From 74df84c2471747437e6703d46d67ced28d9d90c9 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Fri, 23 Apr 2021 11:38:29 +0200
Subject: Improve documentation about reflection data export

---
 scripts/create-mtz    | 47 +++++++--------------------------------
 scripts/create-xscale | 61 ++++++++++-----------------------------------------
 2 files changed, 19 insertions(+), 89 deletions(-)

(limited to 'scripts')

diff --git a/scripts/create-mtz b/scripts/create-mtz
index add9f093..4f10f88f 100755
--- a/scripts/create-mtz
+++ b/scripts/create-mtz
@@ -1,42 +1,11 @@
 #!/bin/sh
 
-# When you've edited the relevant parameters, delete this comment and the following two lines
-echo "You need to edit this script first, to set the space group and cell parameters."
+echo -------------------------------------------------------------
+echo
+echo In this CrystFEL version, MTZ export is now done via get_hkl:
+echo get_hkl -i file.hkl -p my.cell -o out.mtz --output-format=mtz
+echo
+echo Alternatively, use the Export Data function of the CrystFEL GUI
+echo
+echo -------------------------------------------------------------
 exit 1
-
-OUTFILE=`echo $1 | sed -e 's/\.hkl$/.mtz/'`
-
-echo " Input: $1"
-echo "Output: $OUTFILE"
-if [ -e $OUTFILE ]; then
-	echo "   The output file already exists:"
-	echo "   " $OUTFILE
-	echo "   To confirm that you want to continue, which will DESTROY the"
-	echo "   current contents of this file, type 'y' and press enter."
-	read conf
-	if [ $conf != y ]; then
-		echo "Not confirmed."
-		exit 1
-	else
-		echo "Proceeding"
-	fi
-fi
-
-sed -n '/End\ of\ reflections/q;p' $1 > create-mtz.temp.hkl
-
-echo "Running 'f2mtz'..."
-f2mtz HKLIN create-mtz.temp.hkl HKLOUT $OUTFILE > out.html << EOF
-TITLE Reflections from CrystFEL
-NAME PROJECT wibble CRYSTAL wibble DATASET wibble
-CELL 100 100 100  90  90 90
-SYMM P1
-SKIP 3
-LABOUT H K L IMEAN SIGIMEAN
-CTYPE  H H H J     Q
-FORMAT '(3(F4.0,1X),F10.2,10X,F10.2)'
-EOF
-
-if [ $? -ne 0 ]; then echo "Failed."; exit; fi
-
-rm -f create-mtz.temp.hkl
-echo "Done."
diff --git a/scripts/create-xscale b/scripts/create-xscale
index 6d9def4a..b0e8aef1 100755
--- a/scripts/create-xscale
+++ b/scripts/create-xscale
@@ -1,50 +1,11 @@
-#!/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);
+#!/bin/sh
+
+echo -------------------------------------------------------------
+echo
+echo In this CrystFEL version, XDS export is now done via get_hkl:
+echo get_hkl -i file.hkl -p my.cell -o out.hkl --output-format=xds
+echo
+echo Alternatively, use the Export Data function of the CrystFEL GUI
+echo
+echo -------------------------------------------------------------
+exit 1
-- 
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