diff options
| -rw-r--r-- | src/geometry.c | 57 | ||||
| -rw-r--r-- | src/geometry.h | 8 | ||||
| -rw-r--r-- | src/partialator.c | 8 | ||||
| -rw-r--r-- | src/post-refinement.c | 2 |
4 files changed, 14 insertions, 61 deletions
diff --git a/src/geometry.c b/src/geometry.c index f94980d3..fa66ed71 100644 --- a/src/geometry.c +++ b/src/geometry.c @@ -272,10 +272,9 @@ RefList *find_intersections(struct image *image, UnitCell *cell) } -/* Predict reflections in "image" */ -void predict_corresponding_reflections(struct image *image, const char *sym, - int *n_expected, int *n_found, - int *n_notfound) +/* Calculate partialities and apply them to the image's reflections */ +void update_partialities(struct image *image, + int *n_expected, int *n_found, int *n_notfound) { Reflection *refl; RefListIterator *iter; @@ -284,9 +283,9 @@ void predict_corresponding_reflections(struct image *image, const char *sym, double bsx, bsy, bsz; double csx, csy, csz; - *n_expected = 0; - *n_found = 0; - *n_notfound = 0; + if ( n_expected != NULL ) *n_expected = 0; + if ( n_found != NULL) *n_found = 0; + if ( n_notfound != NULL) *n_notfound = 0; cell_get_reciprocal(image->indexed_cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, &csx, &csy, &csz); @@ -311,10 +310,10 @@ void predict_corresponding_reflections(struct image *image, const char *sym, asx,asy,asz,bsx,bsy,bsz,csx,csy,csz); if ( vals == NULL ) { - (*n_notfound)++; + if ( n_notfound != NULL) (*n_notfound)++; continue; } - (*n_found)++; + if ( n_found != NULL) (*n_found)++; /* Transfer partiality stuff */ get_partial(vals, &r1, &r2, &p, &clamp1, &clamp2); @@ -323,46 +322,6 @@ void predict_corresponding_reflections(struct image *image, const char *sym, /* Transfer detector location */ get_detector_pos(vals, &x, &y); set_detector_pos(refl, 0.0, x, y); - - } - - reflist_free(predicted); -} - - -/* Calculate partialities and apply them to the image's raw_reflections */ -void update_partialities(struct image *image) -{ - Reflection *refl; - RefListIterator *iter; - RefList *predicted; - - predicted = find_intersections(image, image->indexed_cell); - - for ( refl = first_refl(image->reflections, &iter); - refl != NULL; - refl = next_refl(refl, iter) ) - { - - Reflection *p_peak; - double r1, r2, p; - signed int h, k, l; - int clamp1, clamp2; - - /* Get predicted indices and location */ - get_symmetric_indices(refl, &h, &k, &l); - - /* Look for this reflection in the pattern */ - p_peak = find_refl(predicted, h, k, l); - if ( p_peak == NULL ) { - set_partial(refl, 0.0, 0.0, 0.0, -1, +1); - continue; - } else { - /* Transfer partiality stuff */ - get_partial(p_peak, &r1, &r2, &p, &clamp1, &clamp2); - set_partial(refl, r1, r2, p, clamp1, clamp2); - } - } reflist_free(predicted); diff --git a/src/geometry.h b/src/geometry.h index c47f4a27..486f1a60 100644 --- a/src/geometry.h +++ b/src/geometry.h @@ -21,11 +21,7 @@ extern RefList *find_intersections(struct image *image, UnitCell *cell); -extern void predict_corresponding_reflections(struct image *image, - const char *sym, int *n_expected, - int *n_found, int *n_notfound); - -extern void update_partialities(struct image *image); - +extern void update_partialities(struct image *image, + int *n_expected, int *n_found, int *n_notfound); #endif /* GEOMETRY_H */ diff --git a/src/partialator.c b/src/partialator.c index 252d6cfd..b3d40b02 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -452,8 +452,7 @@ int main(int argc, char *argv[]) reflist_free(cur->reflections); cur->reflections = as; - predict_corresponding_reflections(cur, sym, &n_expected, - &n_found, &n_notfound); + update_partialities(cur, &n_expected, &n_found, &n_notfound); nobs += select_scalable_reflections(cur->reflections, reference); @@ -513,9 +512,8 @@ int main(int argc, char *argv[]) struct image *cur = &images[j]; - predict_corresponding_reflections(cur, sym, &n_expected, - &n_found, - &n_notfound); + update_partialities(cur, &n_expected, + &n_found, &n_notfound); nobs += select_scalable_reflections(cur->reflections, reference); diff --git a/src/post-refinement.c b/src/post-refinement.c index d8783c6b..d53c803d 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -505,7 +505,7 @@ void pr_refine(struct image *image, const RefList *full) max_shift = pr_iterate(image, full); - update_partialities(image); + update_partialities(image, NULL, NULL, NULL); if ( verbose ) { dev = guide_dev(image, full); |