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  • tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at

    r6253ed r2a0eb0  
    4848AT_CHECK([chmod u+w $file], 0)
    4949
    50 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])
     50AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 3 --distance $DISTANCE  --output-types mpqc pcp xyz], 0, [stdout], [stderr])
    5151AT_CHECK([ls ${FILENAME}*.conf | wc -l | grep $FragNo], 0, [ignore], [ignore])
    5252AT_CHECK([ls ${FILENAME}*.xyz | wc -l | grep $FragNo], 0, [ignore], [ignore])
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