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author | Thomas White <taw@physics.org> | 2011-07-26 18:02:27 +0200 |
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committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:34 +0100 |
commit | e62b303c7cdb32deecf94e29cf4a8369a9c805b7 (patch) | |
tree | e25cf76ce7ee8ecb72bdc2c1cb47ddf855f1642a /src/symmetry.c | |
parent | 2653e2f84c9886c27af4f0b4b54d159882a366a1 (diff) |
Documentation and comments
Diffstat (limited to 'src/symmetry.c')
-rw-r--r-- | src/symmetry.c | 12 |
1 files changed, 11 insertions, 1 deletions
diff --git a/src/symmetry.c b/src/symmetry.c index a978eff1..70820db2 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -1012,6 +1012,13 @@ void special_position(const SymOpList *ops, SymOpMask *m, * This function determines the asymmetric version of the reflection @h, @k, @l * in symmetry group @ops, and puts the result in @hp, @kp, @lp. * + * This is a relatively expensive operation because of its generality. + * Therefore, if you know you'll need to make repeated use of the asymmetric + * indices, consider creating a new %RefList indexed according to the asymmetric + * indices themselves with asymmetric_indices(). If you do that, you'll still + * be able to get the original versions of the indices with + * get_symmetric_indices(). + * **/ void get_asymm(const SymOpList *ops, signed int h, signed int k, signed int l, @@ -1189,7 +1196,9 @@ int is_subgroup(const SymOpList *source, const SymOpList *target) * inversions. * To count the number of possibilities, use num_ops() on the result. * - * Returns: A %SymOpList containing the twinning operators + * Returns: A %SymOpList containing the twinning operators, or NULL if the + * source symmetry cannot be generated from that target symmetry without using + * mirror or inversion operations. */ SymOpList *get_ambiguities(const SymOpList *source, const SymOpList *target) { @@ -1293,6 +1302,7 @@ SymOpList *get_ambiguities(const SymOpList *source, const SymOpList *target) free_symopmask(used); used = new_symopmask(src_reordered); + /* This is the first method from Flack (1987) */ for ( i=0; i<n_src; i++ ) { int j; |