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authorThomas White <taw@physics.org>2010-06-29 15:42:41 +0200
committerThomas White <taw@physics.org>2012-02-22 15:26:51 +0100
commitc12fd8e9a527892d5a85d89ff0b7ae8085611a63 (patch)
treed1ed1e0e676911d0b81de9729c7f9bbf61cfc159
parent5e049788c7e2e8177ecbf4eb64f65f314dce783b (diff)
Introduce scripts/create-mtz for importing data into CCP4
-rwxr-xr-xscripts/create-mtz16
1 files changed, 16 insertions, 0 deletions
diff --git a/scripts/create-mtz b/scripts/create-mtz
new file mode 100755
index 00000000..6d38f704
--- /dev/null
+++ b/scripts/create-mtz
@@ -0,0 +1,16 @@
+#!/bin/sh
+
+f2mtz HKLIN $1 HKLOUT $1.mtz << EOF
+
+TITLE Reflections from CrystFEL
+NAME PROJECT wibble CRYSTAL wibble DATASET wibble
+
+CELL 281 281 165.2 90 90 120
+SYMM P63
+
+SKIP 2
+LABOUT H K L I SIGMA
+CTYPE H H H J Q
+FORMAT '(F3.0, 1X, F3.0, 1X, F3.0, 1X, F10.2, 3X, F10.2, 1X, F11.2)'
+
+EOF