[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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