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
|
/*
* geometry.h
*
* Geometry of diffraction
*
* Copyright © 2013-2017 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
* Copyright © 2012 Richard Kirian
*
* Authors:
* 2010-2016 Thomas White <taw@physics.org>
* 2012 Richard Kirian
*
* 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 GEOMETRY_H
#define GEOMETRY_H
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "reflist.h"
#include "cell.h"
#include "crystal.h"
#ifdef __cplusplus
extern "C" {
#endif
/**
* PartialityModel:
* @PMODEL_UNITY : Set all all partialities and Lorentz factors to 1.
* @PMODEL_XSPHERE : Flat sphere model with super-Gaussian spectrum
* @PMODEL_RANDOM : Randomly assigned partialities
*
* A %PartialityModel describes a geometrical model which can be used to
* calculate spot partialities and Lorentz correction factors.
**/
typedef enum {
PMODEL_UNITY,
PMODEL_XSPHERE,
PMODEL_RANDOM,
} PartialityModel;
/* Enumeration of parameters which may want to be refined */
enum gparam {
GPARAM_ASX,
GPARAM_ASY,
GPARAM_ASZ,
GPARAM_BSX,
GPARAM_BSY,
GPARAM_BSZ,
GPARAM_CSX,
GPARAM_CSY,
GPARAM_CSZ,
GPARAM_R,
GPARAM_DIV,
GPARAM_DETX,
GPARAM_DETY,
GPARAM_CLEN,
GPARAM_OSF, /* Linear scale factor */
GPARAM_BFAC, /* D-W scale factor */
GPARAM_ANG1, /* Out of plane rotation angles of crystal */
GPARAM_ANG2,
GPARAM_WAVELENGTH,
GPARAM_EOL /* End of list */
};
extern RefList *predict_to_res(Crystal *cryst, double max_res);
extern void calculate_partialities(Crystal *cryst, PartialityModel pmodel);
extern double r_gradient(UnitCell *cell, int k, Reflection *refl,
struct image *image);
extern void update_predictions(Crystal *cryst);
extern void polarisation_correction(RefList *list, UnitCell *cell,
struct image *image);
extern double sphere_fraction(double rlow, double rhigh, double pr);
extern double gaussian_fraction(double rlow, double rhigh, double pr);
extern double x_gradient(int param, Reflection *refl, UnitCell *cell,
struct panel *p);
extern double y_gradient(int param, Reflection *refl, UnitCell *cell,
struct panel *p);
#ifdef __cplusplus
}
#endif
#endif /* GEOMETRY_H */
|
