| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2020 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 | ### 7. select atom by random
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| 19 |
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| 20 | AT_SETUP([Selection - select atoms randomly])
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| 21 | AT_KEYWORDS([selection random atom select-atom-by-random])
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| 22 | # go through all possible counts (1-8) and removed
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| 23 | i=1
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| 24 | while test $i -lt 8; do
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| 25 | file=count${i}_missing.xyz
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| 26 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByRandom/pre/test.xyz $file])
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| 27 | AT_CHECK([chmod u+w $file], 0)
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| 28 | AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-random $i -r --no-dry-run --store-session session-selection-select-atom-by-random.py --session-type python], 0[], [ignore], [ignore])
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| 29 | AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atom-by-random.py >session-selection-select-atom-by-random_new.py], 0, [ignore], [ignore])
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| 30 | AT_CHECK([../../molecuilderguitest session-selection-select-atom-by-random_new.py], [], [ignore], [ignore])
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| 31 | let remain=8-$i
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| 32 | AT_CHECK([grep -c "^H" $file | grep -q $remain], 0, [ignore], [ignore])
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| 33 | ((i+=1))
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| 34 | done
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| 35 | AT_CLEANUP
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| 36 |
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| 37 | AT_SETUP([Selection - select atoms randomly fails when atoms absent])
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| 38 | AT_KEYWORDS([selection random atom select-atom-by-random])
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| 39 |
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| 40 | AT_CHECK([../../molecuilder --dry-run -i empty.xyz -v 3 --select-atom-by-random 1 --no-dry-run --store-session session-selection-select-atom-by-random.py --session-type python], 0, [ignore], [ignore])
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| 41 | AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atom-by-random.py >session-selection-select-atom-by-random_new.py], 0, [ignore], [ignore])
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| 42 | AT_CHECK([../../molecuilderguitest session-selection-select-atom-by-random_new.py], 5, [ignore], [ignore])
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| 43 |
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| 44 | AT_CLEANUP
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| 45 |
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| 46 | AT_SETUP([Selection - select all atoms randomly])
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| 47 | AT_KEYWORDS([selection random atom select-atom-by-random])
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| 48 |
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| 49 | file=test_all.xyz
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| 50 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByRandom/pre/test.xyz $file])
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| 51 | AT_CHECK([chmod u+w $file], 0)
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| 52 | AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-random 8 -r --no-dry-run --store-session session-selection-select-atom-by-random.py --session-type python], 0[], [ignore], [ignore])
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| 53 | AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atom-by-random.py >session-selection-select-atom-by-random_new.py], 0, [ignore], [ignore])
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| 54 | AT_CHECK([../../molecuilderguitest session-selection-select-atom-by-random_new.py], [], [ignore], [ignore])
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| 55 | AT_CHECK([grep -q "^H" $file], 1, [ignore], [ignore])
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| 56 |
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| 57 | AT_CLEANUP
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