#
#    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([Analyzing - heptan])
AT_KEYWORDS([fragmentation analyzing])

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

# copy initial files
AT_CHECK([/bin/cp -rf ${abs_top_srcdir}/tests/Fragmentations/Analyzing/${MOL}/pre/* .], 0)

# analyzing fragments
AT_CHECK([mkdir plots], 0, [ignore], [ignore])
AT_CHECK([../../analyzer ./ pcp plots/], 0, [stdout], [stderr])
AT_CHECK([diff -I '#.*' -r plots/ ${abs_top_srcdir}/tests/Fragmentations/Analyzing/${MOL}/post/plots/], 0, [ignore], [ignore])

AT_CLEANUP