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
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
|
/*
* alter_stream.c
*
* Do transformations on a stream
*
* (c) 2006-2011 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 <assert.h>
#include "../src/utils.h"
#include "../src/stream.h"
#include "../src/cell.h"
#include "../src/image.h"
#include "../src/beam-parameters.h"
#include "../src/geometry.h"
#include "../src/peaks.h"
static void mess_up_cell(UnitCell *cell)
{
double ax, ay, az;
double bx, by, bz;
double cx, cy, cz;
/* Cell noise in percent */
const double cnoise = 0.5;
//STATUS("Real:\n");
//cell_print(cell);
cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
ax = gaussian_noise(ax, cnoise*fabs(ax)/100.0);
ay = gaussian_noise(ay, cnoise*fabs(ay)/100.0);
az = gaussian_noise(az, cnoise*fabs(az)/100.0);
bx = gaussian_noise(bx, cnoise*fabs(bx)/100.0);
by = gaussian_noise(by, cnoise*fabs(by)/100.0);
bz = gaussian_noise(bz, cnoise*fabs(bz)/100.0);
cx = gaussian_noise(cx, cnoise*fabs(cx)/100.0);
cy = gaussian_noise(cy, cnoise*fabs(cy)/100.0);
cz = gaussian_noise(cz, cnoise*fabs(cz)/100.0);
cell_set_reciprocal(cell, ax, ay, az, bx, by, bz, cx, cy, cz);
//STATUS("Changed:\n");
//cell_print(cell);
}
static void show_help(const char *s)
{
printf("Syntax: %s [options]\n\n", s);
printf(
"Alter a stream.\n"
"\n"
" -h, --help Display this help message.\n"
"\n"
"You need to provide the following basic options:\n"
" -i, --input=<file> Read reflections from <file>.\n"
" -o, --output=<file> Write partials in stream format to <file>.\n"
);
}
int main(int argc, char *argv[])
{
int c;
char *input_file = NULL;
char *output_file = NULL;
struct image image;
struct detector *det = NULL;
struct beam_params *beam = NULL;
char *beamfile = NULL;
char *geomfile = NULL;
FILE *ifh;
FILE *ofh;
int v;
/* Long options */
const struct option longopts[] = {
{"help", 0, NULL, 'h'},
{"output", 1, NULL, 'o'},
{"input", 1, NULL, 'i'},
{"beam", 1, NULL, 'b'},
{"geometry", 1, NULL, 'g'},
{0, 0, NULL, 0}
};
/* Short options */
while ((c = getopt_long(argc, argv, "hi:o:b:g:",
longopts, NULL)) != -1) {
switch (c) {
case 'h' :
show_help(argv[0]);
return 0;
case 'o' :
output_file = strdup(optarg);
break;
case 'i' :
input_file = strdup(optarg);
break;
case 'b' :
beamfile = strdup(optarg);
break;
case 'g' :
geomfile = strdup(optarg);
break;
case 0 :
break;
default :
return 1;
}
}
if ( input_file == NULL ) {
ERROR("You must pgive a filename for the output.\n");
return 1;
}
ifh = fopen(input_file, "r");
if ( ifh == NULL ) {
ERROR("Couldn't open input file '%s'\n", input_file);
return 1;
}
free(input_file);
if ( output_file == NULL ) {
ERROR("You must pgive a filename for the output.\n");
return 1;
}
ofh = fopen(output_file, "w");
if ( ofh == NULL ) {
ERROR("Couldn't open output file '%s'\n", output_file);
return 1;
}
free(output_file);
/* Load beam */
if ( beamfile == NULL ) {
ERROR("You need to provide a beam parameters file.\n");
return 1;
}
beam = get_beam_parameters(beamfile);
if ( beam == NULL ) {
ERROR("Failed to load beam parameters from '%s'\n", beamfile);
return 1;
}
free(beamfile);
/* Load geometry */
if ( geomfile == NULL ) {
ERROR("You need to give a geometry file.\n");
return 1;
}
det = get_detector_geometry(geomfile);
if ( det == NULL ) {
ERROR("Failed to read geometry from '%s'\n", geomfile);
return 1;
}
free(geomfile);
write_stream_header(ofh, argc, argv);
image.det = det;
image.width = det->max_fs;
image.height = det->max_ss;
image.lambda = 0.0;
image.div = beam->divergence;
image.bw = beam->bandwidth;
image.profile_radius = 0.0001e9;
image.i0_available = 0;
do {
image.indexed_cell = NULL;
v = read_chunk(ifh, &image);
if ( (v == 0) && (image.indexed_cell != NULL) ) {
mess_up_cell(image.indexed_cell);
image.reflections = find_intersections(&image,
image.indexed_cell);
write_chunk(ofh, &image, NULL, STREAM_INTEGRATED);
}
} while ( v == 0 );
fclose(ofh);
fclose(ifh);
return 0;
}
|