source: tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at@ 97dff0

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    This program is free software: you can redistribute it and/or modify
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#
### dimethyl_bromomalonate - order 3

AT_SETUP([Fragmentations - dimethyl_bromomalonate order 3])
AT_KEYWORDS([fragmentation non-convex-envelope])
AT_XFAIL_IF([/bin/true])

MOL=dimethyl_bromomalonate
DISTANCE="2."
FILENAME="BondFragment"

FragNo=30

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 --select-molecules-atoms -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