diff options
| -rw-r--r-- | src/hrs-scaling.c | 23 | ||||
| -rw-r--r-- | src/partialator.c | 31 | ||||
| -rw-r--r-- | src/post-refinement.c | 8 |
3 files changed, 33 insertions, 29 deletions
diff --git a/src/hrs-scaling.c b/src/hrs-scaling.c index 8e17bee7..c0308483 100644 --- a/src/hrs-scaling.c +++ b/src/hrs-scaling.c @@ -375,29 +375,6 @@ double *scale_intensities(struct image *images, int n, const char *sym, /* Start with all scale factors equal */ for ( m=0; m<n; m++ ) images[m].osf = 1.0; - /* Decide which reflections can be scaled */ - for ( m=0; m<n; m++ ) { - - int j; - - for ( j=0; j<images[m].n_cpeaks; j++ ) { - - int scalable = 1; - - if ( images[m].cpeaks[j].p < 0.1 ) scalable = 0; - if ( !images[m].cpeaks[j].valid ) { - scalable = 0; - } else { - double v = fabs(images[m].cpeaks[j].intensity); - if ( v < 0.1 ) scalable = 0; - } - - images[m].cpeaks[j].scalable = scalable; - - } - - } - /* Iterate */ i = 0; do { diff --git a/src/partialator.c b/src/partialator.c index 0e727ead..420638bf 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -232,6 +232,35 @@ static void integrate_image(struct image *image, ReflItemList *obs) } +/* Decide which reflections can be scaled */ +static void select_scalable_reflections(struct image *images, int n) +{ + int m; + + for ( m=0; m<n; m++ ) { + + int j; + + for ( j=0; j<images[m].n_cpeaks; j++ ) { + + int scalable = 1; + + if ( images[m].cpeaks[j].p < 0.1 ) scalable = 0; + if ( !images[m].cpeaks[j].valid ) { + scalable = 0; + } else { + double v = fabs(images[m].cpeaks[j].intensity); + if ( v < 0.1 ) scalable = 0; + } + + images[m].cpeaks[j].scalable = scalable; + + } + + } +} + + int main(int argc, char *argv[]) { int c; @@ -432,6 +461,7 @@ int main(int argc, char *argv[]) /* Make initial estimates */ STATUS("Performing initial scaling.\n"); + select_scalable_reflections(images, n_total_patterns); I_full = scale_intensities(images, n_total_patterns, sym, obs); /* Iterate */ @@ -463,6 +493,7 @@ int main(int argc, char *argv[]) /* Re-estimate all the full intensities */ free(I_full); + select_scalable_reflections(images, n_total_patterns); I_full = scale_intensities(images, n_total_patterns, sym, obs); fclose(fhg); diff --git a/src/post-refinement.c b/src/post-refinement.c index ffa9dbcc..da7c86b6 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -237,9 +237,7 @@ double mean_partial_dev(struct image *image, struct cpeak *spots, int n, kind = spots[h].k; lind = spots[h].l; - /* Don't attempt to use spots with very small - * partialities, since it won't be accurate. */ - if ( spots[h].p < 0.1 ) continue; + if ( !spots[h].scalable ) continue; /* Actual measurement of this reflection from this * pattern? */ @@ -309,9 +307,7 @@ double pr_iterate(struct image *image, double *i_full, const char *sym, kind = spots[h].k; lind = spots[h].l; - /* Don't attempt to use spots with very small - * partialities, since it won't be accurate. */ - if ( spots[h].p < 0.1 ) continue; + if ( !spots[h].scalable ) continue; /* Actual measurement of this reflection from this * pattern? */ |