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 | ### 5. (un)select atoms by element
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19 |
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20 |
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21 | # select element by atomic number: 1, 4
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22 | AT_SETUP([Unselection - All atoms with specific element by atomic number])
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23 | AT_KEYWORDS([unselection atom element unselect-atom-by-element])
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24 |
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25 | file=test-H_present.xyz
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26 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
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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-all-atoms --unselect-atom-by-element 1 -r --no-dry-run --store-session session-selection-unselect-atoms-by-name.py --session-type python], 0, [stdout], [stderr])
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29 | AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-name.py >session-selection-unselect-atoms-by-name_new.py], 0, [ignore], [ignore])
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30 | AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-name_new.py], 0, [stdout], [stderr])
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31 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
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32 |
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33 | file=test-Be_present.xyz
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34 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
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35 | AT_CHECK([chmod u+w $file], 0)
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36 | AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 -r --no-dry-run --store-session session-selection-unselect-atoms-by-name.py --session-type python], 0, [stdout], [stderr])
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37 | AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-name.py >session-selection-unselect-atoms-by-name_new.py], 0, [ignore], [ignore])
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38 | AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-name_new.py], 0, [stdout], [stderr])
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39 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
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40 |
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41 | AT_CLEANUP
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42 |
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43 |
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44 | AT_SETUP([Unselection - All atoms with specific element by symbol with Undo])
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45 | AT_KEYWORDS([unselection atom element unselect-atom-by-element undo])
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46 |
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47 | file=test.xyz
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48 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
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49 | AT_CHECK([chmod u+w $file], 0)
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50 | AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 --undo -r --no-dry-run --store-session session-selection-unselect-atoms-by-name.py --session-type python], 0, [stdout], [stderr])
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51 | AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-name.py >session-selection-unselect-atoms-by-name_new.py], 0, [ignore], [ignore])
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52 | AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-name_new.py], 0, [stdout], [stderr])
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53 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
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54 |
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55 | file=test.xyz
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56 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
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57 | AT_CHECK([chmod u+w $file], 0)
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58 | AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 --undo -r --no-dry-run --store-session session-selection-unselect-atoms-by-name.py --session-type python], 0, [stdout], [stderr])
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59 | AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-name.py >session-selection-unselect-atoms-by-name_new.py], 0, [ignore], [ignore])
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60 | AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-name_new.py], 0, [stdout], [stderr])
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61 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
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62 |
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63 | AT_CLEANUP
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64 |
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65 | AT_SETUP([Unselection - All atoms with specific element by symbol with Redo])
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66 | AT_KEYWORDS([unselection atom element unselect-atom-by-element redo])
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67 |
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68 | file=test-H_present.xyz
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69 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
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70 | AT_CHECK([chmod u+w $file], 0)
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71 | AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 --undo --redo -r --no-dry-run --store-session session-selection-unselect-atoms-by-name.py --session-type python], 0, [stdout], [stderr])
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72 | AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-name.py >session-selection-unselect-atoms-by-name_new.py], 0, [ignore], [ignore])
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73 | AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-name_new.py], 0, [stdout], [stderr])
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74 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
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75 |
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76 | file=test-Be_present.xyz
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77 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
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78 | AT_CHECK([chmod u+w $file], 0)
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79 | AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 --undo --redo -r --no-dry-run --store-session session-selection-unselect-atoms-by-name.py --session-type python], 0, [stdout], [stderr])
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80 | AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-name.py >session-selection-unselect-atoms-by-name_new.py], 0, [ignore], [ignore])
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81 | AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-name_new.py], 0, [stdout], [stderr])
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82 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
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83 |
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84 | AT_CLEANUP |
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