| 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 | ### 2. (un)select all atoms inside cuboid
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| 19 |
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| 20 |
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| 21 | AT_SETUP([Unselection - All atoms inside cuboid])
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| 22 | AT_KEYWORDS([unselection atom cuboid unselect-atoms-inside-cuboid])
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| 23 |
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| 24 | file=allatomsinsidecuboid.xyz
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| 25 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
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| 26 | AT_CHECK([chmod u+w $file], 0)
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| 27 | AT_CHECK([../../molecuilder -i $file -v 2 --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "cube1" --unselect-atoms-inside-volume 0 -r], 0, [stdout], [stderr])
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| 28 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
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| 29 |
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| 30 | # check size of cuboid
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| 31 | AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
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| 32 | AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
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| 33 | AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
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| 34 | AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) || ($3 < 10) || ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
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| 35 | AT_CHECK([fgrep "193" stdout], 0, [ignore], [ignore])
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| 36 | AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) && ($3 > 10) && ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
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| 37 | AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore])
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| 38 |
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| 39 | AT_CLEANUP
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| 40 |
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| 41 |
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| 42 | AT_SETUP([Unselection - All atoms inside cuboid with Undo])
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| 43 | AT_KEYWORDS([unselection atom cuboid unselect-atoms-inside-cuboid undo])
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| 44 |
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| 45 | file=allatomsinsidecuboid.xyz
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| 46 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
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| 47 | AT_CHECK([chmod u+w $file], 0)
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| 48 | AT_CHECK([../../molecuilder -i $file -v 2 --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "cube1" --unselect-atoms-inside-volume --undo -r], 0, [stdout], [stderr])
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| 49 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/empty.xyz], 0, [ignore], [ignore])
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| 50 |
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| 51 | AT_CLEANUP
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| 52 |
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| 53 |
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| 54 | AT_SETUP([Unselection - All atoms inside cuboid with Redo])
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| 55 | AT_KEYWORDS([unselection atom cuboid unselect-atoms-inside-cuboid redo])
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| 56 |
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| 57 | file=allatomsinsidecuboid.xyz
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| 58 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
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| 59 | AT_CHECK([chmod u+w $file], 0)
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| 60 | AT_CHECK([../../molecuilder -i $file -v 2 --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "cube1" --unselect-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])
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| 61 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
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| 62 |
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| 63 | AT_CLEANUP
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