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authorThomas White <taw@physics.org>2011-11-15 12:17:59 +0100
committerThomas White <taw@physics.org>2012-02-22 15:27:40 +0100
commit469efb904b59f137ac9e85e5ff23edd0c113de5c (patch)
tree71fab5f5715ec9f88984450cdabb592cd49dd46d /libcrystfel/src/symmetry.h
parent38089071300b8e04ed42236dd08d9055094fb3b8 (diff)
Move a load more stuff into libcrystfel
Diffstat (limited to 'libcrystfel/src/symmetry.h')
-rw-r--r--libcrystfel/src/symmetry.h63
1 files changed, 63 insertions, 0 deletions
diff --git a/libcrystfel/src/symmetry.h b/libcrystfel/src/symmetry.h
new file mode 100644
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+++ b/libcrystfel/src/symmetry.h
@@ -0,0 +1,63 @@
+/*
+ * symmetry.h
+ *
+ * Symmetry
+ *
+ * (c) 2006-2010 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 */