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
|
/*
* ewald.c
*
* Calculate q-vector arrays
*
* (c) 2007-2009 Thomas White <thomas.white@desy.de>
*
* pattern_sim - Simulate diffraction patterns from small crystals
*
*/
#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include "image.h"
#include "utils.h"
#include "cell.h"
#include "ewald.h"
static struct threevec quat_rot(struct threevec q, struct quaternion z)
{
struct threevec res;
double t01, t02, t03, t11, t12, t13, t22, t23, t33;
t01 = z.w*z.x;
t02 = z.w*z.y;
t03 = z.w*z.z;
t11 = z.x*z.x;
t12 = z.x*z.y;
t13 = z.x*z.z;
t22 = z.y*z.y;
t23 = z.y*z.z;
t33 = z.z*z.z;
res.u = (1.0 - 2.0 * (t22 + t33)) * q.u
+ (2.0 * (t12 + t03)) * q.v
+ (2.0 * (t13 - t02)) * q.w;
res.v = (2.0 * (t12 - t03)) * q.u
+ (1.0 - 2.0 * (t11 + t33)) * q.v
+ (2.0 * (t01 + t23)) * q.w;
res.w = (2.0 * (t02 + t13)) * q.u
+ (2.0 * (t23 - t01)) * q.v
+ (1.0 - 2.0 * (t11 + t22)) * q.w;
return res;
}
void get_ewald(struct image *image)
{
int x, y;
double k; /* Wavenumber */
k = 1/image->lambda;
image->qvecs = malloc(image->width * image->height
* sizeof(struct threevec));
image->twotheta = malloc(image->width * image->height
* sizeof(double));
for ( x=0; x<image->width; x++ ) {
for ( y=0; y<image->height; y++ ) {
double rx, ry, r;
double twothetax, twothetay, twotheta;
double qx, qy, qz;
struct threevec q;
/* Calculate q vectors for Ewald sphere */
rx = ((double)x - image->x_centre) / image->resolution;
ry = ((double)y - image->y_centre) / image->resolution;
r = sqrt(pow(rx, 2.0) + pow(ry, 2.0));
twothetax = atan2(rx, image->camera_len);
twothetay = atan2(ry, image->camera_len);
twotheta = atan2(r, image->camera_len);
qx = k * sin(twothetax);
qy = k * sin(twothetay);
qz = k - k * cos(twotheta);
q.u = qx; q.v = qy; q.w = qz;
image->qvecs[x + image->width*y] = quat_rot(q,
image->orientation);
image->qvecs[x + image->width*y].u = qx;
image->qvecs[x + image->width*y].v = qy;
image->qvecs[x + image->width*y].w = qz;
image->twotheta[x + image->width*y] = twotheta;
}
}
}
|
