Closed hechth closed 1 year ago
filename=$1
sed -E "s,[[:space:]]+, ,g" $filename > $filename.tmp
grep -rl 'IONMODE' . | xargs sed '/IONMODE/d' $filename.tmp > $filename.tmp1 grep -rl 'CHARGE' . | xargs sed '/CHARGE/d' $filename.tmp1 > $filename.tmp2 grep -rl 'COMPOUND_NAME' . | xargs sed 's/COMPOUND_NAME/NAME/g' $filename.tmp2 > $filename.tmp3
mv $filename.tmp3 $filename rm -f $filename.tmp1 $filename.tmp2 $filename.tmp3 $filename.tmp
The format either after converting to RIKEN should be readable by MS-Lima or we implement another option which is based on RIKEN but then makes additional changes.