source: tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at@ 39a07a

#
#    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/>.
#
### heptan

AT_SETUP([Joining - heptan])
AT_KEYWORDS([fragmentation joining])

MOL=heptan
NoFragments=22
MaxOrder=4
digits=2

# copy initial files
AT_CHECK([/bin/cp -rf ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/pre/* .], 0)
AT_CHECK([chmod u+w BondFragment??], 0)

# join fragments
AT_CHECK([joiner ./ pcp], 0, [stdout], [stderr])
# check energy and forces in each fragment
i=0;
while [ $i -lt $NoFragments] ; do
        path=BondFragment`printf %0${digits}d $i`
        for file in energyfragment.all forcefragment.all; do
                AT_CHECK([diff $path/pcp.$file ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/$path/pcp.$file], 0, [ignore], [ignore])
        done
        let i=$i+1
done

# check summed energy and forces
for file in energyfragment.all forcefragment.all; do
        AT_CHECK([diff pcp.$file ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/pcp.$file], 0, [ignore], [ignore])
done

# check energy and forces per order
i=1
while [ $i -le $MaxOrder ]; do
        for file in energy.all forces.all; do
                filename=pcp.Order${i}.$file
                AT_CHECK([diff $filename ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/$filename], 0, [ignore], [ignore])
        done
        let i=$i+1
done

AT_CLEANUP