source: tests/regression/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at@ 78202b

#
#    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/>.
#
### calculate fragment energies with mpqc

AT_SETUP([Fragmentation Automation - Fragmentation fails correctly])
AT_KEYWORDS([fragmentation automation fragment-molecule fragmentation-automation])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder \
        -i $file \
        --subgraph-dissection \
        --verbose 1 \
        --select-molecule-by-id 0 \
        --select-molecules-atoms \
        --fragment-molecule BondFragment \
        --distance 1.55 \
        --order 2 \
        --fragment-automation \
        --fragment-executable /bin/false], 5, [stdout], [stderr])

AT_CLEANUP

AT_SETUP([Fragmentation Automation - Fragmentation fails, more Actions still in queue])
AT_KEYWORDS([fragmentation automation fragment-molecule fragmentation-automation])

file=test.conf
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
AT_CHECK([../../molecuilder \
        -i $file \
        --subgraph-dissection \
        --verbose 1 \
        --select-molecule-by-id 0 \
        --select-molecules-atoms \
        --fragment-molecule BondFragment \
        --distance 1.55 \
        --order 2 \
        --fragment-automation \
        --fragment-executable /bin/false \
        --analyse-fragment-results \
        --fragment-prefix $FILENAME \
        --fragment-resultfile ${FILENAME}_results.dat], 5, [stdout], [stderr])

AT_CLEANUP