| 1 | # Process with autom4te to create an -*- Autotest -*- test suite.
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| 2 |
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| 3 |
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| 4 | AT_INIT([Molecular Builder])
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| 5 |
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| 6 | # Checking if command line options are parsed correctly
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| 7 | AT_BANNER([MoleCuilder - standard options])
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| 8 | AT_SETUP([Standard Options])
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| 9 | AT_CHECK([pwd],[ignore],[ignore])
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| 10 | AT_CHECK([../../molecuilder -v], 0, [stdout], [ignore])
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| 11 | AT_CHECK([fgrep molecuilder stdout], 0, [ignore], [ignore])
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| 12 | AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore])
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| 13 | AT_CHECK([fgrep "Give this help screen" stdout], 0, [ignore], [ignore])
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| 14 | AT_CLEANUP
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| 15 |
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| 16 | AT_BANNER([MoleCuilder - simple command line tests])
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| 17 | AT_SETUP([Simple configuration])
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| 18 | # 1. create a fake element database with the only element we need
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| 19 | 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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| 20 | #Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
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| 21 | Hydrogen H 1 1 s 1 1.008 0.23 1.09
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| 22 | ])
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| 23 | # 2. create some simplest molecular geometry
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| 24 | AT_DATA([test.xyz], [[1
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| 25 | # test configuration, created by molecuilder test suite
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| 26 | H 10. 10. 10.
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| 27 | ]])
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| 28 | # 3. make sure config is empty and not remnant from last test with broken dirs
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| 29 | AT_DATA([test.conf], [])
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| 30 | AT_CHECK([../../molecuilder -e elements.db -p test.xyz test.conf], 0, [ignore], [ignore])
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| 31 | AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1 10.000000000 10.000000000 10.000000000 0 # Number in molecule 0
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| 32 | ], [ignore])
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| 33 | AT_CLEANUP
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| 34 |
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| 35 |
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| 36 |
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