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/*
* model.h
*
* Atomic Model Structures
*
* (c) 2006-2007 Thomas White <taw27@cam.ac.uk>
*
* synth2d - Two-Dimensional Crystallographic Fourier Synthesis
*
*/
#ifndef MODEL_H
#define MODEL_H
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "symmetry.h"
#include "reflist.h"
#include "model-editor.h"
#include "refine.h"
#define MAX_ATOMS 255
typedef struct {
unsigned int ref; /* Atom type reference */
double x;
double y;
double z;
double B; /* Debye-Waller thermal parameter */
double occ; /* Site occupancy */
unsigned int refine; /* Refine this atom? */
unsigned int active; /* Include this atom in calculations? */
} ModelAtom;
typedef struct struct_atomicmodel {
Symmetry sym;
double thickness;
int point_atoms;
ModelEditor *editor; /* Editor for this model, if open */
RefinementWindow *refine_window; /* Refinement window for this model, if open */
int lock_count;
unsigned int n_atoms;
ModelAtom atoms[MAX_ATOMS];
} AtomicModel;
extern AtomicModel *model_new(void);
extern AtomicModel *model_copy(const AtomicModel *a);
extern void model_move(AtomicModel *a, AtomicModel *b);
extern void model_free(AtomicModel *model);
extern AtomicModel *model_load(const char *filename);
extern void model_load_as_current(const char *filename);
extern void model_save(const char *filename, AtomicModel *model);
extern ReflectionList *model_calculate_f(ReflectionList *template, AtomicModel *given_model, signed int layer);
extern void model_calculate_difference_coefficients(ReflectionList *reflections);
extern void model_calculate_refinement_coefficients(ReflectionList *reflections);
extern double model_mod_f(AtomicModel *model, signed int h, signed int k, signed int l);
extern AtomicModel *model_get_current();
extern void model_open_editor(void);
extern void model_notify_update(AtomicModel *model);
extern void model_notify_update_editor(AtomicModel *model);
extern void model_default(void);
extern void model_lock(AtomicModel *model);
extern void model_unlock(AtomicModel *model);
extern int model_current_is_blank(void);
#endif /* MODEL_H */
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