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
|
/*
* geometry.h
*
* Geometry of diffraction
*
* Copyright © 2013-2021 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
* Copyright © 2012 Richard Kirian
*
* Authors:
* 2010-2020 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
#include "reflist.h"
#include "cell.h"
#include "crystal.h"
#include "detgeom.h"
#ifdef __cplusplus
extern "C" {
#endif
/**
* \file geometry.h
* Geometry of diffraction
*
* This contains the prediction and partiality calculation functions.
*/
/**
* A PartialityModel describes a geometrical model which can be used to
* calculate spot partialities and Lorentz correction factors.
**/
typedef enum {
PMODEL_UNITY, /**< Set all partialities and Lorentz factors to 1. */
PMODEL_XSPHERE, /**< Flat sphere model with super-Gaussian spectrum */
PMODEL_OFFSET, /**< Ewald offset model for monochromatic beam */
PMODEL_RANDOM, /**< Randomly assigned partialities */
PMODEL_GGPM /**< Generalised gaussian prediction model */
} 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 */
};
/**
* This structure represents the polarisation of the incident radiation
*/
struct polarisation
{
double fraction; /**< Polarisation fraction (0 to 1) */
double angle; /**< Angle of electron beam, radians, clockwise from
* horizontal when looking along beam */
int disable; /**< If set, don't even correct for the polarisation
* of the diffracted beam (1 - 0.5sin^2(2theta)) */
};
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 struct polarisation parse_polarisation(const char *text);
extern void polarisation_correction(RefList *list, UnitCell *cell,
struct polarisation p);
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 detgeom_panel *p);
extern double y_gradient(int param, Reflection *refl, UnitCell *cell,
struct detgeom_panel *p);
#ifdef __cplusplus
}
#endif
#endif /* GEOMETRY_H */
|
