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-rwxr-xr-xscripts/mtz2hkl33
1 files changed, 31 insertions, 2 deletions
diff --git a/scripts/mtz2hkl b/scripts/mtz2hkl
index 507f75c8..56a5fce1 100755
--- a/scripts/mtz2hkl
+++ b/scripts/mtz2hkl
@@ -1,8 +1,37 @@
#!/bin/sh
-mtz2various hklin $1 hklout $2 <<EOF
+mtz2various hklin $1 hklout $2.temp <<EOF
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"
+perl < $2.temp > $2 << WIBBLE
+use strict;
+
+my \$line;
+open(FILE, "$2.temp");
+
+printf(" h k l I phase sigma(I) nmeas\n");
+
+while ( \$line = <FILE> ) {
+
+ if ( \$line =~ /^\s*([\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("%4i %4i %4i %10.2f %s %10.2f %7i\n",
+ \$h, \$k, \$l, \$intensity, " -", \$sigi, 1);
+
+ } else {
+ printf(STDERR "Couldn't understand line '%s'\n", \$line);
+ }
+
+}
+close(FILE);
+printf("End of reflections\n");
+WIBBLE
+exit