Initial import from archive

1 files changed, 102 insertions, 0 deletions

diff --git a/src/refine.h b/src/refine.h
new file mode 100644
index 0000000..2646b23
--- /dev/null
+++ b/src/refine.h
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+/*
+ * refine.h
+ *
+ * Model Refintement
+ *
+ * (c) 2006-2007 Thomas White <taw27@cam.ac.uk>
+ *
+ *  synth2d - Two-Dimensional Crystallographic Fourier Synthesis
+ *
+ */
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#ifndef REFINE_H
+#define REFINE_H
+
+#include <gtk/gtk.h>
+
+typedef enum {
+	COORDINATE_X,
+	COORDINATE_Y,
+	COORDINATE_Z
+} CoordinateSelector;
+
+typedef enum {
+	REFINE_SPEC_NONE = 0,
+	REFINE_SPEC_X = 1<<0,
+	REFINE_SPEC_Y = 1<<1,
+	REFINE_SPEC_Z = 1<<2,
+	REFINE_SPEC_B = 1<<3,
+	REFINE_SPEC_OCC = 1<<4,
+	REFINE_SPEC_THICKNESS = 1<<16,
+	REFINE_SPEC_INTENSITIES = 1<<18
+} RefinementSpec;
+
+typedef enum {
+	REFINE_TYPE_NONE = 0,
+	REFINE_TYPE_NEIGHBOURSEARCH,
+	REFINE_TYPE_BRENT,
+	REFINE_TYPE_LMDER,
+	REFINE_TYPE_LSQ,
+	REFINE_TYPE_CGRAD
+} RefinementType;
+
+typedef struct {
+
+	/* Model this refinement refers to */
+	struct struct_atomicmodel *model;
+	
+	/* Refinement specifications */
+	RefinementSpec spec;
+	RefinementType type;
+
+	/* Dialog box bits */
+	GtkWidget *spec_x;
+	GtkWidget *spec_y;
+	GtkWidget *spec_z;
+	GtkWidget *spec_b;
+	GtkWidget *spec_thickness;
+	GtkWidget *spec_occ;
+	GtkWidget *type_neighboursearch;
+	GtkWidget *type_brent;
+	GtkWidget *type_lmder;
+	GtkWidget *type_lsq;
+	GtkWidget *type_cgrad;
+	GtkWidget *nbsearch_shift;
+	GtkWidget *target_amplitudes;
+	GtkWidget *target_intensities;
+	GtkWidget *stop;
+	GtkWidget *go;
+
+	/* Thread control */
+	GThread *work_thread;
+	unsigned int running;
+	unsigned int run_semaphore;
+	GStaticMutex display_mutex;
+	guint display_callback;
+	
+} RefinementWindow;
+
+#include "reflist.h"
+
+typedef struct {
+	struct struct_atomicmodel *model;
+	ReflectionList *reflections;		/* Observations */
+	unsigned int cur_mod_atom;
+	CoordinateSelector cur_mod_coor;
+	double scale;
+	RefinementSpec spec;
+} RefinementPair;
+
+extern void refine_open(struct struct_atomicmodel *model);
+
+#define LSQ_MSLS_SHIFT 0.000000001
+#define MAX_REFINEMENT_ITERATIONS 400
+
+extern void refine_schedule_update(struct struct_atomicmodel *model);
+
+#endif	/* REFINE_H */
+