From 0b262aa61f587b69fd46c95841342886580f4946 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@bitwiz.org.uk>
Date: Mon, 30 Jul 2012 20:32:55 -0700
Subject: Update *2hkl scripts, add cif2hkl

---
 Makefile.am     |  4 ++--
 scripts/cif2hkl | 28 ++++++++++++++++++++++++++++
 scripts/hkl2hkl | 13 +++++++++----
 scripts/mtz2hkl |  7 ++++---
 4 files changed, 43 insertions(+), 9 deletions(-)
 create mode 100755 scripts/cif2hkl

diff --git a/Makefile.am b/Makefile.am
index c923a9c7..8ea4752a 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -132,7 +132,7 @@ script_DATA = scripts/check-near-bragg  scripts/random-image \
               scripts/alternate-stream scripts/README scripts/cell-please \
               scripts/check-hkl-completeness.gp scripts/check-hkl-quality.gp \
               scripts/compare-hkl.gp scripts/check-peak-detection \
-              scripts/indexed-filenames scripts/gen-sfs
+              scripts/indexed-filenames scripts/gen-sfs scripts/cif2hkl
 
 EXTRA_DIST += scripts/check-near-bragg  scripts/random-image \
               scripts/wibbletron scripts/create-mtz scripts/mtz2hkl \
@@ -140,7 +140,7 @@ EXTRA_DIST += scripts/check-near-bragg  scripts/random-image \
               scripts/alternate-stream scripts/README scripts/cell-please \
               scripts/check-hkl-completeness.gp scripts/check-hkl-quality.gp \
               scripts/compare-hkl.gp scripts/check-peak-detection \
-              scripts/indexed-filenames scripts/gen-sfs
+              scripts/indexed-filenames scripts/gen-sfs scripts/cif2hkl
 
 
 DISTCHECK_CONFIGURE_FLAGS=--enable-gtk-doc
diff --git a/scripts/cif2hkl b/scripts/cif2hkl
new file mode 100755
index 00000000..8d82726c
--- /dev/null
+++ b/scripts/cif2hkl
@@ -0,0 +1,28 @@
+#!/usr/bin/perl -w
+
+use strict;
+
+my $line;
+
+printf("  h   k   l          I    phase   sigma(I)  counts"
+      ."  fs/px  ss/px\n");
+
+while ( $line = <STDIN> ) {
+
+        if ( $line =~ /([\d\-]+)\s+([\d\-]+)\s+([\d\-]+)\so\s+[\d\.\-]+\s+[\d\.\-]+\s+([\d\.\-]+)\s+([\d\.\-]+)\s+$/ ) {
+
+                my $h = $1;
+                my $k = $2;
+                my $l = $3;
+                my $intensity = $4;
+                my $sigi = $5;
+
+                printf("%3i %3i %3i %10.2f %s %10.2f %7i %6.1f %6.1f\n",
+                       $h, $k, $l, $intensity, "       -", $sigi,
+                       1, 0.0, 0.0);
+
+        }
+
+}
+
+printf("End of reflections\n");
diff --git a/scripts/hkl2hkl b/scripts/hkl2hkl
index 70757d50..a9dfab13 100755
--- a/scripts/hkl2hkl
+++ b/scripts/hkl2hkl
@@ -4,20 +4,25 @@ use strict;
 
 my $line;
 
-printf("  h   k   l          I    phase   sigma(I)  1/d(nm^-1)  counts\n");
+printf("  h   k   l          I    phase   sigma(I)  counts"
+      ."  fs/px  ss/px\n");
 
 while ( $line = <STDIN> ) {
 
-        if ( $line =~ /^\s*([\d\-]+)\s+([\d\-]+)\s+([\d\-]+)\s+([\d\.\-]+)\s+/ ) {
+        if ( $line =~ /([\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("%3i %3i %3i %10.2f %s %10.2f  %10.2f %7i\n",
-                       $h, $k, $l, $intensity, "       -", 0.0, 0.0, 1);
+                printf("%3i %3i %3i %10.2f %s %10.2f %7i %6.1f %6.1f\n",
+                       $h, $k, $l, $intensity, "       -", $sigi,
+                       1, 0.0, 0.0);
 
         }
 
 }
+
+printf("End of reflections\n");
diff --git a/scripts/mtz2hkl b/scripts/mtz2hkl
index e0ea1e3a..507f75c8 100755
--- a/scripts/mtz2hkl
+++ b/scripts/mtz2hkl
@@ -1,7 +1,8 @@
 #!/bin/sh
 
 mtz2various hklin $1 hklout $2 <<EOF
-LABIN H=H K=K L=L FP=FP
-FSQUARED
-OUTPUT USER '(3I4,F9.1)'
+LABIN H=H K=K L=L I=IMEAN SIGI=SIGIMEAN
+OUTPUT USER '(3I4,2F15.1)'
 EOF
+
+echo "Now use hkl2hkl (without modification) to convert $2 to a CrystFEL file"
-- 
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