Introduce "libcrystfel"

1 files changed, 112 insertions, 0 deletions

diff --git a/libcrystfel/src/reflist.h b/libcrystfel/src/reflist.h
new file mode 100644
index 00000000..955db69b
--- /dev/null
+++ b/libcrystfel/src/reflist.h
@@ -0,0 +1,112 @@
+/*
+ * reflist.h
+ *
+ * Fast reflection/peak list
+ *
+ * (c) 2011 Thomas White <taw@physics.org>
+ *
+ * Part of CrystFEL - crystallography with a FEL
+ *
+ */
+
+#ifndef REFLIST_H
+#define REFLIST_H
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+/**
+ * RefList:
+ *
+ * A %RefList represents a list of Bragg reflections.
+ *
+ * This data structure is opaque.  You must use the available accessor functions
+ * to read and write its contents.
+ *
+ **/
+typedef struct _reflist RefList;
+
+/**
+ * Reflection:
+ *
+ * A %Reflection represents a single Bragg reflection.
+ *
+ * This data structure is opaque.  You must use the available accessor functions
+ * to read and write its contents.
+ *
+ **/
+typedef struct _reflection Reflection;
+
+/**
+ * RefListIterator:
+ *
+ * A %RefListIterator is an opaque data type used when iterating over a
+ * %RefList.
+ *
+ **/
+typedef struct _reflistiterator RefListIterator;
+
+/* Creation/deletion */
+extern RefList *reflist_new(void);
+extern void reflist_free(RefList *list);
+extern Reflection *reflection_new(signed int h, signed int k, signed int l);
+extern void reflection_free(Reflection *refl);
+
+/* Search */
+extern Reflection *find_refl(const RefList *list, signed int h, signed int k, signed int l);
+extern Reflection *next_found_refl(Reflection *refl);
+
+/* Get */
+extern double get_excitation_error(const Reflection *refl);
+extern void get_detector_pos(const Reflection *refl, double *fs, double *ss);
+extern double get_partiality(const Reflection *refl);
+extern void get_indices(const Reflection *refl,
+                        signed int *h, signed int *k, signed int *l);
+extern void get_symmetric_indices(const Reflection *refl,
+                                  signed int *hs, signed int *ks,
+                                  signed int *ls);
+extern double get_intensity(const Reflection *refl);
+extern void get_partial(const Reflection *refl, double *r1, double *r2,
+                        double *p, int *clamp_low, int *clamp_high);
+extern int get_scalable(const Reflection *refl);
+extern int get_refinable(const Reflection *refl);
+extern int get_redundancy(const Reflection *refl);
+extern double get_temp1(const Reflection *refl);
+extern double get_temp2(const Reflection *refl);
+extern double get_esd_intensity(const Reflection *refl);
+extern double get_phase(const Reflection *refl, int *have_phase);
+
+/* Set */
+extern void copy_data(Reflection *to, const Reflection *from);
+extern void set_detector_pos(Reflection *refl, double exerr,
+                             double fs, double ss);
+extern void set_partial(Reflection *refl, double r1, double r2, double p,
+                        double clamp_low, double clamp_high);
+extern void set_int(Reflection *refl, double intensity);
+extern void set_scalable(Reflection *refl, int scalable);
+extern void set_refinable(Reflection *refl, int refinable);
+extern void set_redundancy(Reflection *refl, int red);
+extern void set_temp1(Reflection *refl, double temp);
+extern void set_temp2(Reflection *refl, double temp);
+extern void set_esd_intensity(Reflection *refl, double esd);
+extern void set_ph(Reflection *refl, double phase);
+extern void set_symmetric_indices(Reflection *refl,
+                                  signed int hs, signed int ks, signed int ls);
+
+/* Insertion */
+extern Reflection *add_refl(RefList *list,
+                            signed int h, signed int k, signed int l);
+extern Reflection *add_refl_to_list(Reflection *refl, RefList *list);
+
+/* Iteration */
+extern Reflection *first_refl(RefList *list, RefListIterator **piter);
+extern Reflection *next_refl(Reflection *refl, RefListIterator *iter);
+
+/* Misc */
+extern int num_reflections(RefList *list);
+extern int tree_depth(RefList *list);
+extern void lock_reflection(Reflection *refl);
+extern void unlock_reflection(Reflection *refl);
+
+#endif	/* REFLIST_H */