diff options
| -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 |