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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 */
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