diff options
Diffstat (limited to 'src/check_hkl.c')
| -rw-r--r-- | src/check_hkl.c | 9 |
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); |