12 +229,16 @@ int linear_scale(const RefList *list1, const RefList *list2, double *G) esd1 = get_esd_intensity(refl1); esd2 = get_esd_intensity(refl2); - if ( Ih1 <= 3.0*esd1 ) continue; - if ( Ih2 <= 3.0*esd2 ) continue; - if ( (Ih1 <= 0.0) || (Ih2 <= 0.0) ) continue; + /* Problem cases in approximate descending order of severity */ + if ( isnan(Ih1) ) { n_nan1++; continue; } + if ( isinf(Ih1) ) { n_inf1++; continue; } + if ( isnan(Ih2) ) { n_nan2++; continue; } + if ( isinf(Ih2) ) { n_inf2++; continue; } + if ( Ih1 <= 0.0 ) { n_ih1++; continue; } + if ( Ih2 <= 0.0 ) { n_ih2++; continue; } + if ( Ih1 <= 3.0*esd1 ) { n_esd1++; continue; } + if ( Ih2 <= 3.0*esd2 ) { n_esd2++; continue; } if ( get_redundancy(refl1) < 2 ) continue; - if ( isnan(Ih1) || isinf(Ih1) ) continue; - if ( isnan(Ih2) || isinf(Ih2) ) continue; if ( n == max_n ) { max_n *= 2; @@ -248,6 +260,14 @@ int linear_scale(const RefList *list1, const RefList *list2, double *G) if ( n < 2 ) { ERROR("Not enough reflections for scaling (had %i, but %i remain)\n", nb, n); + if ( n_esd1 ) ERROR("%i reference reflection esd\n", n_esd1); + if ( n_esd2 ) ERROR("%i subject reflection esd\n", n_esd2); + if ( n_ih1 ) ERROR("%i reference reflection intensity\n", n_ih1); + if ( n_ih2 ) ERROR("%i subject reflection intensity\n", n_ih2); + if ( n_nan1 ) ERROR("%i reference reflection nan\n", n_nan1); + if ( n_nan2 ) ERROR("%i subject reflection nan\n", n_nan2); + if ( n_inf1 ) ERROR("%i reference reflection inf\n", n_inf1); + if ( n_inf2 ) ERROR("%i subject reflection inf\n", n_inf2); return 1; } |