From 469efb904b59f137ac9e85e5ff23edd0c113de5c Mon Sep 17 00:00:00 2001 From: Thomas White Date: Tue, 15 Nov 2011 12:17:59 +0100 Subject: Move a load more stuff into libcrystfel --- libcrystfel/src/symmetry.h | 63 ++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 63 insertions(+) create mode 100644 libcrystfel/src/symmetry.h (limited to 'libcrystfel/src/symmetry.h') diff --git a/libcrystfel/src/symmetry.h b/libcrystfel/src/symmetry.h new file mode 100644 index 00000000..071ebbde --- /dev/null +++ b/libcrystfel/src/symmetry.h @@ -0,0 +1,63 @@ +/* + * symmetry.h + * + * Symmetry + * + * (c) 2006-2010 Thomas White + * + * Part of CrystFEL - crystallography with a FEL + * + */ + + +#ifndef SYMMETRY_H +#define SYMMETRY_H + +#ifdef HAVE_CONFIG_H +#include +#endif + +/** + * SymOpList + * + * The SymOpList is an opaque data structure containing a list of point symmetry + * operations. It could represent an point group or a list of indexing + * ambiguities (twin laws), or similar. + **/ +typedef struct _symoplist SymOpList; + +/** + * SymOpMask + * + * The SymOpMask is an opaque data structure containing a list of flags + * associated with point symmetry operations in a specific %SymOpList. It is + * used to filter the operations in the %SymOpList to avoid duplicating + * equivalent reflections when the reflection is somehow special (e.g. 'hk0'). + **/ +typedef struct _symopmask SymOpMask; + +extern void free_symoplist(SymOpList *ops); +extern SymOpList *get_pointgroup(const char *sym); + +extern SymOpMask *new_symopmask(const SymOpList *list); +extern void free_symopmask(SymOpMask *m); + +extern void special_position(const SymOpList *ops, SymOpMask *m, + signed int h, signed int k, signed int l); +extern void get_asymm(const SymOpList *ops, + signed int h, signed int k, signed int l, + signed int *hp, signed int *kp, signed int *lp); +extern int num_equivs(const SymOpList *ops, const SymOpMask *m); +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_subgroup(const SymOpList *source, const SymOpList *target); + +extern int is_centrosymmetric(const SymOpList *s); +extern const char *symmetry_name(const SymOpList *ops); +extern void describe_symmetry(const SymOpList *s); + +#endif /* SYMMETRY_H */ -- cgit v1.2.3