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
130
131
132
133
|
/*
* compare_hkl.c
*
* Compare reflection lists
*
* (c) 2006-2010 Thomas White <taw@physics.org>
*
* Part of CrystFEL - crystallography with a FEL
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdarg.h>
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <unistd.h>
#include <getopt.h>
#include "utils.h"
#include "sfac.h"
#include "reflections.h"
static void show_help(const char *s)
{
printf("Syntax: %s [options] -a <file1.hkl> -b <file2.hkl>\n\n", s);
printf(
"Compare intensity lists.\n"
"\n"
" -h, --help Display this help message.\n"
" -o, --output=<filename> Specify output filename for correction factor.\n"
"\n");
}
int main(int argc, char *argv[])
{
int c;
double *ref1;
double *ref2;
double *out;
UnitCell *cell;
char *outfile = NULL;
char *afile = NULL;
char *bfile = NULL;
signed int h, k, l;
/* Long options */
const struct option longopts[] = {
{"help", 0, NULL, 'h'},
{"output", 1, NULL, 'o'},
{0, 0, NULL, 0}
};
/* Short options */
while ((c = getopt_long(argc, argv, "ho:a:b:", longopts, NULL)) != -1) {
switch (c) {
case 'h' : {
show_help(argv[0]);
return 0;
}
case 'o' : {
outfile = strdup(optarg);
break;
}
case 'a' : {
afile = strdup(optarg);
break;
}
case 'b' : {
bfile = strdup(optarg);
break;
}
case 0 : {
break;
}
default : {
return 1;
}
}
}
if ( outfile == NULL ) {
ERROR("You must specify the output filename with -o\n");
return 1;
}
cell = load_cell_from_pdb("molecule.pdb");
ref1 = read_reflections(afile, NULL);
if ( ref1 == NULL ) {
ERROR("Couldn't open file '%s'\n", afile);
return 1;
}
ref2 = read_reflections(bfile, NULL);
if ( ref2 == NULL ) {
ERROR("Couldn't open file '%s'\n", bfile);
return 1;
}
out = new_list_intensity();
for ( h=-INDMAX; h<INDMAX; h++ ) {
for ( k=-INDMAX; k<INDMAX; k++ ) {
for ( l=-INDMAX; l<INDMAX; l++ ) {
double i1, i2;
i1 = lookup_intensity(ref1, h, k, l);
i2 = lookup_intensity(ref2, h, k, l);
if ( (i1 != 0.0) && (i2 != 0.0) ) {
set_intensity(out, h, k, l, i1/i2);
}
}
}
}
write_reflections(outfile, NULL, out, 1, cell);
return 0;
}
|
