check_hkl: Calculate resolution of reflection with asymmetric indices for both possible and measured reflections

Previously, it used whichever indices it found first.  This made the
resolutions different enough to fall into different bins, and screwed up
the completeness (fortunately, rarely).

1 files changed, 5 insertions, 4 deletions

diff --git a/src/check_hkl.c b/src/check_hkl.c
index def986c9..c7afb6cc 100644
--- a/src/check_hkl.c
+++ b/src/check_hkl.c
@@ -501,7 +501,8 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym,
 		signed int hs, ks, ls;
 		int bin;
 
-		d = 2.0 * resolution(cell, h, k, l);
+		get_asymm(sym, h, k, l, &hs, &ks, &ls);
+		d = 2.0 * resolution(cell, hs, ks, ls);
 
 		if ( forbidden_reflection(cell, h, k, l) ) continue;
 
@@ -514,7 +515,6 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym,
 		}
 		if ( bin == -1 ) continue;
 
-		get_asymm(sym, h, k, l, &hs, &ks, &ls);
 		if ( find_refl(counted, hs, ks, ls) != NULL ) continue;
 		add_refl(counted, hs, ks, ls);
 
@@ -530,7 +530,7 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym,
 	      refl != NULL;
 	      refl = next_refl(refl, iter) )
 	{
-		signed int h, k, l;
+		signed int h, k, l, hs, ks, ls;
 		double d, val, esd;
 		int bin;
 		int j;
@@ -538,7 +538,8 @@ static void plot_shells(RefList *list, UnitCell *cell, const SymOpList *sym,
 		get_indices(refl, &h, &k, &l);
 		if ( forbidden_reflection(cell, h, k, l) ) continue;
 
-		d = resolution(cell, h, k, l) * 2.0;
+		get_asymm(sym, h, k, l, &hs, &ks, &ls);
+		d = resolution(cell, hs, ks, ls) * 2.0;
 		val = get_intensity(refl);
 		esd = get_esd_intensity(refl);