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testsuite-standard_options.at@ 6d858c

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Last change on this file since 6d858c was 192f6e, checked in by Frederik Heber <heber@…>, 15 years ago

FIX: Removed positional action "input".

BUG: This caused that input files were parsed twice when added with -i and in general is disfavoured now
CommandLineParser::scanforSequenceOfArguments() - removed default adding
CommandLineParser::Parse() - removed positional() for boost::program_options
TESTFIX: All test case calls had to be adapted, i.e. molecuilder test.conf -> molecuilder -i test.conf, but ran after this without glitch

Property mode set to 100644

File size: 2.3 KB

Rev	Line
[8c574b]	1	AT_BANNER([MoleCuilder - standard options])
	2	# 1. verbosity
	3	AT_SETUP([Standard Options - verbosity])
	4	AT_KEYWORDS([options])
	5	AT_CHECK([pwd],[ignore],[ignore])
	6	AT_CHECK([../../molecuilder -v 1], 0, [stdout], [ignore])
	7	AT_CHECK([fgrep olecuilder stdout], 0, [ignore], [ignore])
	8	AT_CLEANUP
	9
	10	# 2. help screen
	11	AT_SETUP([Standard Options - help screen])
	12	AT_KEYWORDS([options])
	13	AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore])
	14	AT_CHECK([fgrep "Give this help screen" stdout], 0, [ignore], [ignore])
	15	AT_CLEANUP
	16
	17	# 3. no element database
	18	AT_SETUP([Standard Options - no element database])
	19	AT_KEYWORDS([options])
[4f7f34e]	20	AT_CHECK([../../molecuilder -e], 134, [ignore], [stderr])
[8c574b]	21	AT_CLEANUP
	22
	23	# 4. element database
	24	AT_SETUP([Standard Options - element database])
	25	AT_KEYWORDS([options])
	26	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
	27	#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
	28	Hydrogen H 1 1 s 1 1.008 0.23 1.09
	29	Helium He 1 18 p 2 4.003 1.5 1.4
	30	]])
[192f6e]	31	AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
[8c574b]	32	AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
	33	AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
	34	AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
	35	AT_CLEANUP
	36
	37	# 5. bond length database
	38	AT_SETUP([Standard Options - bond length table])
	39	AT_KEYWORDS([options])
	40	AT_DATA([bondlength.db], [[# bond length database
	41	1 2
	42	1 1. 0.
	43	2 0. 0.
	44	]])
[192f6e]	45	AT_CHECK([../../molecuilder -i test.conf -g bondlength.db], 0, [stdout], [stderr])
[8c574b]	46	AT_CHECK([grep -E "Using.*as bond length table." stdout], 0, [ignore], [ignore])
	47	AT_CLEANUP
	48
	49	# 6. fast trajectories
	50	AT_SETUP([Standard Options - fast trajectories])
	51	AT_KEYWORDS([options])
[192f6e]	52	AT_CHECK([../../molecuilder -i test.conf -n 1], 0, [stdout], [stderr])
[8c574b]	53	AT_CHECK([fgrep "I won't parse trajectories" stdout], 0, [ignore], [ignore])
	54	AT_CLEANUP
	55
	56	# 7. molecule default name
	57	AT_SETUP([Standard Options - molecule default name])
	58	AT_KEYWORDS([options])
[192f6e]	59	AT_CHECK([../../molecuilder -i test.conf -X test], 0, [stdout], [stderr])
[8c574b]	60	AT_CHECK([fgrep "Default name of new molecules set to test." stdout], 0, [ignore], [ignore])
	61	AT_CLEANUP

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