Make post refinement go a LOT faster

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);

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 */

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);

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);