#
# 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 .
#
#
# 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 .
#
### 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