Move a load more stuff into libcrystfel

1 files changed, 63 insertions, 0 deletions

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 <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 */