| [8c574b] | 1 | AT_BANNER([MoleCuilder - standard options])
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 | 2 | # 1. verbosity
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| [92c52f] | 3 | AT_SETUP([Standard Options - verbosity with Undo/Redo])
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 | 4 | AT_KEYWORDS([options])
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| [ad7270] | 5 | AT_CHECK([pwd],[ignore],[ignore])
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 | 6 | AT_CHECK([../../molecuilder -v 9], 0, [stdout], [ignore])
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 | 7 | AT_CHECK([grep "Setting verbosity from .* to 9" stdout], 0, [ignore], [ignore])
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 | 8 | AT_CHECK([../../molecuilder -v 9 --undo], 0, [stdout], [ignore])
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 | 9 | AT_CHECK([grep "Setting verbosity from 9 to .*" stdout], 0, [ignore], [ignore])
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 | 10 | AT_CHECK([../../molecuilder -v 9 --undo --redo], 0, [stdout], [ignore])
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 | 11 | AT_CHECK([grep "Setting verbosity from .* to 9" stdout], 0, [ignore], [ignore])
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| [8c574b] | 12 | AT_CLEANUP
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 | 13 | 
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 | 14 | # 2. help screen
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 | 15 | AT_SETUP([Standard Options - help screen])
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 | 16 | AT_KEYWORDS([options])
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 | 17 | AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore])
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| [7230be] | 18 | AT_CHECK([fgrep "help screen" stdout], 0, [ignore], [ignore])
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 | 19 | AT_CHECK([../../molecuilder --help], 0, [stdout], [ignore])
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 | 20 | AT_CHECK([fgrep "help screen" stdout], 0, [ignore], [ignore])
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 | 21 | AT_CLEANUP
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 | 22 | AT_SETUP([Standard Options - warranty screen])
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 | 23 | AT_KEYWORDS([options])
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 | 24 | AT_CHECK([../../molecuilder --warranty], 0, [stdout], [ignore])
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 | 25 | AT_CHECK([fgrep "statement concerning warranty" stdout], 0, [ignore], [ignore])
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 | 26 | AT_CHECK([fgrep "WITHOUT ANY WARRANTY" stdout], 0, [ignore], [ignore])
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| [8c574b] | 27 | AT_CLEANUP
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 | 28 | 
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 | 29 | # 3. no element database
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 | 30 | AT_SETUP([Standard Options - no element database])
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 | 31 | AT_KEYWORDS([options])
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| [4f7f34e] | 32 | AT_CHECK([../../molecuilder -e], 134, [ignore], [stderr])
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| [8c574b] | 33 | AT_CLEANUP
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 | 34 | 
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 | 35 | # 4. element database
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 | 36 | AT_SETUP([Standard Options - element database])
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 | 37 | AT_KEYWORDS([options])
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 | 38 | AT_DATA([elements.db], [[#      Covalent        radius  of      each    element in      Angstroem       from    CSD     (binding        is:     [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t]   with    t       =       0.4A
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 | 39 | #Element        Name    Symbol  Period  Group   Block   Atomic  Number  AtomicWeight    Covalent        Radius  vdW     Radius
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 | 40 | Hydrogen        H       1       1       s       1       1.008   0.23    1.09
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 | 41 | Helium  He      1       18      p       2       4.003   1.5     1.4
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 | 42 | ]])
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| [192f6e] | 43 | AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
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| [8c574b] | 44 | AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
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 | 45 | AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
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 | 46 | AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
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 | 47 | AT_CLEANUP
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 | 48 | 
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 | 49 | # 5. bond length database
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 | 50 | AT_SETUP([Standard Options - bond length table])
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 | 51 | AT_KEYWORDS([options])
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 | 52 | AT_DATA([bondlength.db], [[# bond length database
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 | 53 |         1       2
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 | 54 | 1       1.      0.
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 | 55 | 2       0.      0.
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 | 56 | ]])
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| [192f6e] | 57 | AT_CHECK([../../molecuilder -i test.conf -g bondlength.db], 0, [stdout], [stderr])
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| [8c574b] | 58 | AT_CHECK([grep -E "Using.*as bond length table." stdout], 0, [ignore], [ignore])
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 | 59 | AT_CLEANUP
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 | 60 | 
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 | 61 | # 6. fast trajectories
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 | 62 | AT_SETUP([Standard Options - fast trajectories])
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 | 63 | AT_KEYWORDS([options])
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| [192f6e] | 64 | AT_CHECK([../../molecuilder -i test.conf -n 1], 0, [stdout], [stderr])
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| [8c574b] | 65 | AT_CHECK([fgrep "I won't parse trajectories" stdout], 0, [ignore], [ignore])
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 | 66 | AT_CLEANUP
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| [7e37a3] | 67 | AT_SETUP([Standard Options - fast trajectories with Undo/Redo])
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 | 68 | AT_KEYWORDS([options])
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 | 69 | AT_CHECK([../../molecuilder -i test.conf -n 1 --undo], 0, [stdout], [stderr])
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 | 70 | AT_CHECK([fgrep "I will parse trajectories." stdout], 0, [ignore], [ignore])
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 | 71 | AT_CHECK([../../molecuilder -i test.conf -n 1 --undo --redo], 0, [stdout], [stderr])
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 | 72 | AT_CHECK([grep -c "I won't parse trajectories" stdout], 0, 2
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 | 73 | , [ignore])
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 | 74 | AT_CLEANUP
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| [8c574b] | 75 | 
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 | 76 | # 7. molecule default name
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 | 77 | AT_SETUP([Standard Options - molecule default name])
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 | 78 | AT_KEYWORDS([options])
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| [192f6e] | 79 | AT_CHECK([../../molecuilder -i test.conf -X test], 0, [stdout], [stderr])
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| [8c574b] | 80 | AT_CHECK([fgrep "Default name of new molecules set to test." stdout], 0, [ignore], [ignore])
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 | 81 | AT_CLEANUP
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| [7aa3cf] | 82 | AT_SETUP([Standard Options - molecule default name with Undo/Redo])
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 | 83 | AT_KEYWORDS([options])
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 | 84 | AT_CHECK([../../molecuilder -i test.conf -X test --undo], 0, [stdout], [stderr])
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 | 85 | AT_CHECK([fgrep "Default name of new molecules set to none." stdout], 0, [ignore], [ignore])
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 | 86 | AT_CHECK([../../molecuilder -i test.conf -X test --undo --redo], 0, [stdout], [stderr])
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 | 87 | AT_CHECK([fgrep "Default name of new molecules set to test." stdout], 0, [ignore], [ignore])
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 | 88 | AT_CLEANUP
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