| [d50b91] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2016 Frederik Heber
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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 | ### parse and save state of FragmentationResultsContainer
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| 19 |
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| 20 | AT_SETUP([Fragmentation - parse and save fragment results])
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| 21 | AT_KEYWORDS([fragmentation parse-fragment-results save-fragment-results])
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| 22 | # results.dat is taken from Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat
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| 23 |
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| 24 | file=results_new.dat
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| 25 | newfile=results_new2.dat
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| 26 |
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| 27 | # fails because file is missing
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| 28 | AT_CHECK([../../molecuilder --dry-run --parse-fragment-results $file --save-fragment-results $file --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
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| 29 | AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
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| 30 | AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 5, [ignore], [ignore])
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| 31 |
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| 32 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat results.dat], 0)
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| 33 | AT_CHECK([../../molecuilder --dry-run --parse-fragment-results results.dat --save-fragment-results $file --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
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| 34 | AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
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| 35 | AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
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| 36 | # we ignore white space changes (also missing new line on end of last line)
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| [b10593] | 37 | AT_CHECK([../../difffragmentresultcontainer $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat], 0, [ignore], [ignore], [
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| 38 | AT_CHECK([../../difffragmentresultcontainer $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_disabled.dat], 0, [ignore], [ignore], [
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| 39 | AT_CHECK([../../difffragmentresultcontainer $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_jobmarkt_disabled.dat], 0, [ignore], [ignore])
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| [d50b91] | 40 | ])
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| 41 | ])
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| 42 |
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| 43 | # fails because file is already present
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| 44 | AT_CHECK([../../molecuilder --dry-run --parse-fragment-results $file --save-fragment-results $file --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
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| 45 | AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
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| 46 | AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 5, [ignore], [ignore])
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| 47 |
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| 48 | AT_CHECK([../../molecuilder --dry-run --parse-fragment-results $file --save-fragment-results $newfile --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
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| 49 | AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
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| 50 | AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
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| [b10593] | 51 | AT_CHECK([../../difffragmentresultcontainer $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat], 0, [ignore], [ignore], [
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| 52 | AT_CHECK([../../difffragmentresultcontainer $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_disabled.dat], 0, [ignore], [ignore], [
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| 53 | AT_CHECK([../../difffragmentresultcontainer $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_jobmarkt_disabled.dat], 0, [ignore], [ignore])
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| [d50b91] | 54 | ])
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| 55 | ])
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| 56 |
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| 57 | AT_CLEANUP
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| 58 |
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| 59 | AT_SETUP([Fragmentation - parse and save fragment results with Undo])
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| 60 | AT_KEYWORDS([fragmentation parse-fragment-results save-fragment-results undo])
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| 61 |
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| 62 | emptyfile=results_empty.dat
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| 63 |
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| 64 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat results.dat], 0)
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| 65 | AT_CHECK([../../molecuilder --dry-run --parse-fragment-results results.dat --undo --save-fragment-results $emptyfile --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
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| 66 | AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
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| 67 | AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
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| 68 | # we ignore white space changes (also missing new line on end of last line)
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| [b10593] | 69 | AT_CHECK([../../difffragmentresultcontainer $emptyfile ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_enabled.dat], 0, [ignore], [ignore], [
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| 70 | AT_CHECK([../../difffragmentresultcontainer $emptyfile ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_disabled.dat], 0, [ignore], [ignore], [
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| 71 | AT_CHECK([../../difffragmentresultcontainer $emptyfile ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_jobmarkt_disabled.dat], 0, [ignore], [ignore])
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| [d50b91] | 72 | ])
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| 73 | ])
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| 74 |
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| 75 | AT_CLEANUP
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| 76 |
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| 77 | AT_SETUP([Fragmentation - parse and save fragment results with Redo])
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| 78 | AT_KEYWORDS([fragmentation parse-fragment-results save-fragment-results undo redo])
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| 79 |
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| 80 | file=results_new.dat
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| 81 |
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| 82 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat results.dat], 0)
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| 83 | AT_CHECK([../../molecuilder --dry-run --parse-fragment-results results.dat --undo --redo --save-fragment-results $file --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
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| 84 | AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
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| 85 | AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
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| 86 | # we ignore white space changes (also missing new line on end of last line)
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| [b10593] | 87 | AT_CHECK([../../difffragmentresultcontainer $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat], 0, [ignore], [ignore], [
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| 88 | AT_CHECK([../../difffragmentresultcontainer $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_disabled.dat], 0, [ignore], [ignore], [
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| 89 | AT_CHECK([../../difffragmentresultcontainer $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_jobmarkt_disabled.dat], 0, [ignore], [ignore])
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| [d50b91] | 90 | ])
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| 91 | ])
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| 92 |
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| 93 | AT_CLEANUP
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