blob: e1c98251fd09fe1c446939cc7240ee1f962b5414 (
plain)
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
|
#!/bin/sh
mtz2various hklin $1 hklout $2.temp <<EOF
LABIN H=H K=K L=L I=IMEAN SIGI=SIGIMEAN
OUTPUT USER '(3I4,2F15.1)'
EOF
perl < $2.temp > $2 << WIBBLE
use strict;
my \$line;
open(FILE, "$2.temp");
printf("CrystFEL reflection list version 2.0\n");
printf("Symmetry: 1\n");
printf(" h k l I phase sigma(I) nmeas\n");
while ( \$line = <FILE> ) {
if ( \$line =~ /^\s*([\d\-]+)\s+([\d\-]+)\s+([\d\-]+)\s+([\d\-\.]+)\s+([\d\-\.]+)/ ) {
my \$h = \$1;
my \$k = \$2;
my \$l = \$3;
my \$intensity = \$4;
my \$sigi = \$5;
printf("%4i %4i %4i %10.2f %s %10.2f %7i\n",
\$h, \$k, \$l, \$intensity, " -", \$sigi, 1);
} else {
printf(STDERR "Couldn't understand line '%s'\n", \$line);
}
}
close(FILE);
printf("End of reflections\n");
WIBBLE
exit
|
