diff options
Diffstat (limited to 'src/reflections.c')
| -rw-r--r-- | src/reflections.c | 43 |
1 files changed, 35 insertions, 8 deletions
diff --git a/src/reflections.c b/src/reflections.c index 0474d517..98fc9bab 100644 --- a/src/reflections.c +++ b/src/reflections.c @@ -22,10 +22,40 @@ #include "beam-parameters.h" +double *poisson_esds(double *intensities, ReflItemList *items, + double adu_per_photon) +{ + int i; + double *esds = new_list_intensity(); + + for ( i=0; i<num_items(items); i++ ) { + + struct refl_item *it; + signed int h, k, l; + double intensity, sigma; + + it = get_item(items, i); + h = it->h; k = it->k; l = it->l; + + intensity = lookup_intensity(intensities, h, k, l); + + if ( intensity > 0.0 ) { + sigma = adu_per_photon * sqrt(intensity/adu_per_photon); + } else { + sigma = 0.0; + } + + set_intensity(esds, h, k, l, sigma); + + } + + return esds; +} + + void write_reflections(const char *filename, ReflItemList *items, - double *intensities, double *phases, - unsigned int *counts, UnitCell *cell, - double adu_per_photon) + double *intensities, double *esds, double *phases, + unsigned int *counts, UnitCell *cell) { FILE *fh; int i; @@ -79,8 +109,8 @@ void write_reflections(const char *filename, ReflItemList *items, s = 0.0; } - if ( intensity > 0.0 ) { - sigma = adu_per_photon * sqrt(intensity/adu_per_photon); + if ( esds != NULL ) { + sigma = lookup_intensity(esds, h, k, l); } else { sigma = 0.0; } @@ -90,9 +120,6 @@ void write_reflections(const char *filename, ReflItemList *items, h, k, l, intensity, ph, sigma, s/1.0e9, N); } - STATUS("Warning: Errors have been estimated from Poisson distribution" - " assuming %5.2f ADU per photon.\n", adu_per_photon); - STATUS("This is not necessarily a useful estimate.\n"); fclose(fh); } |