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
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
|
/*
* get_hkl.c
*
* Small program to write out a list of h,k,l,I values given a structure
*
* (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]\n\n", s);
printf(
"Write idealised intensity lists.\n"
"\n"
" -h, --help Display this help message.\n"
"\n"
" -t, --template=<filename> Only include reflections mentioned in file.\n"
" --poisson Simulate Poisson samples.\n"
" --twin Generate twinned data.\n"
" -o, --output=<filename> Output filename (default: stdout).\n"
" --zone-axis Generate hk0 intensities only (and add\n"
" Synth2D-style header.\n"
" -i, --intensities=<file> Read intensities from file instead of\n"
" calculating them from scratch. You might use\n"
" this if you need to apply noise or twinning.\n"
" -p, --pdb=<file> PDB file from which to get the structure.\n"
);
}
static int template_reflections(const char *filename, unsigned int *counts)
{
char *rval;
FILE *fh;
fh = fopen(filename, "r");
if ( fh == NULL ) {
return 1;
}
do {
char line[1024];
int r;
signed int h, k, l;
rval = fgets(line, 1023, fh);
r = sscanf(line, "%i %i %i", &h, &k, &l);
if ( r != 3 ) continue;
set_count(counts, h, k, l, 1);
} while ( rval != NULL );
fclose(fh);
return 0;
}
/* Apply Poisson noise to all reflections */
static void noisify_reflections(double *ref)
{
signed int h, k, l;
for ( h=-INDMAX; h<INDMAX; h++ ) {
for ( k=-INDMAX; k<INDMAX; k++ ) {
for ( l=-INDMAX; l<INDMAX; l++ ) {
double val;
int c;
val = lookup_intensity(ref, h, k, l);
c = poisson_noise(val);
set_intensity(ref, h, k, l, c);
}
}
progress_bar(h+INDMAX, 2*INDMAX, "Simulating noise");
}
}
int main(int argc, char *argv[])
{
int c;
double *ideal_ref;
double *phases;
struct molecule *mol;
char *template = NULL;
int config_noisify = 0;
int config_twin = 0;
int config_za = 0;
char *output = NULL;
unsigned int *counts;
unsigned int *cts;
char *input = NULL;
signed int h, k, l;
char *filename = NULL;
/* Long options */
const struct option longopts[] = {
{"help", 0, NULL, 'h'},
{"template", 1, NULL, 't'},
{"poisson", 0, &config_noisify, 1},
{"output", 1, NULL, 'o'},
{"twin", 0, &config_twin, 1},
{"zone-axis", 0, &config_za, 1},
{"intensities", 1, NULL, 'i'},
{"pdb", 1, NULL, 'p'},
{0, 0, NULL, 0}
};
/* Short options */
while ((c = getopt_long(argc, argv, "ht:o:i:p:", longopts, NULL)) != -1) {
switch (c) {
case 'h' : {
show_help(argv[0]);
return 0;
}
case 't' : {
template = strdup(optarg);
break;
}
case 'o' : {
output = strdup(optarg);
break;
}
case 'i' : {
input = strdup(optarg);
break;
}
case 'p' : {
filename = strdup(optarg);
break;
}
case 0 : {
break;
}
default : {
return 1;
}
}
}
if ( filename == NULL ) {
filename = strdup("molecule.pdb");
}
mol = load_molecule(filename);
cts = new_list_count();
phases = new_list_intensity(); /* "intensity" type used for phases */
if ( input == NULL ) {
ideal_ref = get_reflections(mol, eV_to_J(1790.0), 1/(0.05e-9),
cts, phases);
} else {
ideal_ref = read_reflections(input, cts, phases);
free(input);
}
counts = new_list_count();
if ( template != NULL ) {
if ( template_reflections(template, counts) != 0 ) {
ERROR("Failed to template reflections.\n");
return 1;
}
} else {
/* No template? Then only mark reflections which were
* calculated. */
for ( h=-INDMAX; h<=INDMAX; h++ ) {
for ( k=-INDMAX; k<=INDMAX; k++ ) {
for ( l=-INDMAX; l<=INDMAX; l++ ) {
unsigned int c;
c = lookup_count(cts, h, k, l);
set_count(counts, h, k, l, c);
}
}
}
}
if ( config_noisify ) noisify_reflections(ideal_ref);
if ( config_twin ) {
for ( h=-INDMAX; h<=INDMAX; h++ ) {
for ( k=-INDMAX; k<=INDMAX; k++ ) {
for ( l=-INDMAX; l<=INDMAX; l++ ) {
double a, b, c, d;
double t;
if ( abs(h+k) > INDMAX ) {
set_intensity(ideal_ref, h, k, l, 0.0);
continue;
}
a = lookup_intensity(ideal_ref, h, k, l);
b = lookup_intensity(ideal_ref, k, h, -l);
c = lookup_intensity(ideal_ref, -(h+k), k, -l);
d = lookup_intensity(ideal_ref, -(h+k), h, l);
t = (a+b+c+d)/4.0;
set_intensity(ideal_ref, h, k, l, t);
set_intensity(ideal_ref, k, h, -l, t);
set_intensity(ideal_ref, -(h+k), h, l, t);
set_intensity(ideal_ref, -(h+k), k, -l, t);
}
}
}
}
write_reflections(output, counts, ideal_ref, phases,
config_za, mol->cell, 1);
return 0;
}
|
