Context Navigation

box.xyz

Visit:

Candidate_v1.6.1

Last change on this file was d72064, checked in by Frederik Heber <heber@…>, 9 years ago

TESTS: Trimmed down PopMoleculesSelection regression test.

this should speed up testing with debug enabled.

Property mode set to 100644

File size: 4.5 KB

Rev	Line
[d72064]	1	192
	2	Created by molecuilder on Mon Feb 8 19:03:06 2016, time step 0
[a84e8d]	3	O 0 0 0.504284
	4	H 0.758602 0 1.00857
	5	H 0.758602 0 0
	6	O 0 0 3.36143
	7	H 0.758602 0 3.86571
	8	H 0.758602 0 2.85714
	9	O 0 0 6.21857
	10	H 0.758602 0 6.72285
	11	H 0.758602 0 5.71429
	12	O 0 0 9.07571
	13	H 0.758602 0 9.58
	14	H 0.758602 0 8.57143
	15	O 0 2.85714 0.504284
	16	H 0.758602 2.85714 1.00857
	17	H 0.758602 2.85714 0
	18	O 0 2.85714 3.36143
	19	H 0.758602 2.85714 3.86571
	20	H 0.758602 2.85714 2.85714
	21	O 0 2.85714 6.21857
	22	H 0.758602 2.85714 6.72285
	23	H 0.758602 2.85714 5.71429
	24	O 0 2.85714 9.07571
	25	H 0.758602 2.85714 9.58
	26	H 0.758602 2.85714 8.57143
	27	O 0 5.71429 0.504284
	28	H 0.758602 5.71429 1.00857
	29	H 0.758602 5.71429 0
	30	O 0 5.71429 3.36143
	31	H 0.758602 5.71429 3.86571
	32	H 0.758602 5.71429 2.85714
	33	O 0 5.71429 6.21857
	34	H 0.758602 5.71429 6.72285
	35	H 0.758602 5.71429 5.71429
	36	O 0 5.71429 9.07571
	37	H 0.758602 5.71429 9.58
	38	H 0.758602 5.71429 8.57143
	39	O 0 8.57143 0.504284
	40	H 0.758602 8.57143 1.00857
	41	H 0.758602 8.57143 0
	42	O 0 8.57143 3.36143
	43	H 0.758602 8.57143 3.86571
	44	H 0.758602 8.57143 2.85714
	45	O 0 8.57143 6.21857
	46	H 0.758602 8.57143 6.72285
	47	H 0.758602 8.57143 5.71429
	48	O 0 8.57143 9.07571
	49	H 0.758602 8.57143 9.58
	50	H 0.758602 8.57143 8.57143
	51	O 2.85714 0 0.504284
	52	H 3.61574 0 1.00857
	53	H 3.61574 0 0
	54	O 2.85714 0 3.36143
	55	H 3.61574 0 3.86571
	56	H 3.61574 0 2.85714
	57	O 2.85714 0 6.21857
	58	H 3.61574 0 6.72285
	59	H 3.61574 0 5.71429
	60	O 2.85714 0 9.07571
	61	H 3.61574 0 9.58
	62	H 3.61574 0 8.57143
	63	O 2.85714 2.85714 0.504284
	64	H 3.61574 2.85714 1.00857
	65	H 3.61574 2.85714 0
	66	O 2.85714 2.85714 3.36143
	67	H 3.61574 2.85714 3.86571
	68	H 3.61574 2.85714 2.85714
	69	O 2.85714 2.85714 6.21857
	70	H 3.61574 2.85714 6.72285
	71	H 3.61574 2.85714 5.71429
	72	O 2.85714 2.85714 9.07571
	73	H 3.61574 2.85714 9.58
	74	H 3.61574 2.85714 8.57143
	75	O 2.85714 5.71429 0.504284
	76	H 3.61574 5.71429 1.00857
	77	H 3.61574 5.71429 0
	78	O 2.85714 5.71429 3.36143
	79	H 3.61574 5.71429 3.86571
	80	H 3.61574 5.71429 2.85714
	81	O 2.85714 5.71429 6.21857
	82	H 3.61574 5.71429 6.72285
	83	H 3.61574 5.71429 5.71429
	84	O 2.85714 5.71429 9.07571
	85	H 3.61574 5.71429 9.58
	86	H 3.61574 5.71429 8.57143
	87	O 2.85714 8.57143 0.504284
	88	H 3.61574 8.57143 1.00857
	89	H 3.61574 8.57143 0
	90	O 2.85714 8.57143 3.36143
	91	H 3.61574 8.57143 3.86571
	92	H 3.61574 8.57143 2.85714
	93	O 2.85714 8.57143 6.21857
	94	H 3.61574 8.57143 6.72285
	95	H 3.61574 8.57143 5.71429
	96	O 2.85714 8.57143 9.07571
	97	H 3.61574 8.57143 9.58
	98	H 3.61574 8.57143 8.57143
	99	O 5.71429 0 0.504284
	100	H 6.47289 0 1.00857
	101	H 6.47289 0 0
	102	O 5.71429 0 3.36143
	103	H 6.47289 0 3.86571
	104	H 6.47289 0 2.85714
	105	O 5.71429 0 6.21857
	106	H 6.47289 0 6.72285
	107	H 6.47289 0 5.71429
	108	O 5.71429 0 9.07571
	109	H 6.47289 0 9.58
	110	H 6.47289 0 8.57143
	111	O 5.71429 2.85714 0.504284
	112	H 6.47289 2.85714 1.00857
	113	H 6.47289 2.85714 0
	114	O 5.71429 2.85714 3.36143
	115	H 6.47289 2.85714 3.86571
	116	H 6.47289 2.85714 2.85714
	117	O 5.71429 2.85714 6.21857
	118	H 6.47289 2.85714 6.72285
	119	H 6.47289 2.85714 5.71429
	120	O 5.71429 2.85714 9.07571
	121	H 6.47289 2.85714 9.58
	122	H 6.47289 2.85714 8.57143
	123	O 5.71429 5.71429 0.504284
	124	H 6.47289 5.71429 1.00857
	125	H 6.47289 5.71429 0
	126	O 5.71429 5.71429 3.36143
	127	H 6.47289 5.71429 3.86571
	128	H 6.47289 5.71429 2.85714
	129	O 5.71429 5.71429 6.21857
	130	H 6.47289 5.71429 6.72285
	131	H 6.47289 5.71429 5.71429
	132	O 5.71429 5.71429 9.07571
	133	H 6.47289 5.71429 9.58
	134	H 6.47289 5.71429 8.57143
	135	O 5.71429 8.57143 0.504284
	136	H 6.47289 8.57143 1.00857
	137	H 6.47289 8.57143 0
	138	O 5.71429 8.57143 3.36143
	139	H 6.47289 8.57143 3.86571
	140	H 6.47289 8.57143 2.85714
	141	O 5.71429 8.57143 6.21857
	142	H 6.47289 8.57143 6.72285
	143	H 6.47289 8.57143 5.71429
	144	O 5.71429 8.57143 9.07571
	145	H 6.47289 8.57143 9.58
	146	H 6.47289 8.57143 8.57143
	147	O 8.57143 0 0.504284
	148	H 9.33003 0 1.00857
	149	H 9.33003 0 0
	150	O 8.57143 0 3.36143
	151	H 9.33003 0 3.86571
	152	H 9.33003 0 2.85714
	153	O 8.57143 0 6.21857
	154	H 9.33003 0 6.72285
	155	H 9.33003 0 5.71429
	156	O 8.57143 0 9.07571
	157	H 9.33003 0 9.58
	158	H 9.33003 0 8.57143
	159	O 8.57143 2.85714 0.504284
	160	H 9.33003 2.85714 1.00857
	161	H 9.33003 2.85714 0
	162	O 8.57143 2.85714 3.36143
	163	H 9.33003 2.85714 3.86571
	164	H 9.33003 2.85714 2.85714
	165	O 8.57143 2.85714 6.21857
	166	H 9.33003 2.85714 6.72285
	167	H 9.33003 2.85714 5.71429
	168	O 8.57143 2.85714 9.07571
	169	H 9.33003 2.85714 9.58
	170	H 9.33003 2.85714 8.57143
	171	O 8.57143 5.71429 0.504284
	172	H 9.33003 5.71429 1.00857
	173	H 9.33003 5.71429 0
	174	O 8.57143 5.71429 3.36143
	175	H 9.33003 5.71429 3.86571
	176	H 9.33003 5.71429 2.85714
	177	O 8.57143 5.71429 6.21857
	178	H 9.33003 5.71429 6.72285
	179	H 9.33003 5.71429 5.71429
	180	O 8.57143 5.71429 9.07571
	181	H 9.33003 5.71429 9.58
	182	H 9.33003 5.71429 8.57143
	183	O 8.57143 8.57143 0.504284
	184	H 9.33003 8.57143 1.00857
	185	H 9.33003 8.57143 0
	186	O 8.57143 8.57143 3.36143
	187	H 9.33003 8.57143 3.86571
	188	H 9.33003 8.57143 2.85714
	189	O 8.57143 8.57143 6.21857
	190	H 9.33003 8.57143 6.72285
	191	H 9.33003 8.57143 5.71429
	192	O 8.57143 8.57143 9.07571
	193	H 9.33003 8.57143 9.58
	194	H 9.33003 8.57143 8.57143

Note: See TracBrowser for help on using the repository browser.

Context Navigation

source: tests/regression/Selection/Molecules/PopMoleculeSelection/post/box.xyz

Download in other formats: