diff options
| -rw-r--r-- | src/get_hkl.c | 14 |
1 files changed, 11 insertions, 3 deletions
diff --git a/src/get_hkl.c b/src/get_hkl.c index caeccd60..3da68ef7 100644 --- a/src/get_hkl.c +++ b/src/get_hkl.c @@ -288,6 +288,7 @@ static RefList *expand_reflections(RefList *in, const SymOpList *initial, RefListIterator *iter; RefList *out; SymOpMask *m; + int phase_warning = 0; if ( !is_subgroup(initial, target) ) { ERROR("%s is not a subgroup of %s!\n", symmetry_name(target), @@ -330,10 +331,17 @@ static RefList *expand_reflections(RefList *in, const SymOpList *initial, copy = add_refl(out, he, ke, le); copy_data(copy, refl); - /* FIXME: Make phase negative if the reflection is - * separated from the original via an inversion */ ph = get_phase(refl, &have_phase); - if ( have_phase ) set_phase(copy, -ph); + if ( have_phase ) { + set_phase(copy, ph); + if ( !phase_warning ) { + ERROR("WARNING: get_hkl can't expand " + "phase values correctly when the " + "structure contains glides or " + "screw axes.\n"); + phase_warning = 1; + } + } } |