1 | ### 3. (un)select all atoms inside sphere
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2 |
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3 | AT_SETUP([Selection - All atoms inside sphere])
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4 | AT_KEYWORDS([selection,sphere])
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5 |
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6 | file=allatomsoutsidesphere.xyz
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7 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/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-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr])
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10 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.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 (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) > 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
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17 | AT_CHECK([fgrep "507" stdout], 0, [ignore], [ignore])
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18 | AT_CHECK([cat < $file | awk -F" " '{ if (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) < 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
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19 | AT_CHECK([fgrep "0" 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([Selection - All atoms inside sphere with Undo])
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25 | AT_KEYWORDS([selection,sphere])
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26 |
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27 | file=allatomsoutsidesphere.xyz
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28 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/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-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
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31 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.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([Selection - All atoms inside sphere with Redo])
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37 | AT_KEYWORDS([selection,sphere])
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38 |
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39 | file=allatomsoutsidesphere.xyz
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40 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/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-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
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43 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore])
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44 |
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45 | AT_CLEANUP
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46 |
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47 |
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48 |
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49 | AT_SETUP([Unselection - All atoms inside sphere])
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50 | AT_KEYWORDS([selection,sphere])
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51 |
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52 | file=allatomsinsidesphere.xyz
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53 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
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54 | AT_CHECK([chmod u+w $file], 0)
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55 | AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr])
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56 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
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57 |
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58 | # check size of sphere
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59 | AT_SKIP_IF([! awk '' < /dev/null]) # check whether cat is there
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60 | AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether awk is there
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61 | AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
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62 | AT_CHECK([cat < $file | awk -F" " '{ if (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) > 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
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63 | AT_CHECK([fgrep "2" stdout], 0, [ignore], [ignore])
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64 | AT_CHECK([cat < $file | awk -F" " '{ if (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) < 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
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65 | AT_CHECK([fgrep "524" stdout], 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 sphere with Undo])
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71 | AT_KEYWORDS([selection,sphere])
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72 |
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73 | file=allatomsinsidesphere.xyz
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74 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/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 --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
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77 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore])
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78 |
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79 | AT_CLEANUP
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80 |
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81 |
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82 | AT_SETUP([Unselection - All atoms inside sphere with Redo])
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83 | AT_KEYWORDS([selection,sphere])
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84 |
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85 | file=allatomsinsidesphere.xyz
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86 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
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87 | AT_CHECK([chmod u+w $file], 0)
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88 | AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
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89 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
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90 |
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91 | AT_CLEANUP
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