diff options
| -rw-r--r-- | src/hrs-scaling.c | 25 | ||||
| -rw-r--r-- | src/hrs-scaling.h | 2 | ||||
| -rw-r--r-- | src/partialator.c | 5 |
3 files changed, 25 insertions, 7 deletions
diff --git a/src/hrs-scaling.c b/src/hrs-scaling.c index d5f93a3c..56a8ee16 100644 --- a/src/hrs-scaling.c +++ b/src/hrs-scaling.c @@ -354,9 +354,10 @@ static void finalise_merge_job(void *vqargs, void *vwargs) RefList *lsq_intensities(Crystal **crystals, int n, int n_threads, - PartialityModel pmodel) + PartialityModel pmodel, int min_meas) { RefList *full; + RefList *full2; struct merge_queue_args qargs; Reflection *refl; RefListIterator *iter; @@ -374,6 +375,10 @@ RefList *lsq_intensities(Crystal **crystals, int n, int n_threads, pthread_rwlock_destroy(&qargs.full_lock); + /* Calculate ESDs from variances, including only reflections with + * enough measurements */ + full2 = reflist_new(); + if ( full2 == NULL ) return NULL; for ( refl = first_refl(full, &iter); refl != NULL; refl = next_refl(refl, iter) ) @@ -384,9 +389,20 @@ RefList *lsq_intensities(Crystal **crystals, int n, int n_threads, red = get_redundancy(refl); var = get_temp2(refl) / get_temp1(refl); set_esd_intensity(refl, sqrt(var)/sqrt(red)); + + if ( red >= min_meas ) { + + signed int h, k, l; + Reflection *r2; + + get_indices(refl, &h, &k, &l); + r2 = add_refl(full2, h, k, l); + copy_data(r2, refl); + } } - return full; + reflist_free(full); + return full2; } @@ -488,7 +504,7 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads, } /* Create an initial list to refine against */ - full = lsq_intensities(crystals, n, n_threads, pmodel); + full = lsq_intensities(crystals, n, n_threads, pmodel, min_redundancy); old_osfs = malloc(n*sizeof(double)); old_Bs = malloc(n*sizeof(double)); @@ -539,7 +555,8 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads, /* Generate list for next iteration */ reflist_free(full); - full = lsq_intensities(crystals, n, n_threads, pmodel); + full = lsq_intensities(crystals, n, n_threads, pmodel, + min_redundancy); i++; diff --git a/src/hrs-scaling.h b/src/hrs-scaling.h index c41cb323..b7954527 100644 --- a/src/hrs-scaling.h +++ b/src/hrs-scaling.h @@ -44,6 +44,6 @@ extern RefList *scale_intensities(Crystal **crystals, int n, int n_threads, extern RefList *lsq_intensities(Crystal **crystals, int n, int n_threads, - PartialityModel pmodel); + PartialityModel pmodel, int min_meas); #endif /* HRS_SCALING_H */ diff --git a/src/partialator.c b/src/partialator.c index ca3a9976..9bdb684b 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -644,7 +644,8 @@ int main(int argc, char *argv[]) STATUS("Performing initial scaling.\n"); if ( noscale ) { STATUS("Skipping scaling step (--no-scale).\n"); - full = lsq_intensities(crystals, n_crystals, nthreads, pmodel); + full = lsq_intensities(crystals, n_crystals, nthreads, pmodel, + min_measurements); } else { full = scale_intensities(crystals, n_crystals, nthreads, pmodel, min_measurements); @@ -683,7 +684,7 @@ int main(int argc, char *argv[]) if ( noscale ) { STATUS("Skipping scaling step (--no-scale).\n"); full = lsq_intensities(crystals, n_crystals, nthreads, - pmodel); + pmodel, min_measurements); } else { full = scale_intensities(crystals, n_crystals, nthreads, pmodel, min_measurements); |