1 files changed, 83 insertions, 0 deletions
diff --git a/src/reflist.h b/src/reflist.h
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+++ b/src/reflist.h
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+/*
+ * reflist.h
+ *
+ * Reflection-handling code
+ *
+ * (c) 2006-2008 Thomas White <taw27@cam.ac.uk>
+ *
+ *  synth2d - two-dimensional Fourier synthesis
+ *
+ */
+
+#ifndef REFLIST_H
+#define REFLIST_H
+
+#include <fftw3.h>
+
+#define MAX_REFLECTIONS 20000
+
+typedef struct {
+
+	signed int h;
+	signed int k;
+	signed int l;
+
+	/* Some, all or none of the following may be filled in, depending on the context */
+	
+	double amplitude;		/* Structure amplitude F (not I=F^2).  Must be positive */
+	double am_error;		/* Standard error in amplitude */
+	double weight;			/* Statistical weight for this data point */
+
+	double phase_known;		/* Phase known a priori */
+	unsigned int phase_known_set;
+	double phase_calc;		/* Phase calculated */
+	unsigned int phase_calc_set;
+	
+	double re;
+	double im;			/* LSQ routine does crazy things with these */
+
+	double alpha;			/* For convergence procedure and tangent refinement */
+	double delta_theta;		/* Some kind of phase relationship, */
+	signed int multiplier;		/*	for symmetry stuff          */
+	
+	double amplitude_dyn;
+	double phase_dyn;		/* As calculated by the multislice routine */
+	
+	unsigned int parent_index;	/* Position of the same reflection in a related list */
+	
+} Reflection;
+
+typedef struct _reflectionlist {
+	Reflection refs[MAX_REFLECTIONS];
+	unsigned int n_reflections;
+	struct _reflectionlist *parent;
+	double scale;
+} ReflectionList;
+
+typedef struct {
+	ReflectionList *a;
+	ReflectionList *b;
+} ReflectionListPair;
+
+extern ReflectionList *reflist_new(void);
+extern ReflectionList *reflist_new_parent(ReflectionList *parent);
+extern ReflectionList *reflist_copy(ReflectionList *list);
+extern void reflist_free(ReflectionList *list);
+
+extern int reflist_addref(ReflectionList *list, signed int h, signed int k, signed int l);
+extern int reflist_addref_parent(ReflectionList *list, signed int h, signed int k, signed int l, unsigned int parent_index);
+extern int reflist_addref_am(ReflectionList *list, signed int h, signed int k, signed int l, double am);
+extern int reflist_addref_am_ph(ReflectionList *list, signed int h, signed int k, signed int l, double am, double ph);
+extern int reflist_addref_alpha_parent(ReflectionList *list, signed int h, signed int k, signed int l, double alpha, unsigned int parent_index);
+extern int reflist_addref_phase(ReflectionList *list, signed int h, signed int k, signed int l, double phase);
+extern int reflist_addref_deltatheta(ReflectionList *list, signed int h, signed int k, signed int l, double delta_theta, signed int multiplier);
+extern void reflist_delref(ReflectionList *list, signed int h, signed int k, signed int l);
+extern int reflist_inlist(const ReflectionList *list, signed int h, signed int k, signed int l);
+extern int reflist_inlist_2d(const ReflectionList *list, signed int h, signed int k);
+extern void reflist_set_components(ReflectionList *list, signed int h, signed int k, signed int l, double re, double im);
+extern int reflist_addref_am_parent(ReflectionList *list, signed int h, signed int k, signed int l, double am, unsigned int parent_index);
+
+extern ReflectionList *reflist_new_from_array(fftw_complex *array, int width, int height);
+extern void reflist_fill_array(fftw_complex *array, const ReflectionList *reflections, int width, int height);
+
+#endif	/* REFLIST_H */