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
|
/*
* crystal.h
*
* A class representing a single crystal
*
* Copyright © 2013-2021 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
*
* Authors:
* 2013-2020 Thomas White <taw@physics.org>
* 2016 Valerio Mariani
*
* 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 CRYSTAL_H
#define CRYSTAL_H
#include "cell.h"
/**
* \file crystal.h
* Data structure representing a crystal
*/
/**
* This data structure is opaque. You must use the available accessor functions
* to read and write its contents.
**/
typedef struct _crystal Crystal;
#include "reflist.h"
#ifdef __cplusplus
extern "C" {
#endif
extern Crystal *crystal_new(void);
extern Crystal *crystal_copy(const Crystal *cryst);
extern Crystal *crystal_copy_deep(const Crystal *cryst);
extern void crystal_free(Crystal *cryst);
extern UnitCell *crystal_get_cell(Crystal *cryst);
extern const UnitCell *crystal_get_cell_const(const Crystal *cryst);
extern double crystal_get_profile_radius(const Crystal *cryst);
extern RefList *crystal_get_reflections(Crystal *cryst);
extern double crystal_get_resolution_limit(Crystal *cryst);
extern long long int crystal_get_num_saturated_reflections(Crystal *cryst);
extern long long int crystal_get_num_implausible_reflections(Crystal *cryst);
extern int crystal_get_user_flag(Crystal *cryst);
extern double crystal_get_osf(Crystal *cryst);
extern double crystal_get_Bfac(Crystal *cryst);
extern struct image *crystal_get_image(Crystal *cryst);
extern const struct image *crystal_get_image_const(const Crystal *cryst);
extern double crystal_get_mosaicity(Crystal *cryst);
extern const char *crystal_get_notes(Crystal *cryst);
extern void crystal_get_det_shift(Crystal *cryst,
double *shift_x, double* shift_y);
extern void crystal_set_cell(Crystal *cryst, UnitCell *cell);
extern void crystal_set_profile_radius(Crystal *cryst, double r);
extern void crystal_set_reflections(Crystal *cryst, RefList *reflist);
extern void crystal_set_resolution_limit(Crystal *cryst, double res);
extern void crystal_set_num_saturated_reflections(Crystal *cryst,
long long int n);
extern void crystal_set_num_implausible_reflections(Crystal *cryst,
long long int n);
extern void crystal_set_user_flag(Crystal *cryst, int flag);
extern void crystal_set_osf(Crystal *cryst, double osf);
extern void crystal_set_Bfac(Crystal *cryst, double B);
extern void crystal_set_image(Crystal *cryst, struct image *image);
extern void crystal_set_mosaicity(Crystal *cryst, double m);
extern void crystal_set_notes(Crystal *cryst, const char *notes);
extern void crystal_set_det_shift(Crystal *cryst,
double shift_x, double shift_y);
extern void crystal_add_notes(Crystal *cryst, const char *notes_add);
#ifdef __cplusplus
}
#endif
#endif /* CRYSTAL_H */
|
