diff options
| -rw-r--r-- | src/geometry.c | 36 | ||||
| -rw-r--r-- | src/geometry.h | 1 | ||||
| -rw-r--r-- | src/partialator.c | 60 | ||||
| -rw-r--r-- | src/post-refinement.c | 7 |
4 files changed, 61 insertions, 43 deletions
diff --git a/src/geometry.c b/src/geometry.c index 9b937b24..e2454adf 100644 --- a/src/geometry.c +++ b/src/geometry.c @@ -275,45 +275,10 @@ RefList *find_intersections(struct image *image, UnitCell *cell) } -/* Decide which reflections can be scaled */ -static void select_scalable_reflections(RefList *list, ReflItemList *sc_l) -{ - Reflection *refl; - RefListIterator *iter; - - for ( refl = first_refl(list, &iter); - refl != NULL; - refl = next_refl(refl, iter) ) { - - int scalable = 1; - double v; - - if ( get_partiality(refl) < 0.1 ) scalable = 0; - v = fabs(get_intensity(refl)); - if ( v < 0.1 ) scalable = 0; - - set_scalable(refl, scalable); - if ( scalable && (sc_l != NULL) ) { - - signed int h, k, l; - - get_indices(refl, &h, &k, &l); /* Should already be - * asymmetric */ - if ( (sc_l != NULL) && (!find_item(sc_l, h, k, l)) ) { - add_item(sc_l, h, k, l); - } - - } - - } -} - - /* Calculate partialities and apply them to the image's raw_reflections, * while adding to a ReflItemList of the currentl scalable (asymmetric) * reflections. */ void update_partialities(struct image *image, const char *sym, - ReflItemList *scalable, int *n_expected, int *n_found, int *n_notfound) { Reflection *refl; @@ -380,5 +345,4 @@ void update_partialities(struct image *image, const char *sym, } reflist_free(predicted); - select_scalable_reflections(image->reflections, scalable); } diff --git a/src/geometry.h b/src/geometry.h index 15c6e552..892ff747 100644 --- a/src/geometry.h +++ b/src/geometry.h @@ -22,7 +22,6 @@ extern RefList *find_intersections(struct image *image, UnitCell *cell); extern void update_partialities(struct image *image, const char *sym, - ReflItemList *scalable, int *n_expected, int *n_found, int *n_notfound); #endif /* GEOMETRY_H */ diff --git a/src/partialator.c b/src/partialator.c index 367d3a6e..167f736d 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -151,6 +151,46 @@ static void refine_all(struct image *images, int n_total_patterns, } +/* Decide which reflections can be scaled */ +static int select_scalable_reflections(RefList *list, ReflItemList *sc_l) +{ + Reflection *refl; + RefListIterator *iter; + int nobs = 0; + + for ( refl = first_refl(list, &iter); + refl != NULL; + refl = next_refl(refl, iter) ) { + + int scalable = 1; + double v; + + if ( get_partiality(refl) < 0.1 ) scalable = 0; + v = fabs(get_intensity(refl)); + if ( v < 0.1 ) scalable = 0; + set_scalable(refl, scalable); + + if ( scalable ) { + + signed int h, k, l; + + nobs++; + + /* Add (asymmetric) indices to list */ + get_indices(refl, &h, &k, &l); + + if ( !find_item(sc_l, h, k, l) ) { + add_item(sc_l, h, k, l); + } + + } + + } + + return nobs; +} + + int main(int argc, char *argv[]) { int c; @@ -173,6 +213,7 @@ int main(int argc, char *argv[]) int n_notfound = 0; char *cref; int n_usable_patterns = 0; + int nobs; char *reference_file = NULL; double *reference = NULL; RefList *reference_list = NULL; @@ -313,6 +354,7 @@ int main(int argc, char *argv[]) /* Fill in what we know about the images so far */ rewind(fh); scalable = new_items(); + nobs = 0; for ( i=0; i<n_total_patterns; i++ ) { RefList *as; @@ -355,9 +397,11 @@ int main(int argc, char *argv[]) reflist_free(cur->reflections); cur->reflections = as; - update_partialities(cur, sym, scalable, + update_partialities(cur, sym, &n_expected, &n_found, &n_notfound); + nobs += select_scalable_reflections(cur->reflections, scalable); + progress_bar(i, n_total_patterns-1, "Loading pattern data"); n_usable_patterns++; @@ -366,7 +410,7 @@ int main(int argc, char *argv[]) STATUS("Found %5.2f%% of the expected peaks (missed %i of %i).\n", 100.0 * (double)n_found / n_expected, n_notfound, n_expected); STATUS("Mean measurements per scalable unique reflection: %5.2f\n", - (double)n_found / num_items(scalable)); + (double)nobs / num_items(scalable)); cref = find_common_reflections(images, n_usable_patterns); @@ -438,6 +482,18 @@ int main(int argc, char *argv[]) refine_all(images, n_usable_patterns, det, sym, scalable, reference_list, nthreads, fhg, fhp); + nobs = 0; + clear_items(scalable); + for ( i=0; i<n_usable_patterns; i++ ) { + + struct image *cur = &images[i]; + nobs += select_scalable_reflections(cur->reflections, + scalable); + + } + STATUS("Mean measurements per scalable unique " + "reflection: %5.2f\n", (double)nobs/num_items(scalable)); + /* Re-estimate all the full intensities */ reflist_free(full); full = scale_intensities(images, n_usable_patterns, diff --git a/src/post-refinement.c b/src/post-refinement.c index 46e320e6..7eef5dfa 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -486,7 +486,7 @@ void pr_refine(struct image *image, const RefList *full, const char *sym) const int verbose = 1; int nexp, nfound, nnotfound; - update_partialities(image, sym, NULL, &nexp, &nfound, &nnotfound); + update_partialities(image, sym, &nexp, &nfound, &nnotfound); if ( verbose ) { dev = mean_partial_dev(image, full, sym); @@ -516,8 +516,7 @@ void pr_refine(struct image *image, const RefList *full, const char *sym) max_shift = pr_iterate(image, full, sym); - update_partialities(image, sym, NULL, - &nexp, &nfound, &nnotfound); + update_partialities(image, sym, &nexp, &nfound, &nnotfound); if ( verbose ) { dev = mean_partial_dev(image, full, sym); @@ -536,7 +535,7 @@ void pr_refine(struct image *image, const RefList *full, const char *sym) cell_set_reciprocal(image->indexed_cell, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); - update_partialities(image, sym, NULL, + update_partialities(image, sym, &nexp, &nfound, &nnotfound); image->pr_dud = 1; |