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authorThomas White <taw@physics.org>2010-08-26 16:58:41 +0200
committerThomas White <taw@physics.org>2012-02-22 15:26:56 +0100
commit3da08caf3d5a0611b1e310e78ddeabf724d264c7 (patch)
tree9cc9ba02a41a8a56ff8ea393e3a077d2da9cf20f
parent554a74fc0214c3fe4cc042526bad858ee730fc8c (diff)
scripts/create-mtz: Configure PDB name
-rwxr-xr-xscripts/create-mtz4
1 files changed, 3 insertions, 1 deletions
diff --git a/scripts/create-mtz b/scripts/create-mtz
index 366125f4..c8852515 100755
--- a/scripts/create-mtz
+++ b/scripts/create-mtz
@@ -2,6 +2,8 @@
OUTFILE=`echo $1 | sed -e 's/\.hkl$/.mtz/'`
TMPFILE=`echo $1 | sed -e 's/\.hkl$/.temp.mtz/'`
+PDB=../1JB0.pdb
+
echo " Input: $1"
echo "Output: $OUTFILE"
if [ -e $TMPFILE -o -e $OUTFILE ]; then
@@ -39,7 +41,7 @@ if [ $? -ne 0 ]; then echo "Failed."; exit; fi
# Get the unit cell contents
echo "Running 'rwcontents'..."
-rwcontents XYZIN ../../1JB0.pdb >> out.html << EOF
+rwcontents XYZIN $PDB >> out.html << EOF
NHOH 2.3 lowt
EOF