#
#    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
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
#
#    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
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
### 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 --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