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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 */
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