| 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 | # 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 | ### parsing xyz
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| 20 |
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| 21 |
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| 22 | AT_SETUP([Parser - saving xyz file])
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| 23 | AT_KEYWORDS([parser output xyz])
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| 24 |
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| 25 | AT_CHECK([../../molecuilder --dry-run -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/test.xyz --output-as store.xyz --no-dry-run --store-session session-parser-xyz-save.py --session-type python], 0, [ignore], [ignore])
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| 26 | AT_CHECK([grep -v "Command.*DryRun" session-parser-xyz-save.py >session-parser-xyz-save_new.py], 0, [ignore], [ignore])
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| 27 | AT_CHECK([../../molecuilderguitest session-parser-xyz-save_new.py], 0, [ignore], [ignore])
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| 28 | AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
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| 29 |
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| 30 | AT_CLEANUP
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| 31 |
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| 32 | AT_SETUP([Parser - saving huge coordinates xyz file])
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| 33 | AT_KEYWORDS([parser output xyz])
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| 34 |
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| 35 | AT_CHECK([../../molecuilder --dry-run -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/HugeCoordinates.xyz --output-as store.xyz --no-dry-run --store-session session-parser-xyz-save.py --session-type python], 0, [ignore], [ignore])
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| 36 | AT_CHECK([grep -v "Command.*DryRun" session-parser-xyz-save.py >session-parser-xyz-save_new.py], 0, [ignore], [ignore])
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| 37 | AT_CHECK([../../molecuilderguitest session-parser-xyz-save_new.py], 0, [ignore], [ignore])
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| 38 | AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/HugeCoordinates.xyz], 0, [ignore], [ignore])
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| 39 |
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| 40 | AT_CLEANUP
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