Show more information about rejected crystals

1 files changed, 29 insertions, 8 deletions

diff --git a/src/hrs-scaling.c b/src/hrs-scaling.c
index e21c9066..141139d5 100644
--- a/src/hrs-scaling.c
+++ b/src/hrs-scaling.c
@@ -425,31 +425,45 @@ static void reset_scaling_flag(Crystal *crystal)
 }
 
 
-static int test_convergence(double *old_osfs, double *old_Bs, int n,
-                            Crystal **crystals)
+static int test_convergence(double *old_osfs, double *old_Bs, int *old_flags,
+                            int n, Crystal **crystals)
 {
 	int i;
 	double total_osf_change = 0.0;
 	double total_B_change = 0.0;
 	int n_change = 0;
+	int n_newreject = 0;
 	int n_reject = 0;
 
 	for ( i=0; i<n; i++ ) {
-		if ( crystal_get_user_flag(crystals[i]) == 0 ) {
+
+		int oldf = old_flags[i];
+		int newf = crystal_get_user_flag(crystals[i]);
+
+		if ( (oldf==0) && (newf==0) ) {
+			/* Crystal OK before and now */
 			double new_osf = crystal_get_osf(crystals[i]);
 			double new_B = crystal_get_Bfac(crystals[i]);
 			total_osf_change += fabs(new_osf - old_osfs[i]);
 			total_B_change += fabs(new_B - old_Bs[i]);
 			n_change++;
-		} else {
+
+		} else if ( (oldf==0) && (newf!=0) ) {
+			/* Crystal bad now, but OK before */
+			n_newreject++;
+
+		}
+
+		if ( newf != 0 ) {
+			/* Crystal is bad now, don't care about before */
 			n_reject++;
 		}
 	}
 
 	STATUS("Mean OSF change: %10.3f  Mean B change: %10.3f A^2  "
-	       "Rejected: %i\n",
+	       "Newly rejected: %4i   Total rejected : %4i\n",
 	       total_osf_change/n_change, 1e20*total_B_change/n_change,
-	       n_reject);
+	       n_newreject, n_reject);
 
 	return (total_osf_change/n_change) < 0.01;
 }
@@ -463,6 +477,7 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads,
 	RefList *full = NULL;
 	double *old_osfs;
 	double *old_Bs;
+	int *old_flags;
 	int done;
 
 	for ( i=0; i<n; i++ ) {
@@ -476,7 +491,10 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads,
 
 	old_osfs = malloc(n*sizeof(double));
 	old_Bs = malloc(n*sizeof(double));
-	if ( (old_osfs == NULL) || (old_Bs == NULL) ) return NULL;
+	old_flags = malloc(n*sizeof(int));
+	if ( (old_osfs == NULL) || (old_Bs == NULL) || (old_flags == NULL) ) {
+		return NULL;
+	}
 
 	/* Iterate */
 	i = 0;
@@ -490,6 +508,7 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads,
 		for ( j=0; j<n; j++ ) {
 			old_osfs[j] = crystal_get_osf(crystals[j]);
 			old_Bs[j] = crystal_get_Bfac(crystals[j]);
+			old_flags[j] = crystal_get_user_flag(crystals[j]);
 			reset_scaling_flag(crystals[j]);
 		}
 
@@ -510,7 +529,8 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads,
 			                crystal_get_osf(crystals[j])/norm_sf);
 		}
 
-		done = test_convergence(old_osfs, old_Bs, n, crystals);
+		done = test_convergence(old_osfs, old_Bs, old_flags,
+		                        n, crystals);
 
 		/* Generate list for next iteration */
 		reflist_free(full);
@@ -526,5 +546,6 @@ RefList *scale_intensities(Crystal **crystals, int n, int n_threads,
 
 	free(old_osfs);
 	free(old_Bs);
+	free(old_flags);
 	return full;
 }