source: tests/regression/Fragmentation/EvaluateStability/testsuite-fragmentation-evaluate-stability.at@ 91c409

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2021 Frederik Heber
#
#    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/>.
#
### evaluate the stability of a selected molecule

AT_SETUP([Fragmentation - evaluate stability of molecule])
AT_KEYWORDS([fragmentation evaluate-stability molecule])

# In order to re-create this homology file one first needs to load an H2.data, MD for 20 steps (default values)
# Then load C3H8.data (at step 0), MD for 20 steps. Finally, save the homology file.

homologyfile=homology-6-31G.dat
file=C3H8.data
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/EvaluateStability/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file --select-all-atoms --correct-bonddegree --select-all-molecules --parse-homologies ${abs_top_srcdir}/tests/regression/Fragmentation/EvaluateStability/pre/$homologyfile --evaluate-stability BondFragment_Stability.csv], 0, [ignore], [ignore])
AT_CHECK([diff BondFragment_Stability.csv ${abs_top_srcdir}/tests/regression/Fragmentation/EvaluateStability/post/BondFragment_Stability.csv], 0, [ignore], [ignore])


AT_CLEANUP