| [8c574b] | 1 | AT_BANNER([MoleCuilder - standard options])
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| 2 | # 1. verbosity
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| 3 | AT_SETUP([Standard Options - verbosity])
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| 4 | AT_KEYWORDS([options])
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| 5 | AT_CHECK([pwd],[ignore],[ignore])
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| 6 | AT_CHECK([../../molecuilder -v 1], 0, [stdout], [ignore])
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| 7 | AT_CHECK([fgrep olecuilder stdout], 0, [ignore], [ignore])
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| 8 | AT_CLEANUP
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| 9 |
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| 10 | # 2. help screen
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| 11 | AT_SETUP([Standard Options - help screen])
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| 12 | AT_KEYWORDS([options])
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| 13 | AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore])
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| 14 | AT_CHECK([fgrep "Give this help screen" stdout], 0, [ignore], [ignore])
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| 15 | AT_CLEANUP
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| 16 |
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| 17 | # 3. no element database
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| 18 | AT_SETUP([Standard Options - no element database])
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| 19 | AT_KEYWORDS([options])
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| 20 | AT_CHECK([../../molecuilder -e], 255, [ignore], [stderr])
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| 21 | AT_CHECK([fgrep "Not enough or invalid arguments" stderr], 0, [ignore], [ignore])
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| 22 | AT_CLEANUP
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| 23 |
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| 24 | # 4. element database
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| 25 | AT_SETUP([Standard Options - element database])
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| 26 | AT_KEYWORDS([options])
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| 27 | 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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| 28 | #Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
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| 29 | Hydrogen H 1 1 s 1 1.008 0.23 1.09
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| 30 | Helium He 1 18 p 2 4.003 1.5 1.4
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| 31 | ]])
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| 32 | AT_CHECK([../../molecuilder test.conf -e ./], 0, [stdout], [stderr])
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| 33 | AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
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| 34 | AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
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| 35 | AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
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| 36 | AT_CLEANUP
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| 37 |
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| 38 | # 5. bond length database
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| 39 | AT_SETUP([Standard Options - bond length table])
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| 40 | AT_KEYWORDS([options])
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| 41 | AT_DATA([bondlength.db], [[# bond length database
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| 42 | 1 2
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| 43 | 1 1. 0.
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| 44 | 2 0. 0.
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| 45 | ]])
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| 46 | AT_CHECK([../../molecuilder test.conf -g bondlength.db], 0, [stdout], [stderr])
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| 47 | AT_CHECK([grep -E "Using.*as bond length table." stdout], 0, [ignore], [ignore])
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| 48 | AT_CLEANUP
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| 49 |
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| 50 | # 6. fast trajectories
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| 51 | AT_SETUP([Standard Options - fast trajectories])
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| 52 | AT_KEYWORDS([options])
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| 53 | AT_CHECK([../../molecuilder test.conf -n], 0, [stdout], [stderr])
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| 54 | AT_CHECK([fgrep "I won't parse trajectories" stdout], 0, [ignore], [ignore])
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| 55 | AT_CLEANUP
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| 56 |
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| 57 | # 7. molecule default name
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| 58 | AT_SETUP([Standard Options - molecule default name])
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| 59 | AT_KEYWORDS([options])
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| 60 | AT_CHECK([../../molecuilder test.conf -X test], 0, [stdout], [stderr])
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| 61 | AT_CHECK([fgrep "Default name of new molecules set to test." stdout], 0, [ignore], [ignore])
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| 62 | AT_CLEANUP
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