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authorThomas White <taw@physics.org>2014-05-23 20:52:45 +0200
committerThomas White <taw@physics.org>2014-05-23 20:52:45 +0200
commitadaa39135ac6d38a041a58b8eba4ce136988abd6 (patch)
tree9375fd56aa7785c7d9dc8ae83cbf57587940f4fe
parent8d878cbfaa38fd6d172002214f6c02e97441989f (diff)
get_hkl: Fix a FIXME
-rw-r--r--src/get_hkl.c14
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;
+ }
+ }
}