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#!/usr/bin/perl -w
use strict;
# When you've edited the relevant parameters, delete this comment and the
# following two lines
printf("You need to edit this script first, to set the space group and ".
"cell parameters.\n");
exit(1);
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\.\-]+)\s+([\-]+)\s+([0-9\.\-]+)/ ) {
my $h = $1;
my $k = $2;
my $l = $3;
my $int = $4;
my $sig = $6; # Yes, it's meant to be $6 not $5 ($5 is phase)
printf("%6i %6i %5i %9.2f %9.2f\n", $h, $k, $l, $int, $sig);
} else {
printf(STDERR "Unrecognised: '%s'\n", $line);
}
}
printf("!END_OF_DATA");
close(FH);
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