diff options
author | Thomas White <taw@physics.org> | 2017-07-06 17:22:11 +0200 |
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committer | Thomas White <taw@physics.org> | 2017-07-06 17:24:59 +0200 |
commit | 5292f57d4434c7267e8d945871513d742ff42427 (patch) | |
tree | d460aa5cef5a501516876850ef243cfc27313d5a /src/check_hkl.c | |
parent | 48d4a6b8e82cce81222ec58fdfb488ed79ce0bcf (diff) | |
parent | dc3395900fc3ce0d3961757628ff83ad6456be19 (diff) |
Merge branch 'master' into taketwo
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); |