Count crystals with no reflections in various FoMs

This is the most common cause of NaN residuals, so it seems better to
report that there weren't enough reflections than to report a NaN.

1 files changed, 13 insertions, 3 deletions

diff --git a/src/rejection.c b/src/rejection.c
index b3a3cb67..6ec59151 100644
--- a/src/rejection.c
+++ b/src/rejection.c
@@ -289,6 +289,7 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full)
 	double mean, sd;
 	int nref = 0;
 	int nnan = 0;
+	int nnon = 0;
 
 	if ( calculate_refl_mean_var(full) ) {
 		STATUS("No reflection contributions for deltaCChalf "
@@ -315,13 +316,22 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full)
 		//STATUS("Without = %f", cchalfi*100.0);
 		//STATUS("  Delta = %f  ", (cchalf - cchalfi)*100.0);
 		//STATUS("(nref = %i)\n", nref);
-		vals[i] = cchalf - cchalfi;
-		if ( isnan(vals[i]) || isinf(vals[i]) ) {
+		if ( nref == 0 ) {
 			vals[i] = 0.0;
-			nnan++;
+			nnon++;
+		} else {
+			vals[i] = cchalf - cchalfi;
+			if ( isnan(vals[i]) || isinf(vals[i]) ) {
+				vals[i] = 0.0;
+				nnan++;
+			}
 		}
 		progress_bar(i, n-1, "Calculating deltaCChalf");
 	}
+	if ( nnon > 0 ) {
+		STATUS("WARNING: %i patterns had no reflections in deltaCChalf "
+		       "calculation (I set deltaCChalf=zero for them)\n", nnon);
+	}
 	if ( nnan > 0 ) {
 		STATUS("WARNING: %i NaN or inf deltaCChalf values were "
 		       "replaced with zero\n", nnan);