1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
|
/*
* reflist.h
*
* Fast reflection/peak list
*
* Copyright © 2012-2013 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
*
* Authors:
* 2011-2013 Thomas White <taw@physics.org>
*
* This file is part of CrystFEL.
*
* CrystFEL is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* CrystFEL is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with CrystFEL. If not, see <http://www.gnu.org/licenses/>.
*
*/
#ifndef REFLIST_H
#define REFLIST_H
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
/**
* RefList:
*
* A %RefList represents a list of Bragg reflections.
*
* This data structure is opaque. You must use the available accessor functions
* to read and write its contents.
*
**/
typedef struct _reflist RefList;
/**
* Reflection:
*
* A %Reflection represents a single Bragg reflection.
*
* This data structure is opaque. You must use the available accessor functions
* to read and write its contents.
*
**/
typedef struct _reflection Reflection;
/**
* RefListIterator:
*
* A %RefListIterator is an opaque data type used when iterating over a
* %RefList.
*
**/
typedef struct _reflistiterator RefListIterator;
/* Creation/deletion */
extern RefList *reflist_new(void);
extern void reflist_free(RefList *list);
extern Reflection *reflection_new(signed int h, signed int k, signed int l);
extern void reflection_free(Reflection *refl);
/* Search */
extern Reflection *find_refl(const RefList *list, signed int h, signed int k, signed int l);
extern Reflection *next_found_refl(Reflection *refl);
/* Get */
extern double get_excitation_error(const Reflection *refl);
extern void get_detector_pos(const Reflection *refl, double *fs, double *ss);
extern double get_partiality(const Reflection *refl);
extern double get_lorentz(const Reflection *refl);
extern void get_indices(const Reflection *refl,
signed int *h, signed int *k, signed int *l);
extern void get_symmetric_indices(const Reflection *refl,
signed int *hs, signed int *ks,
signed int *ls);
extern double get_intensity(const Reflection *refl);
extern void get_partial(const Reflection *refl, double *r1, double *r2,
double *p, int *clamp_low, int *clamp_high);
extern int get_scalable(const Reflection *refl);
extern int get_refinable(const Reflection *refl);
extern int get_redundancy(const Reflection *refl);
extern double get_temp1(const Reflection *refl);
extern double get_temp2(const Reflection *refl);
extern double get_esd_intensity(const Reflection *refl);
extern double get_phase(const Reflection *refl, int *have_phase);
/* Set */
extern void copy_data(Reflection *to, const Reflection *from);
extern void set_detector_pos(Reflection *refl, double exerr,
double fs, double ss);
extern void set_partial(Reflection *refl, double r1, double r2, double p,
double clamp_low, double clamp_high);
extern void set_partiality(Reflection *refl, double p);
extern void set_lorentz(Reflection *refl, double L);
extern void set_intensity(Reflection *refl, double intensity);
extern void set_scalable(Reflection *refl, int scalable);
extern void set_refinable(Reflection *refl, int refinable);
extern void set_redundancy(Reflection *refl, int red);
extern void set_temp1(Reflection *refl, double temp);
extern void set_temp2(Reflection *refl, double temp);
extern void set_esd_intensity(Reflection *refl, double esd);
extern void set_phase(Reflection *refl, double phase);
extern void set_symmetric_indices(Reflection *refl,
signed int hs, signed int ks, signed int ls);
/* Insertion */
extern Reflection *add_refl(RefList *list,
signed int h, signed int k, signed int l);
extern void add_refl_to_list(Reflection *refl, RefList *list);
/* Iteration */
extern Reflection *first_refl(RefList *list, RefListIterator **piter);
extern Reflection *next_refl(Reflection *refl, RefListIterator *iter);
/* Misc */
extern int num_reflections(RefList *list);
extern int tree_depth(RefList *list);
extern void lock_reflection(Reflection *refl);
extern void unlock_reflection(Reflection *refl);
#endif /* REFLIST_H */
|
