| 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 | ### parsing pdb
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| 19 |
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| 20 | AT_SETUP([Parser - loading various pdb files])
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| 21 | AT_KEYWORDS([parser load pdb])
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| 22 |
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| 23 | # testosterone.pdb
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| 24 | file=testosterone.pdb
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| 25 | AT_CHECK([../../molecuilder --dry-run -i $file -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/$file --no-dry-run --store-session session-parser-pdb-load-various.py --session-type python], 0, [ignore], [ignore])
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| 26 | AT_CHECK([grep -v "Command.*DryRun" session-parser-pdb-load-various.py >session-parser-pdb-load-various_new.py], 0, [ignore], [ignore])
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| 27 | AT_CHECK([../../molecuilderguitest session-parser-pdb-load-various_new.py], 0, [ignore], [ignore])
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| 28 | AT_CHECK([diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/$file], 0, [ignore], [ignore])
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| 29 |
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| 30 | # tensid.pdb: CONECT entries with 5 digits
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| 31 | file=tensid.pdb
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| 32 | AT_CHECK([../../molecuilder --dry-run -i $file -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/$file --no-dry-run --store-session session-parser-pdb-load-various.py --session-type python], 0, [ignore], [stderr])
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| 33 | AT_CHECK([grep -v "Command.*DryRun" session-parser-pdb-load-various.py >session-parser-pdb-load-various_new.py], 0, [ignore], [ignore])
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| 34 | AT_CHECK([../../molecuilderguitest session-parser-pdb-load-various_new.py], 0, [ignore], [stderr])
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| 35 | AT_CHECK([grep "Unknown token.*CONECT" stderr], 1, [ignore], [ignore])
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| 36 | AT_CHECK([diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/$file], 0, [ignore], [ignore])
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| 37 |
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| 38 | AT_CLEANUP
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