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
|
/*
* statistics.c
*
* Structure-factor statistics
*
* (c) 2006-2010 Thomas White <taw@physics.org>
*
* Part of CrystFEL - crystallography with a FEL
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <math.h>
#include <stdlib.h>
#include "statistics.h"
#include "utils.h"
double stat_scale_intensity(const double *ref1, const unsigned int *c1,
const double *ref2, const unsigned int *c2)
{
double top = 0.0;
double bot = 0.0;
int i;
/* Start from i=1 -> skip central beam */
for ( i=1; i<LIST_SIZE; i++ ) {
if ( c1[i] && c2[i] ) {
double i1, i2;
i1 = ref1[i] / (double)c1[i];
i2 = ref2[i] / (double)c2[i];
top += i1 * i2;
bot += i2 * i2;
} /* else reflection not common so don't worry about it */
}
return top/bot;
}
double stat_r2(const double *ref1, const unsigned int *c1,
const double *ref2, const unsigned int *c2, double *scalep)
{
double top = 0.0;
double bot = 0.0;
double scale;
int i;
scale = stat_scale_intensity(ref1, c1, ref2, c2);
*scalep = scale;
/* Start from i=1 -> skip central beam */
for ( i=1; i<LIST_SIZE; i++ ) {
if ( c1[i] && c2[i] ) {
double i1, i2;
i1 = ref1[i] / (scale*(double)c1[i]);
i2 = ref2[i] / (double)c2[i];
top += pow(fabs(i1 - i2), 2.0);
bot += pow(i1, 2.0);
} /* else reflection not measured so don't worry about it */
}
return sqrt(top/bot);
}
|
