Tweak rejection criteria

3 files changed, 23 insertions, 24 deletions

diff --git a/src/hrs-scaling.c b/src/hrs-scaling.c
index ee60ca6f..a4c9626e 100644
--- a/src/hrs-scaling.c
+++ b/src/hrs-scaling.c
@@ -97,11 +97,6 @@ static void run_scale_job(void *vwargs, int cookie)
 	double g;
 	const double G = crystal_get_osf(cr);
 
-	if ( crystal_get_user_flag(cr) ) {
-		wargs->shift = 0.0;
-		return;
-	}
-
 	for ( refl = first_refl(crystal_get_reflections(cr), &iter);
 	      refl != NULL;
 	      refl = next_refl(refl, iter) )
@@ -121,7 +116,6 @@ static void run_scale_job(void *vwargs, int cookie)
 			      "marked as scalable?\n", h, k, l);
 			Ih = 0.0;
 		} else {
-			if ( get_redundancy(r) < 2 ) continue;
 			Ih = get_intensity(r);
 		}
 
@@ -236,8 +230,6 @@ static void run_merge_job(void *vwargs, int cookie)
 	RefListIterator *iter;
 	double G;
 
-	if ( crystal_get_user_flag(cr)) return;
-
 	G = crystal_get_osf(cr);
 
 	for ( refl = first_refl(crystal_get_reflections(cr), &iter);
@@ -387,8 +379,6 @@ static void run_esd_job(void *vwargs, int cookie)
 	RefListIterator *iter;
 	double G;
 
-	if ( crystal_get_user_flag(cr) ) return;
-
 	G = crystal_get_osf(cr);
 
 	for ( refl = first_refl(crystal_get_reflections(cr), &iter);
diff --git a/src/partialator.c b/src/partialator.c
index 03bdd8aa..db25a8ca 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -175,37 +175,49 @@ static int select_scalable_reflections(RefList *list, RefList *reference)
 {
 	Reflection *refl;
 	RefListIterator *iter;
-	int nobs = 0;
+	int n_acc = 0;
+	int n_red = 0;
+	int n_par = 0;
+	int n_ref = 0;
 
 	for ( refl = first_refl(list, &iter);
 	      refl != NULL;
 	      refl = next_refl(refl, iter) ) {
 
 		int sc = 1;
-		double v, esd;
 
 		/* This means the reflection was not found on the last check */
-		if ( get_redundancy(refl) == 0 ) sc = 0;
+		if ( get_redundancy(refl) == 0 ) {
+			sc = 0;
+			n_red++;
+		}
 
-		if ( get_partiality(refl) < 0.1 ) sc = 0;
-		v = fabs(get_intensity(refl));
-		esd = get_esd_intensity(refl);
-		//if ( v < 0.5*esd ) sc = 0;
+		/* Don't try to scale up reflections which are hardly there */
+		if ( get_partiality(refl) < 0.1 ) {
+			sc = 0;
+			n_par++;
+		}
 
 		/* If we are scaling against a reference set, we additionally
 		 * require that this reflection is in the reference list. */
 		if ( reference != NULL ) {
 			signed int h, k, l;
 			get_indices(refl, &h, &k, &l);
-			if ( find_refl(reference, h, k, l) == NULL ) sc = 0;
+			if ( find_refl(reference, h, k, l) == NULL ) {
+				sc = 0;
+				n_ref++;
+			}
 		}
 
 		set_scalable(refl, sc);
 
-		if ( sc ) nobs++;
+		if ( sc ) n_acc++;
 	}
 
-	return nobs;
+	//STATUS("List %p: %i accepted, %i red zero, %i small part, %i no ref\n",
+	//       list, n_acc, n_red, n_par, n_ref);
+
+	return n_acc;
 }
 
 
@@ -224,8 +236,6 @@ static void select_reflections_for_refinement(Crystal **crystals, int n,
 		int n_fewmatch = 0;
 		int n_ref = 0;
 
-		if ( crystal_get_user_flag(crystals[i]) ) continue;
-
 		reflist = crystal_get_reflections(crystals[i]);
 		for ( refl = first_refl(reflist, &iter);
 		      refl != NULL;
diff --git a/src/post-refinement.c b/src/post-refinement.c
index 1293b249..a259ece2 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -620,7 +620,6 @@ void pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel)
 	backup = backup_crystal(cr);
 
 	i = 0;
-	crystal_set_user_flag(cr, 0);
 	do {
 
 		double asx, asy, asz;
@@ -646,7 +645,7 @@ void pr_refine(Crystal *cr, const RefList *full, PartialityModel pmodel)
 			       i+1, max_shift, dev, n_gained, n_lost, n_total);
 		}
 
-		if ( 10*n_lost > n_total ) {
+		if ( 3*n_lost > n_total ) {
 			revert_crystal(cr, backup);
 			crystal_set_user_flag(cr, 1);
 		}