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| author | Thomas White <taw@physics.org> | 2010-08-26 16:58:41 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:26:56 +0100 |
| commit | 3da08caf3d5a0611b1e310e78ddeabf724d264c7 (patch) | |
| tree | 9cc9ba02a41a8a56ff8ea393e3a077d2da9cf20f | |
| parent | 554a74fc0214c3fe4cc042526bad858ee730fc8c (diff) | |
scripts/create-mtz: Configure PDB name
| -rwxr-xr-x | scripts/create-mtz | 4 |
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 |