From f062338ad3177a118e75f72739f90c8df7c38fa4 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Fri, 24 Sep 2010 17:13:49 +0200
Subject: Add scripts/create-xscale

---
 scripts/create-xscale | 40 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 40 insertions(+)
 create mode 100755 scripts/create-xscale

(limited to 'scripts/create-xscale')

diff --git a/scripts/create-xscale b/scripts/create-xscale
new file mode 100755
index 00000000..17dc6280
--- /dev/null
+++ b/scripts/create-xscale
@@ -0,0 +1,40 @@
+#!/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);
-- 
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