Context Navigation

allatomsoutsidesphere.xyz@ 1ca493a

Visit:

Candidate_v1.7.0 stable

Last change on this file since 1ca493a was b9bfa6, checked in by Frederik Heber <heber@…>, 15 years ago

Changed regression testsuite structure of Selection/Atoms and ../Molecules.

all numbered test cases now have meaningful names.
(Un)Selection/Molecule action renames: by-formula and by-name have plural molecules (they can select multiple ones), by-id is singular.
renamed token of AtomAction/RotateAroundOriginByAngleAction: rotate-origin -> rotate-around-origin.
TESTFIX: Analysis/AngularDipoleCorrelation-Empty due to renaming of molecule_s_-by-formula
TESTFIX: Analysis/SurfaceCorrelation due to renaming of molecule_s_-by_formula

Property mode set to 100644

File size: 11.5 KB

Rev	Line
[512f85]	1	505
	2	Created by molecuilder for select-atoms-inside-sphere test
	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 0 11.9329
	16	H 0.758602 0 12.4371
	17	H 0.758602 0 11.4286
	18	O 0 0 14.79
	19	H 0.758602 0 15.2943
	20	H 0.758602 0 14.2857
	21	O 0 0 17.6471
	22	H 0.758602 0 18.1514
	23	H 0.758602 0 17.1429
	24	O 0 2.85714 0.504284
	25	H 0.758602 2.85714 1.00857
	26	H 0.758602 2.85714 0
	27	O 0 2.85714 3.36143
	28	H 0.758602 2.85714 3.86571
	29	H 0.758602 2.85714 2.85714
	30	O 0 2.85714 6.21857
	31	H 0.758602 2.85714 6.72285
	32	H 0.758602 2.85714 5.71429
	33	O 0 2.85714 9.07571
	34	H 0.758602 2.85714 9.58
	35	H 0.758602 2.85714 8.57143
	36	O 0 2.85714 11.9329
	37	H 0.758602 2.85714 12.4371
	38	H 0.758602 2.85714 11.4286
	39	O 0 2.85714 14.79
	40	H 0.758602 2.85714 15.2943
	41	H 0.758602 2.85714 14.2857
	42	O 0 2.85714 17.6471
	43	H 0.758602 2.85714 18.1514
	44	H 0.758602 2.85714 17.1429
	45	O 0 5.71429 0.504284
	46	H 0.758602 5.71429 1.00857
	47	H 0.758602 5.71429 0
	48	O 0 5.71429 3.36143
	49	H 0.758602 5.71429 3.86571
	50	H 0.758602 5.71429 2.85714
	51	O 0 5.71429 6.21857
	52	H 0.758602 5.71429 6.72285
	53	H 0.758602 5.71429 5.71429
	54	O 0 5.71429 9.07571
	55	H 0.758602 5.71429 9.58
	56	H 0.758602 5.71429 8.57143
	57	O 0 5.71429 11.9329
	58	H 0.758602 5.71429 12.4371
	59	H 0.758602 5.71429 11.4286
	60	O 0 5.71429 14.79
	61	H 0.758602 5.71429 15.2943
	62	H 0.758602 5.71429 14.2857
	63	O 0 5.71429 17.6471
	64	H 0.758602 5.71429 18.1514
	65	H 0.758602 5.71429 17.1429
	66	O 0 8.57143 0.504284
	67	H 0.758602 8.57143 1.00857
	68	H 0.758602 8.57143 0
	69	O 0 8.57143 3.36143
	70	H 0.758602 8.57143 3.86571
	71	H 0.758602 8.57143 2.85714
	72	O 0 8.57143 6.21857
	73	H 0.758602 8.57143 5.71429
	74	O 0 8.57143 9.07571
	75	O 0 8.57143 11.9329
	76	O 0 8.57143 14.79
	77	H 0.758602 8.57143 15.2943
	78	H 0.758602 8.57143 14.2857
	79	O 0 8.57143 17.6471
	80	H 0.758602 8.57143 18.1514
	81	H 0.758602 8.57143 17.1429
	82	O 0 11.4286 0.504284
	83	H 0.758602 11.4286 1.00857
	84	H 0.758602 11.4286 0
	85	O 0 11.4286 3.36143
	86	H 0.758602 11.4286 3.86571
	87	H 0.758602 11.4286 2.85714
	88	O 0 11.4286 6.21857
	89	H 0.758602 11.4286 5.71429
	90	O 0 11.4286 9.07571
	91	O 0 11.4286 11.9329
	92	O 0 11.4286 14.79
	93	H 0.758602 11.4286 15.2943
	94	H 0.758602 11.4286 14.2857
	95	O 0 11.4286 17.6471
	96	H 0.758602 11.4286 18.1514
	97	H 0.758602 11.4286 17.1429
	98	O 0 14.2857 0.504284
	99	H 0.758602 14.2857 1.00857
	100	H 0.758602 14.2857 0
	101	O 0 14.2857 3.36143
	102	H 0.758602 14.2857 3.86571
	103	H 0.758602 14.2857 2.85714
	104	O 0 14.2857 6.21857
	105	H 0.758602 14.2857 6.72285
	106	H 0.758602 14.2857 5.71429
	107	O 0 14.2857 9.07571
	108	H 0.758602 14.2857 9.58
	109	H 0.758602 14.2857 8.57143
	110	O 0 14.2857 11.9329
	111	H 0.758602 14.2857 12.4371
	112	H 0.758602 14.2857 11.4286
	113	O 0 14.2857 14.79
	114	H 0.758602 14.2857 15.2943
	115	H 0.758602 14.2857 14.2857
	116	O 0 14.2857 17.6471
	117	H 0.758602 14.2857 18.1514
	118	H 0.758602 14.2857 17.1429
	119	O 0 17.1429 0.504284
	120	H 0.758602 17.1429 1.00857
	121	H 0.758602 17.1429 0
	122	O 0 17.1429 3.36143
	123	H 0.758602 17.1429 3.86571
	124	H 0.758602 17.1429 2.85714
	125	O 0 17.1429 6.21857
	126	H 0.758602 17.1429 6.72285
	127	H 0.758602 17.1429 5.71429
	128	O 0 17.1429 9.07571
	129	H 0.758602 17.1429 9.58
	130	H 0.758602 17.1429 8.57143
	131	O 0 17.1429 11.9329
	132	H 0.758602 17.1429 12.4371
	133	H 0.758602 17.1429 11.4286
	134	O 0 17.1429 14.79
	135	H 0.758602 17.1429 15.2943
	136	H 0.758602 17.1429 14.2857
	137	O 0 17.1429 17.6471
	138	H 0.758602 17.1429 18.1514
	139	H 0.758602 17.1429 17.1429
	140	O 2.85714 0 0.504284
	141	H 3.61574 0 1.00857
	142	H 3.61574 0 0
	143	O 2.85714 0 3.36143
	144	H 3.61574 0 3.86571
	145	H 3.61574 0 2.85714
	146	O 2.85714 0 6.21857
	147	H 3.61574 0 6.72285
	148	H 3.61574 0 5.71429
	149	O 2.85714 0 9.07571
	150	H 3.61574 0 9.58
	151	H 3.61574 0 8.57143
	152	O 2.85714 0 11.9329
	153	H 3.61574 0 12.4371
	154	H 3.61574 0 11.4286
	155	O 2.85714 0 14.79
	156	H 3.61574 0 15.2943
	157	H 3.61574 0 14.2857
	158	O 2.85714 0 17.6471
	159	H 3.61574 0 18.1514
	160	H 3.61574 0 17.1429
	161	O 2.85714 2.85714 0.504284
	162	H 3.61574 2.85714 1.00857
	163	H 3.61574 2.85714 0
	164	O 2.85714 2.85714 3.36143
	165	H 3.61574 2.85714 3.86571
	166	H 3.61574 2.85714 2.85714
	167	O 2.85714 2.85714 6.21857
	168	H 3.61574 2.85714 6.72285
	169	H 3.61574 2.85714 5.71429
	170	O 2.85714 2.85714 9.07571
	171	O 2.85714 2.85714 11.9329
	172	O 2.85714 2.85714 14.79
	173	H 3.61574 2.85714 15.2943
	174	H 3.61574 2.85714 14.2857
	175	O 2.85714 2.85714 17.6471
	176	H 3.61574 2.85714 18.1514
	177	H 3.61574 2.85714 17.1429
	178	O 2.85714 5.71429 0.504284
	179	H 3.61574 5.71429 1.00857
	180	H 3.61574 5.71429 0
	181	O 2.85714 5.71429 3.36143
	182	H 3.61574 5.71429 2.85714
	183	O 2.85714 5.71429 17.6471
	184	H 3.61574 5.71429 18.1514
	185	H 3.61574 5.71429 17.1429
	186	O 2.85714 8.57143 0.504284
	187	H 3.61574 8.57143 1.00857
	188	H 3.61574 8.57143 0
	189	O 2.85714 8.57143 17.6471
	190	H 3.61574 8.57143 18.1514
	191	O 2.85714 11.4286 0.504284
	192	H 3.61574 11.4286 1.00857
	193	H 3.61574 11.4286 0
	194	O 2.85714 11.4286 17.6471
	195	H 3.61574 11.4286 18.1514
	196	O 2.85714 14.2857 0.504284
	197	H 3.61574 14.2857 1.00857
	198	H 3.61574 14.2857 0
	199	O 2.85714 14.2857 3.36143
	200	H 3.61574 14.2857 2.85714
	201	O 2.85714 14.2857 17.6471
	202	H 3.61574 14.2857 18.1514
	203	H 3.61574 14.2857 17.1429
	204	O 2.85714 17.1429 0.504284
	205	H 3.61574 17.1429 1.00857
	206	H 3.61574 17.1429 0
	207	O 2.85714 17.1429 3.36143
	208	H 3.61574 17.1429 3.86571
	209	H 3.61574 17.1429 2.85714
	210	O 2.85714 17.1429 6.21857
	211	H 3.61574 17.1429 6.72285
	212	H 3.61574 17.1429 5.71429
	213	O 2.85714 17.1429 9.07571
	214	O 2.85714 17.1429 11.9329
	215	O 2.85714 17.1429 14.79
	216	H 3.61574 17.1429 15.2943
	217	H 3.61574 17.1429 14.2857
	218	O 2.85714 17.1429 17.6471
	219	H 3.61574 17.1429 18.1514
	220	H 3.61574 17.1429 17.1429
	221	O 5.71429 0 0.504284
	222	H 6.47289 0 1.00857
	223	H 6.47289 0 0
	224	O 5.71429 0 3.36143
	225	H 6.47289 0 3.86571
	226	H 6.47289 0 2.85714
	227	O 5.71429 0 6.21857
	228	H 6.47289 0 6.72285
	229	H 6.47289 0 5.71429
	230	O 5.71429 0 9.07571
	231	H 6.47289 0 9.58
	232	H 6.47289 0 8.57143
	233	O 5.71429 0 11.9329
	234	H 6.47289 0 12.4371
	235	H 6.47289 0 11.4286
	236	O 5.71429 0 14.79
	237	H 6.47289 0 15.2943
	238	H 6.47289 0 14.2857
	239	O 5.71429 0 17.6471
	240	H 6.47289 0 18.1514
	241	H 6.47289 0 17.1429
	242	O 5.71429 2.85714 0.504284
	243	H 6.47289 2.85714 1.00857
	244	H 6.47289 2.85714 0
	245	O 5.71429 2.85714 3.36143
	246	H 6.47289 2.85714 3.86571
	247	H 6.47289 2.85714 2.85714
	248	O 5.71429 2.85714 17.6471
	249	H 6.47289 2.85714 18.1514
	250	H 6.47289 2.85714 17.1429
	251	O 5.71429 5.71429 0.504284
	252	H 6.47289 5.71429 1.00857
	253	H 6.47289 5.71429 0
	254	O 5.71429 8.57143 0.504284
	255	H 6.47289 8.57143 0
	256	O 5.71429 11.4286 0.504284
	257	H 6.47289 11.4286 0
	258	O 5.71429 14.2857 0.504284
	259	H 6.47289 14.2857 1.00857
	260	H 6.47289 14.2857 0
	261	O 5.71429 17.1429 0.504284
	262	H 6.47289 17.1429 1.00857
	263	H 6.47289 17.1429 0
	264	O 5.71429 17.1429 3.36143
	265	H 6.47289 17.1429 3.86571
	266	H 6.47289 17.1429 2.85714
	267	O 5.71429 17.1429 17.6471
	268	H 6.47289 17.1429 18.1514
	269	H 6.47289 17.1429 17.1429
	270	O 8.57143 0 0.504284
	271	H 9.33003 0 1.00857
	272	H 9.33003 0 0
	273	O 8.57143 0 3.36143
	274	H 9.33003 0 3.86571
	275	H 9.33003 0 2.85714
	276	O 8.57143 0 6.21857
	277	H 9.33003 0 6.72285
	278	H 9.33003 0 5.71429
	279	O 8.57143 0 9.07571
	280	H 9.33003 0 9.58
	281	H 9.33003 0 8.57143
	282	O 8.57143 0 11.9329
	283	H 9.33003 0 12.4371
	284	H 9.33003 0 11.4286
	285	O 8.57143 0 14.79
	286	H 9.33003 0 15.2943
	287	H 9.33003 0 14.2857
	288	O 8.57143 0 17.6471
	289	H 9.33003 0 18.1514
	290	H 9.33003 0 17.1429
	291	O 8.57143 2.85714 0.504284
	292	H 9.33003 2.85714 1.00857
	293	H 9.33003 2.85714 0
	294	H 9.33003 2.85714 2.85714
	295	O 8.57143 2.85714 17.6471
	296	H 9.33003 2.85714 18.1514
	297	H 9.33003 2.85714 17.1429
	298	O 8.57143 5.71429 0.504284
	299	H 9.33003 5.71429 0
	300	H 9.33003 8.57143 0
	301	H 9.33003 11.4286 0
	302	O 8.57143 14.2857 0.504284
	303	H 9.33003 14.2857 0
	304	O 8.57143 17.1429 0.504284
	305	H 9.33003 17.1429 1.00857
	306	H 9.33003 17.1429 0
	307	H 9.33003 17.1429 2.85714
	308	O 8.57143 17.1429 17.6471
	309	H 9.33003 17.1429 18.1514
	310	H 9.33003 17.1429 17.1429
	311	O 11.4286 0 0.504284
	312	H 12.1872 0 1.00857
	313	H 12.1872 0 0
	314	O 11.4286 0 3.36143
	315	H 12.1872 0 3.86571
	316	H 12.1872 0 2.85714
	317	O 11.4286 0 6.21857
	318	H 12.1872 0 6.72285
	319	H 12.1872 0 5.71429
	320	O 11.4286 0 9.07571
	321	H 12.1872 0 9.58
	322	H 12.1872 0 8.57143
	323	O 11.4286 0 11.9329
	324	H 12.1872 0 12.4371
	325	H 12.1872 0 11.4286
	326	O 11.4286 0 14.79
	327	H 12.1872 0 15.2943
	328	H 12.1872 0 14.2857
	329	O 11.4286 0 17.6471
	330	H 12.1872 0 18.1514
	331	H 12.1872 0 17.1429
	332	O 11.4286 2.85714 0.504284
	333	H 12.1872 2.85714 1.00857
	334	H 12.1872 2.85714 0
	335	H 12.1872 2.85714 2.85714
	336	O 11.4286 2.85714 17.6471
	337	H 12.1872 2.85714 18.1514
	338	H 12.1872 2.85714 17.1429
	339	O 11.4286 5.71429 0.504284
	340	H 12.1872 5.71429 1.00857
	341	H 12.1872 5.71429 0
	342	H 12.1872 8.57143 0
	343	H 12.1872 11.4286 0
	344	O 11.4286 14.2857 0.504284
	345	H 12.1872 14.2857 1.00857
	346	H 12.1872 14.2857 0
	347	O 11.4286 17.1429 0.504284
	348	H 12.1872 17.1429 1.00857
	349	H 12.1872 17.1429 0
	350	H 12.1872 17.1429 2.85714
	351	O 11.4286 17.1429 17.6471
	352	H 12.1872 17.1429 18.1514
	353	H 12.1872 17.1429 17.1429
	354	O 14.2857 0 0.504284
	355	H 15.0443 0 1.00857
	356	H 15.0443 0 0
	357	O 14.2857 0 3.36143
	358	H 15.0443 0 3.86571
	359	H 15.0443 0 2.85714
	360	O 14.2857 0 6.21857
	361	H 15.0443 0 6.72285
	362	H 15.0443 0 5.71429
	363	O 14.2857 0 9.07571
	364	H 15.0443 0 9.58
	365	H 15.0443 0 8.57143
	366	O 14.2857 0 11.9329
	367	H 15.0443 0 12.4371
	368	H 15.0443 0 11.4286
	369	O 14.2857 0 14.79
	370	H 15.0443 0 15.2943
	371	H 15.0443 0 14.2857
	372	O 14.2857 0 17.6471
	373	H 15.0443 0 18.1514
	374	H 15.0443 0 17.1429
	375	O 14.2857 2.85714 0.504284
	376	H 15.0443 2.85714 1.00857
	377	H 15.0443 2.85714 0
	378	O 14.2857 2.85714 3.36143
	379	H 15.0443 2.85714 3.86571
	380	H 15.0443 2.85714 2.85714
	381	H 15.0443 2.85714 15.2943
	382	O 14.2857 2.85714 17.6471
	383	H 15.0443 2.85714 18.1514
	384	H 15.0443 2.85714 17.1429
	385	O 14.2857 5.71429 0.504284
	386	H 15.0443 5.71429 1.00857
	387	H 15.0443 5.71429 0
	388	H 15.0443 5.71429 18.1514
	389	O 14.2857 8.57143 0.504284
	390	H 15.0443 8.57143 1.00857
	391	H 15.0443 8.57143 0
	392	O 14.2857 11.4286 0.504284
	393	H 15.0443 11.4286 1.00857
	394	H 15.0443 11.4286 0
	395	O 14.2857 14.2857 0.504284
	396	H 15.0443 14.2857 1.00857
	397	H 15.0443 14.2857 0
	398	H 15.0443 14.2857 18.1514
	399	O 14.2857 17.1429 0.504284
	400	H 15.0443 17.1429 1.00857
	401	H 15.0443 17.1429 0
	402	O 14.2857 17.1429 3.36143
	403	H 15.0443 17.1429 3.86571
	404	H 15.0443 17.1429 2.85714
	405	H 15.0443 17.1429 15.2943
	406	O 14.2857 17.1429 17.6471
	407	H 15.0443 17.1429 18.1514
	408	H 15.0443 17.1429 17.1429
	409	O 17.1429 0 0.504284
	410	H 17.9015 0 1.00857
	411	H 17.9015 0 0
	412	O 17.1429 0 3.36143
	413	H 17.9015 0 3.86571
	414	H 17.9015 0 2.85714
	415	O 17.1429 0 6.21857
	416	H 17.9015 0 6.72285
	417	H 17.9015 0 5.71429
	418	O 17.1429 0 9.07571
	419	H 17.9015 0 9.58
	420	H 17.9015 0 8.57143
	421	O 17.1429 0 11.9329
	422	H 17.9015 0 12.4371
	423	H 17.9015 0 11.4286
	424	O 17.1429 0 14.79
	425	H 17.9015 0 15.2943
	426	H 17.9015 0 14.2857
	427	O 17.1429 0 17.6471
	428	H 17.9015 0 18.1514
	429	H 17.9015 0 17.1429
	430	O 17.1429 2.85714 0.504284
	431	H 17.9015 2.85714 1.00857
	432	H 17.9015 2.85714 0
	433	O 17.1429 2.85714 3.36143
	434	H 17.9015 2.85714 3.86571
	435	H 17.9015 2.85714 2.85714
	436	O 17.1429 2.85714 6.21857
	437	H 17.9015 2.85714 6.72285
	438	H 17.9015 2.85714 5.71429
	439	O 17.1429 2.85714 9.07571
	440	H 17.9015 2.85714 9.58
	441	H 17.9015 2.85714 8.57143
	442	O 17.1429 2.85714 11.9329
	443	H 17.9015 2.85714 12.4371
	444	H 17.9015 2.85714 11.4286
	445	O 17.1429 2.85714 14.79
	446	H 17.9015 2.85714 15.2943
	447	H 17.9015 2.85714 14.2857
	448	O 17.1429 2.85714 17.6471
	449	H 17.9015 2.85714 18.1514
	450	H 17.9015 2.85714 17.1429
	451	O 17.1429 5.71429 0.504284
	452	H 17.9015 5.71429 1.00857
	453	H 17.9015 5.71429 0
	454	O 17.1429 5.71429 3.36143
	455	H 17.9015 5.71429 3.86571
	456	H 17.9015 5.71429 2.85714
	457	H 17.9015 5.71429 15.2943
	458	O 17.1429 5.71429 17.6471
	459	H 17.9015 5.71429 18.1514
	460	H 17.9015 5.71429 17.1429
	461	O 17.1429 8.57143 0.504284
	462	H 17.9015 8.57143 1.00857
	463	H 17.9015 8.57143 0
	464	H 17.9015 8.57143 3.86571
	465	H 17.9015 8.57143 2.85714
	466	O 17.1429 8.57143 17.6471
	467	H 17.9015 8.57143 18.1514
	468	H 17.9015 8.57143 17.1429
	469	O 17.1429 11.4286 0.504284
	470	H 17.9015 11.4286 1.00857
	471	H 17.9015 11.4286 0
	472	H 17.9015 11.4286 3.86571
	473	H 17.9015 11.4286 2.85714
	474	O 17.1429 11.4286 17.6471
	475	H 17.9015 11.4286 18.1514
	476	H 17.9015 11.4286 17.1429
	477	O 17.1429 14.2857 0.504284
	478	H 17.9015 14.2857 1.00857
	479	H 17.9015 14.2857 0
	480	O 17.1429 14.2857 3.36143
	481	H 17.9015 14.2857 3.86571
	482	H 17.9015 14.2857 2.85714
	483	H 17.9015 14.2857 15.2943
	484	O 17.1429 14.2857 17.6471
	485	H 17.9015 14.2857 18.1514
	486	H 17.9015 14.2857 17.1429
	487	O 17.1429 17.1429 0.504284
	488	H 17.9015 17.1429 1.00857
	489	H 17.9015 17.1429 0
	490	O 17.1429 17.1429 3.36143
	491	H 17.9015 17.1429 3.86571
	492	H 17.9015 17.1429 2.85714
	493	O 17.1429 17.1429 6.21857
	494	H 17.9015 17.1429 6.72285
	495	H 17.9015 17.1429 5.71429
	496	O 17.1429 17.1429 9.07571
	497	H 17.9015 17.1429 9.58
	498	H 17.9015 17.1429 8.57143
	499	O 17.1429 17.1429 11.9329
	500	H 17.9015 17.1429 12.4371
	501	H 17.9015 17.1429 11.4286
	502	O 17.1429 17.1429 14.79
	503	H 17.9015 17.1429 15.2943
	504	H 17.9015 17.1429 14.2857
	505	O 17.1429 17.1429 17.6471
	506	H 17.9015 17.1429 18.1514
	507	H 17.9015 17.1429 17.1429

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

Context Navigation

source: tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz@ 1ca493a

Download in other formats: