| 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 | #
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| 19 | # MoleCuilder - creates and alters molecular systems
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| 20 | # Copyright (C) 2008-2012 University of Bonn
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| 21 | #
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| 22 | # This program is free software: you can redistribute it and/or modify
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| 23 | # it under the terms of the GNU General Public License as published by
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| 24 | # the Free Software Foundation, either version 3 of the License, or
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| 25 | # (at your option) any later version.
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| 26 | #
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| 27 | # This program is distributed in the hope that it will be useful,
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| 28 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 29 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 30 | # GNU General Public License for more details.
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| 31 | #
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| 32 | # You should have received a copy of the GNU General Public License
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| 33 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 34 | #
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| 35 | ### 3. (un)select all atoms inside a tiny sphere
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| 36 |
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| 37 | AT_SETUP([Unselection - All atoms inside tiny sphere])
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| 38 | AT_KEYWORDS([unselection atom sphere unselect-atoms-inside-sphere])
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| 39 |
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| 40 | file=allatomsinsidetinysphere.xyz
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| 41 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
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| 42 | AT_CHECK([chmod u+w $file], 0)
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| 43 | AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume -r], 0, [stdout], [stderr])
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| 44 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidetinysphere.xyz], 0, [ignore], [ignore])
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| 45 |
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| 46 | # check size of sphere
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| 47 | AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
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| 48 | AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
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| 49 | AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
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| 50 | AT_CHECK([cat < $file | awk -F" " '{ if ((NF == 4) && (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) > 2.7225)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
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| 51 | AT_CHECK([fgrep "0" stdout], 0, [ignore], [ignore])
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| 52 | AT_CHECK([cat < $file | awk -F" " '{ if ((NF == 4) && (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) < 2.7225)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
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| 53 | AT_CHECK([fgrep "2" stdout], 0, [ignore], [ignore])
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| 54 |
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| 55 | AT_CLEANUP
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| 56 |
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| 57 |
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| 58 | AT_SETUP([Unselection - All atoms inside tiny sphere with Undo])
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| 59 | AT_KEYWORDS([unselection atom sphere unselect-atoms-inside-sphere])
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| 60 |
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| 61 | file=allatomsinsidetinysphere.xyz
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| 62 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
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| 63 | AT_CHECK([chmod u+w $file], 0)
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| 64 | AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume --undo -r], 0, [stdout], [stderr])
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| 65 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore])
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| 66 |
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| 67 | AT_CLEANUP
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| 68 |
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| 69 |
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| 70 | AT_SETUP([Unselection - All atoms inside tiny sphere with Redo])
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| 71 | AT_KEYWORDS([unselection atom sphere unselect-atoms-inside-sphere])
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| 72 |
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| 73 | file=allatomsinsidetinysphere.xyz
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| 74 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
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| 75 | AT_CHECK([chmod u+w $file], 0)
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| 76 | AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])
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| 77 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidetinysphere.xyz], 0, [ignore], [ignore])
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| 78 |
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| 79 | AT_CLEANUP
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