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/*
* symmetry.h
*
* Symmetry
*
* (c) 2006-2011 Thomas White <taw@physics.org>
*
* Part of CrystFEL - crystallography with a FEL
*
*/
#ifndef SYMMETRY_H
#define SYMMETRY_H
#ifdef HAVE_CONFIG_H
#include <config.h>
#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 */
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