source: tests/Tesselations/Convex/neohexane/testsuite-neohexane.at@ 1ca493a

#
#    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/>.
#
### neohexane

AT_SETUP([Convex Tesselations - neohexane])
AT_KEYWORDS([tesselation convex-envelope trianglematcher])

mol=neohexane

file=${mol}.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0)

for RADIUS in  2.5 5 25; do
        output=ConvexEnvelope-${mol}-${RADIUS}.dat
        AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --verbose 1 --convex-envelope ${RADIUS} --convex-file $output --nonconvex-file non_$output], 0, [stdout], [stderr])
        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/Convex/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
        AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
        AT_CHECK([../../trianglematcher reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
done

AT_CLEANUP