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 fragment-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/FragmentationAutomation/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 --dry-run -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 --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0, [stdout], [stderr])
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27 | AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragmentation-automation.py >session-fragmentation-fragmentation-automation_new.py], 0, [ignore], [ignore])
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28 | AT_CHECK([../../molecuilderguitest session-fragmentation-fragmentation-automation_new.py], 5, [stdout], [stderr])
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29 |
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30 | AT_CLEANUP
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31 |
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32 | AT_SETUP([Fragmentation Automation - Fragmentation fails, more Actions still in queue])
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33 | AT_KEYWORDS([fragmentation automation fragment-molecule fragment-automation])
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34 |
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35 | file=test.conf
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36 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentationAutomation/pre/test.conf $file], 0)
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37 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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38 | AT_CHECK([../../molecuilder --dry-run -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 --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0, [stdout], [stderr])
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39 | AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragmentation-automation.py >session-fragmentation-fragmentation-automation_new.py], 0, [ignore], [ignore])
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40 | AT_CHECK([../../molecuilderguitest session-fragmentation-fragmentation-automation_new.py], 5, [stdout], [stderr])
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41 |
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42 | AT_CLEANUP
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