| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### calculate fragment energies with mpqc
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| 19 |
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| 20 | AT_SETUP([Fragmentation Automation - Fragmentation fails correctly])
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| 21 | AT_KEYWORDS([fragmentation automation fragment-molecule fragmentation-automation])
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| 22 |
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| 23 | file=test.conf
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
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| 25 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 26 | AT_CHECK([../../molecuilder \
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| 27 | -i $file \
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| 28 | --subgraph-dissection \
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| 29 | --verbose 1 \
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| 30 | --select-molecule-by-id 0 \
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| 31 | --select-molecules-atoms \
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| 32 | --fragment-molecule BondFragment \
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| 33 | --distance 1.55 \
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| 34 | --order 2 \
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| 35 | --fragment-automation \
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| 36 | --fragment-executable /bin/false],
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| 37 | 5, [stdout], [stderr])
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| 38 |
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| 39 | AT_CLEANUP
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| 40 |
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| 41 | AT_SETUP([Fragmentation Automation - Fragmentation fails, more Actions still in queue])
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| 42 | AT_KEYWORDS([fragmentation automation fragment-molecule fragmentation-automation])
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| 43 |
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| 44 | file=test.conf
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| 45 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
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| 46 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| 47 | AT_CHECK([../../molecuilder \
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| 48 | -i $file \
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| 49 | --subgraph-dissection \
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| 50 | --verbose 1 \
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| 51 | --select-molecule-by-id 0 \
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| 52 | --select-molecules-atoms \
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| 53 | --fragment-molecule BondFragment \
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| 54 | --distance 1.55 \
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| 55 | --order 2 \
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| 56 | --fragment-automation \
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| 57 | --fragment-executable /bin/false \
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| 58 | --analyse-fragment-results \
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| 59 | --fragment-prefix $FILENAME \
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| 60 | --fragment-resultfile ${FILENAME}_results.dat],
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| 61 | 5, [stdout], [stderr])
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| 62 |
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| 63 | AT_CLEANUP
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