blob: 5d810f07dfe952651695b8cc62edfd25483d0a32 (
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
40
|
#!/usr/bin/perl -w
use strict;
open(FH, $ARGV[0]);
printf("!FORMAT=XDS_ASCII MERGE=TRUE FRIEDEL'S_LAW=TRUE\n");
printf("!SPACE_GROUP_NUMBER=182\n");
printf("!UNIT_CELL_CONSTANTS= 281.00 281.00 165.00 90.000 90.000 120.000\n");
printf("!NUMBER_OF_ITEMS_IN_EACH_DATA_RECORD=5\n");
printf("!X-RAY_WAVELENGTH= -1.0\n");
printf("!ITEM_H=1\n");
printf("!ITEM_K=2\n");
printf("!ITEM_L=3\n");
printf("!ITEM_IOBS=4\n");
printf("!ITEM_SIGMA(IOBS)=5\n");
printf("!END_OF_HEADER\n");
my $line;
while ( $line = <FH> ) {
chomp($line);
if ( $line =~ /^\s+([0-9]+\-)\s+([0-9]+\-)\s+([0-9]+\-)\s+([0-9\.\-]+)/ ) {
my $h = $1;
my $k = $2;
my $l = $3;
my $int = $4;
my $err = 179.0 * sqrt(abs($int)/179.0);
printf("%6i %6i %5i %9.2f %9.2f\n", $h, $k, $l, $int, $err);
}
}
printf("!END_OF_DATA");
close(FH);
|
