1 files changed, 79 insertions, 0 deletions
diff --git a/src/model.h b/src/model.h
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+++ b/src/model.h
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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 */
+