| 1 | ### 3. (un)select all atoms inside a tiny sphere
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| 2 |
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| 3 | AT_SETUP([Unselection - All atoms inside tiny sphere])
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| 4 | AT_KEYWORDS([unselection atom sphere unselect-atoms-inside-sphere])
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| 5 |
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| 6 | file=allatomsinsidetinysphere.xyz
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| 7 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
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| 8 | AT_CHECK([chmod u+w $file], 0)
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| 9 | AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 1.65 --position "10,10,10" -r], 0, [stdout], [stderr])
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| 10 | 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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| 11 |
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| 12 | # check size of sphere
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| 13 | AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
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| 14 | AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
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| 15 | AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
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| 16 | 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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| 17 | AT_CHECK([fgrep "0" stdout], 0, [ignore], [ignore])
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| 18 | 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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| 19 | AT_CHECK([fgrep "2" stdout], 0, [ignore], [ignore])
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| 20 |
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| 21 | AT_CLEANUP
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| 22 |
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| 23 |
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| 24 | AT_SETUP([Unselection - All atoms inside tiny sphere with Undo])
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| 25 | AT_KEYWORDS([unselection atom sphere unselect-atoms-inside-sphere])
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| 26 |
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| 27 | file=allatomsinsidetinysphere.xyz
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| 28 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
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| 29 | AT_CHECK([chmod u+w $file], 0)
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| 30 | AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 1.65 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
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| 31 | 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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| 32 |
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| 33 | AT_CLEANUP
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| 34 |
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| 35 |
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| 36 | AT_SETUP([Unselection - All atoms inside tiny sphere with Redo])
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| 37 | AT_KEYWORDS([unselection atom sphere unselect-atoms-inside-sphere])
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| 38 |
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| 39 | file=allatomsinsidetinysphere.xyz
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| 40 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
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| 41 | AT_CHECK([chmod u+w $file], 0)
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| 42 | AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 1.65 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
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| 43 | 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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| 44 |
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| 45 | AT_CLEANUP
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