| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2013 University of Bonn
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| 4 | # Copyright (C) 2013 Frederik Heber
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| 5 | #
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| 6 | # This program is free software: you can redistribute it and/or modify
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| 7 | # it under the terms of the GNU General Public License as published by
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| 8 | # the Free Software Foundation, either version 3 of the License, or
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| 9 | # (at your option) any later version.
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| 10 | #
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| 11 | # This program is distributed in the hope that it will be useful,
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| 12 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 13 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 14 | # GNU General Public License for more details.
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| 15 | #
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| 16 | # You should have received a copy of the GNU General Public License
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| 17 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 18 | #
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| 19 | ### store a saturated fragment of a molecule
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| 20 |
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| 21 | AT_SETUP([Fragmentation - Store saturated fragment])
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| 22 | AT_KEYWORDS([fragmentation store-saturated-fragment])
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| 23 | AT_XFAIL_IF([/bin/false])
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| 24 |
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| 25 | file=BondFragment0.xyz
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| 26 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/StoreSaturatedFragment/pre/C6-0.Sheet.Aligned.xyz C6-0.Sheet.Aligned.xyz], 0)
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| 27 | length="10.5"
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| 28 | AT_CHECK([../../molecuilder --dry-run -i C6-0.Sheet.Aligned.xyz --add-empty-boundary .6,.6,5 --select-all-atoms --create-adjacency --create-shape --shape-type cube --stretch $length,$length,2 --translation 10,10,4 --shape-name testfragment --select-shape-by-name testfragment --clear-atom-selection --select-atoms-inside-volume --store-saturated-fragment BondFragment --DoSaturate 1 --output-types xyz --no-dry-run --store-session session-fragmentation-store-saturated-fragment.py --session-type python], 0, [ignore], [ignore])
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| 29 | AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-store-saturated-fragment.py >session-fragmentation-store-saturated-fragment_new.py], 0, [ignore], [ignore])
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| 30 | AT_CHECK([../../molecuilderguitest session-fragmentation-store-saturated-fragment_new.py], 0, [ignore], [ignore])
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| 31 | #AT_CHECK([diff -I '.*reated by.*' $file ${abs_top_srcdir}/tests/regression/Fragmentation/StoreSaturatedFragment/post/$file], 0, [ignore], [ignore])
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| 32 |
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| 33 | AT_CLEANUP
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