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options.dat@ 3493da

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Last change on this file since 3493da was 3493da, checked in by Frederik Heber <heber@…>, 13 years ago

Gathered default values for each action and wrote regression test that uses moltest.py.

options gathered by script getPossibleOptions.sh in file options.dat. missing.dat contains all currently available action and option tokens for easier retrieval of possible default values.
new regression test Python/AllActions that tests callability/presence of all Actions. This test is so far marked as XFAIL.
Note that default values in options.dat have slightly different format as they are directly stored in ValueStorage by COMMAND() call and do not go through CommandLineParser, e.g. domain is upper now lower diagonal matrix and vectors are space-, note comma-separated.

Property mode set to 100644

File size: 4.4 KB

Rev	Line
[3493da]	1	#key value
	2	actionname "help"
	3	add-atom "1"
	4	add-empty-boundary ""
	5	angle-x "0."
	6	angle-x "0"
	7	angle-y "0."
	8	angle-y "0"
	9	angle-z "0 "
	10	angle-z "0."
	11	angle-z "0"
	12	axis "0 0 1"
	13	axis "0 1 0"
	14	axis "1 2 1"
	15	bin-end "10"
	16	bin-end "20"
	17	bin-end "359"
	18	bin-end "359.5"
	19	bin-end "5"
	20	bin-output-file "bin_output-10.csv"
	21	bin-output-file "bin_output-20.csv"
	22	bin-output-file "bin_output-5.csv"
	23	bin-output-file "bin_output.csv"
	24	bin-output-file "emptybox_histogram.dat"
	25	bin-output-file "hydrogenbox_histogram.dat"
	26	bin-output-file "waterbox_histogram.dat"
	27	bin-output-file "waterbox-mirrored_histogram.dat"
	28	bin-start "0"
	29	bin-start "-0.5"
	30	bin-start "10"
	31	bin-start "5"
	32	bin-width "1."
	33	bond-file "bond.dat"
	34	bond-table "table.dat"
	35	center-in-box "10 0 0 10 0 10"
	36	change-box "10 0 0 10 0 10"
	37	change-element "H"
	38	change-molname "water"
	39	convex-file "convexfile"
	40	copy-molecule "0"
	41	default-molname "molname"
	42	deltat "0.01"
	43	depth-first-search "2."
	44	distance "1.55"
	45	distances "3.1 3.1 3.1"
	46	distances "3.1 3.1 3.1"
	47	distance-to-boundary "1."
	48	distance-to-molecule "1.5"
	49	distance-to-molecule "2.1"
	50	domain-position "0. 0. 0."
	51	domain-position "0 0 0"
	52	domain-position "10. 10. 10."
	53	DoRotate "0"
	54	element-db "./"
	55	elements "1"
	56	elements "1 8"
	57	end-step "1"
	58	fastparsing "1"
	59	fill-molecule "filler.xyz"
	60	fill-void "hydrogen.xyz"
	61	fill-void "water.data"
	62	fill-void "water.xyz"
	63	fragment-molecule "./"
	64	id-mapping "1"
	65	input "test.data"
	66	interpolation-steps "9"
	67	keep-fixed-CenterOfMass "0"
	68	load "test.data"
	69	MaxDistance "-1"
	70	MDSteps "1"
	71	molecule-by-id "0"
	72	nonconvex-envelope "25"
	73	nonconvex-file "NonConvexEnvelope"
	74	nonconvex-file "nonconvexfile"
	75	offset "0"
	76	offset "1"
	77	order "2"
	78	output-file "emptybox_values.dat"
	79	output-file "hydrogenbox_values.dat"
	80	output-file "output-10.csv"
	81	output-file "output-20.csv"
	82	output-file "output-5.csv"
	83	output-file "output.csv"
	84	output-file "waterbox-mirrored_values.dat"
	85	output-file "waterbox_values.dat"
	86	output "store.conf"
	87	output "store.data"
	88	output "store.pdb"
	89	output "store.xyz"
	90	output "test.in"
	91	parse-tremolo-potentials "argon.potentials"
	92	parse-tremolo-potentials "tensid.potentials"
	93	periodic "0"
	94	position "0 0 0"
	95	position "0 0 1"
	96	position "0 0 10"
	97	position "10 10 10"
	98	position "10. 10. 10."
	99	position "1 2 1"
	100	position "5.63 5.71 5.71"
	101	position "7.283585982 3.275186040 3.535886037"
	102	position "9.78 2.64 2.64"
	103	random-atom-displacement "0."
	104	random-molecule-displacement "0."
	105	random-number-distribution-parameters "max=20;"
	106	random-number-engine-parameters "seed=2;"
	107	repeat-box "1 1 1"
	108	rotate-around-origin "180."
	109	rotate-around-origin "20."
	110	rotate-around-origin "360."
	111	rotate-around-origin "90."
	112	rotate-around-self "180."
	113	rotate-around-self "180"
	114	rotate-around-self "20."
	115	rotate-around-self "360."
	116	rotate-around-self "90."
	117	rotate-to-principal-axis-system ""
	118	save-adjacency "test.adj"
	119	save-bonds "test.bond"
	120	save-selected-atoms "testsave.xyz"
	121	save-selected-molecules "testsave.xyz"
	122	save-temperature "test.ekin"
	123	scale-box "0.5 1. 0.9"
	124	select-atom-by-element "1"
	125	select-atom-by-element "4"
	126	select-atom-by-id "0"
	127	select-atoms-inside-cuboid "10 10 10"
	128	select-atoms-inside-cuboid "2 2 2"
	129	select-atoms-inside-sphere "0.2"
	130	select-atoms-inside-sphere "10"
	131	select-atoms-inside-sphere "7."
	132	select-molecule-by-id "0"
	133	select-molecule-by-id "1"
	134	select-molecule-by-id "4"
	135	select-molecule-by-order "-1"
	136	select-molecule-by-order "1"
	137	select-molecule-by-order "-2"
	138	select-molecule-by-order "2"
	139	select-molecules-by-formula "C2H5(OH)"
	140	select-molecules-by-formula "C6H6"
	141	select-molecules-by-formula "H2O"
	142	select-molecules-by-name "water"
	143	set-mpqc-parameters "basis = 4-31G"
	144	set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"
	145	set-mpqc-parameters "maxiter = 499"
	146	set-mpqc-parameters "theory=CLKS"
	147	set-output "tremolo"
	148	set-random-number-distribution "uniform_int"
	149	set-random-number-engine "lagged_fibonacci607"
	150	set-tremolo-atomdata "ATOMDATA type id x=3"
	151	set-world-time "10"
	152	skiplines "1"
	153	skiplines "2"
	154	start-step "0"
	155	suspend-in-water "1.0"
	156	translate-atoms "1. 0. 0."
	157	unselect-atom-by-element "1"
	158	unselect-atom-by-element "4"
	159	unselect-atom-by-id "0"
	160	unselect-atoms-inside-cuboid "10 10 10"
	161	unselect-atoms-inside-cuboid "2 2 2"
	162	unselect-atoms-inside-sphere "10"
	163	unselect-atoms-inside-sphere "7."
	164	unselect-molecule-by-id "0"
	165	unselect-molecule-by-id "4"
	166	unselect-molecule-by-order "-1"
	167	unselect-molecule-by-order "1"
	168	unselect-molecule-by-order "-2"
	169	unselect-molecule-by-order "2"
	170	unselect-molecules-by-formula "C2H5(OH)"
	171	unselect-molecules-by-formula "C3H8"
	172	unselect-molecules-by-formula "C6H6"
	173	unselect-molecules-by-formula "H2O"
	174	unselect-molecules-by-name "water"
	175	verbose "3"
	176	verlet-integration "forces.dat"

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