diff options
| -rw-r--r-- | doc/reference/CrystFEL-sections.txt | 10 | ||||
| -rw-r--r-- | src/symmetry.c | 19 | ||||
| -rw-r--r-- | src/symmetry.h | 7 |
3 files changed, 28 insertions, 8 deletions
diff --git a/doc/reference/CrystFEL-sections.txt b/doc/reference/CrystFEL-sections.txt index 30fc8c5c..d46646bf 100644 --- a/doc/reference/CrystFEL-sections.txt +++ b/doc/reference/CrystFEL-sections.txt @@ -196,6 +196,7 @@ indexingprivate <SECTION> <FILE>symmetry</FILE> SymOpList +SymOpMask <SUBSECTION> free_symoplist num_equivs @@ -203,7 +204,14 @@ get_pointgroup get_equiv special_position get_asymm -get_twins +get_ambiguities +is_centrosymmetric +<SUBSECTION> +new_symopmask +free_symopmask +<SUBSECTION> +describe_symmetry +symmetry_name </SECTION> <SECTION> diff --git a/src/symmetry.c b/src/symmetry.c index 2d70edb1..efd96b5f 100644 --- a/src/symmetry.c +++ b/src/symmetry.c @@ -88,6 +88,7 @@ static void alloc_ops(SymOpList *ops) /** * new_symopmask: + * @list: A %SymOpList * * Returns: a new %SymOpMask, which you can use when filtering out special * reflections. @@ -134,6 +135,7 @@ static SymOpList *new_symoplist() /** * free_symoplist: + * @ops: A %SymOpList to free * * Frees a %SymOpList and all associated resources. **/ @@ -154,6 +156,7 @@ void free_symoplist(SymOpList *ops) /** * free_symopmask: + * @m: A %SymOpMask to free * * Frees a %SymOpMask and all associated resources. **/ @@ -197,9 +200,12 @@ static void add_symop(SymOpList *ops, /** * num_equivs: + * @ops: A %SymOpList + * @m: A %SymOpMask, which has been shown to special_position() * * Returns: the number of equivalent reflections for a general reflection - * in point group "ops". + * in point group "ops", which were not flagged by your call to + * special_position(). **/ int num_equivs(const SymOpList *ops, const SymOpMask *m) { @@ -828,6 +834,7 @@ static void do_op(const struct sym_op *op, /** * get_equiv: * @ops: A %SymOpList + * @m: A %SymOpMask, which has been shown to special_position() * @idx: Index of the operation to use * @h: index of reflection * @k: index of reflection @@ -875,10 +882,8 @@ void get_equiv(const SymOpList *ops, const SymOpMask *m, int idx, * @l: index of a reflection * * This function determines which operations in @ops map the reflection @h, @k, - * @l onto itself, and returns a new %SymOpList containing only the operations - * from @ops which do not do so. + * @l onto itself, and uses @m to flag the operations in @ops which cause this. * - * Returns: the "specialised" %SymOpList. **/ void special_position(const SymOpList *ops, SymOpMask *m, signed int h, signed int k, signed int l) @@ -1084,6 +1089,12 @@ static char *name_equiv(const struct sym_op *op) } +/** + * describe_symmetry: + * @s: A %SymOpList + * + * Writes the name and a list of operations to stderr. + */ void describe_symmetry(const SymOpList *s) { int i, n; diff --git a/src/symmetry.h b/src/symmetry.h index ef6b794e..7ad93ece 100644 --- a/src/symmetry.h +++ b/src/symmetry.h @@ -33,9 +33,8 @@ typedef struct _symopmask SymOpMask; extern void free_symoplist(SymOpList *ops); extern SymOpList *get_pointgroup(const char *sym); -extern const char *symmetry_name(const SymOpList *ops); -extern SymOpMask *new_symopmask(const SymOpList *ops); +extern SymOpMask *new_symopmask(const SymOpList *list); extern void free_symopmask(SymOpMask *m); extern void special_position(const SymOpList *ops, SymOpMask *m, @@ -48,8 +47,10 @@ extern void get_equiv(const SymOpList *ops, const SymOpMask *m, int idx, signed int h, signed int k, signed int l, signed int *he, signed int *ke, signed int *le); +extern SymOpList *get_ambiguities(const SymOpList *source, const SymOpList *target); + extern int is_centrosymmetric(const SymOpList *s); -extern SymOpList *get_twins(const SymOpList *source, const SymOpList *target); +extern const char *symmetry_name(const SymOpList *ops); extern void describe_symmetry(const SymOpList *s); #endif /* SYMMETRY_H */ |