### 2-methylcyclohexanone - order 3

AT_SETUP([Fragmentations - 2-methylcyclohexanone order 3])
AT_KEYWORDS([fragmentation non-convex-envelope])

MOL=2-methylcyclohexanone
DISTANCE="2."
FILENAME="BondFragment"

FragNo=26

file=${MOL}.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0)

AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE  --output-types "mpqc pcp xyz"], 0, [stdout], [stderr])
AT_CHECK([ls ${FILENAME}*.conf | wc -l | grep $FragNo], 0, [ignore], [ignore])
AT_CHECK([ls ${FILENAME}*.xyz | wc -l | grep $FragNo], 0, [ignore], [ignore])
AT_CHECK([ls ${FILENAME}*.in | wc -l | grep $FragNo], 0, [ignore], [ignore])

AT_CLEANUP