Context Navigation

test.xyz@ adb51ab

Visit:

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable

Last change on this file since adb51ab 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: 11.4 KB

Rev	Line
[512f85]	1	O 0 0 0.504284
	2	H 0.758602 0 1.00857
	3	H 0.758602 0 0
	4	O 0 0 3.36143
	5	H 0.758602 0 3.86571
	6	H 0.758602 0 2.85714
	7	O 0 0 6.21857
	8	H 0.758602 0 6.72285
	9	H 0.758602 0 5.71429
	10	O 0 0 9.07571
	11	H 0.758602 0 9.58
	12	H 0.758602 0 8.57143
	13	O 0 0 11.9329
	14	H 0.758602 0 12.4371
	15	H 0.758602 0 11.4286
	16	O 0 0 14.79
	17	H 0.758602 0 15.2943
	18	H 0.758602 0 14.2857
	19	O 0 0 17.6471
	20	H 0.758602 0 18.1514
	21	H 0.758602 0 17.1429
	22	O 0 2.85714 0.504284
	23	H 0.758602 2.85714 1.00857
	24	H 0.758602 2.85714 0
	25	O 0 2.85714 3.36143
	26	H 0.758602 2.85714 3.86571
	27	H 0.758602 2.85714 2.85714
	28	O 0 2.85714 6.21857
	29	H 0.758602 2.85714 6.72285
	30	H 0.758602 2.85714 5.71429
	31	O 0 2.85714 9.07571
	32	H 0.758602 2.85714 9.58
	33	H 0.758602 2.85714 8.57143
	34	O 0 2.85714 11.9329
	35	H 0.758602 2.85714 12.4371
	36	H 0.758602 2.85714 11.4286
	37	O 0 2.85714 14.79
	38	H 0.758602 2.85714 15.2943
	39	H 0.758602 2.85714 14.2857
	40	O 0 2.85714 17.6471
	41	H 0.758602 2.85714 18.1514
	42	H 0.758602 2.85714 17.1429
	43	O 0 5.71429 0.504284
	44	H 0.758602 5.71429 1.00857
	45	H 0.758602 5.71429 0
	46	O 0 5.71429 3.36143
	47	H 0.758602 5.71429 3.86571
	48	H 0.758602 5.71429 2.85714
	49	O 0 5.71429 6.21857
	50	H 0.758602 5.71429 6.72285
	51	H 0.758602 5.71429 5.71429
	52	O 0 5.71429 9.07571
	53	H 0.758602 5.71429 9.58
	54	H 0.758602 5.71429 8.57143
	55	O 0 5.71429 11.9329
	56	H 0.758602 5.71429 12.4371
	57	H 0.758602 5.71429 11.4286
	58	O 0 5.71429 14.79
	59	H 0.758602 5.71429 15.2943
	60	H 0.758602 5.71429 14.2857
	61	O 0 5.71429 17.6471
	62	H 0.758602 5.71429 18.1514
	63	H 0.758602 5.71429 17.1429
	64	O 0 8.57143 0.504284
	65	H 0.758602 8.57143 1.00857
	66	H 0.758602 8.57143 0
	67	O 0 8.57143 3.36143
	68	H 0.758602 8.57143 3.86571
	69	H 0.758602 8.57143 2.85714
	70	O 0 8.57143 6.21857
	71	H 0.758602 8.57143 5.71429
	72	O 0 8.57143 9.07571
	73	O 0 8.57143 11.9329
	74	O 0 8.57143 14.79
	75	H 0.758602 8.57143 15.2943
	76	H 0.758602 8.57143 14.2857
	77	O 0 8.57143 17.6471
	78	H 0.758602 8.57143 18.1514
	79	H 0.758602 8.57143 17.1429
	80	O 0 11.4286 0.504284
	81	H 0.758602 11.4286 1.00857
	82	H 0.758602 11.4286 0
	83	O 0 11.4286 3.36143
	84	H 0.758602 11.4286 3.86571
	85	H 0.758602 11.4286 2.85714
	86	O 0 11.4286 6.21857
	87	H 0.758602 11.4286 5.71429
	88	O 0 11.4286 9.07571
	89	O 0 11.4286 11.9329
	90	O 0 11.4286 14.79
	91	H 0.758602 11.4286 15.2943
	92	H 0.758602 11.4286 14.2857
	93	O 0 11.4286 17.6471
	94	H 0.758602 11.4286 18.1514
	95	H 0.758602 11.4286 17.1429
	96	O 0 14.2857 0.504284
	97	H 0.758602 14.2857 1.00857
	98	H 0.758602 14.2857 0
	99	O 0 14.2857 3.36143
	100	H 0.758602 14.2857 3.86571
	101	H 0.758602 14.2857 2.85714
	102	O 0 14.2857 6.21857
	103	H 0.758602 14.2857 6.72285
	104	H 0.758602 14.2857 5.71429
	105	O 0 14.2857 9.07571
	106	H 0.758602 14.2857 9.58
	107	H 0.758602 14.2857 8.57143
	108	O 0 14.2857 11.9329
	109	H 0.758602 14.2857 12.4371
	110	H 0.758602 14.2857 11.4286
	111	O 0 14.2857 14.79
	112	H 0.758602 14.2857 15.2943
	113	H 0.758602 14.2857 14.2857
	114	O 0 14.2857 17.6471
	115	H 0.758602 14.2857 18.1514
	116	H 0.758602 14.2857 17.1429
	117	O 0 17.1429 0.504284
	118	H 0.758602 17.1429 1.00857
	119	H 0.758602 17.1429 0
	120	O 0 17.1429 3.36143
	121	H 0.758602 17.1429 3.86571
	122	H 0.758602 17.1429 2.85714
	123	O 0 17.1429 6.21857
	124	H 0.758602 17.1429 6.72285
	125	H 0.758602 17.1429 5.71429
	126	O 0 17.1429 9.07571
	127	H 0.758602 17.1429 9.58
	128	H 0.758602 17.1429 8.57143
	129	O 0 17.1429 11.9329
	130	H 0.758602 17.1429 12.4371
	131	H 0.758602 17.1429 11.4286
	132	O 0 17.1429 14.79
	133	H 0.758602 17.1429 15.2943
	134	H 0.758602 17.1429 14.2857
	135	O 0 17.1429 17.6471
	136	H 0.758602 17.1429 18.1514
	137	H 0.758602 17.1429 17.1429
	138	O 2.85714 0 0.504284
	139	H 3.61574 0 1.00857
	140	H 3.61574 0 0
	141	O 2.85714 0 3.36143
	142	H 3.61574 0 3.86571
	143	H 3.61574 0 2.85714
	144	O 2.85714 0 6.21857
	145	H 3.61574 0 6.72285
	146	H 3.61574 0 5.71429
	147	O 2.85714 0 9.07571
	148	H 3.61574 0 9.58
	149	H 3.61574 0 8.57143
	150	O 2.85714 0 11.9329
	151	H 3.61574 0 12.4371
	152	H 3.61574 0 11.4286
	153	O 2.85714 0 14.79
	154	H 3.61574 0 15.2943
	155	H 3.61574 0 14.2857
	156	O 2.85714 0 17.6471
	157	H 3.61574 0 18.1514
	158	H 3.61574 0 17.1429
	159	O 2.85714 2.85714 0.504284
	160	H 3.61574 2.85714 1.00857
	161	H 3.61574 2.85714 0
	162	O 2.85714 2.85714 3.36143
	163	H 3.61574 2.85714 3.86571
	164	H 3.61574 2.85714 2.85714
	165	O 2.85714 2.85714 6.21857
	166	H 3.61574 2.85714 6.72285
	167	H 3.61574 2.85714 5.71429
	168	O 2.85714 2.85714 9.07571
	169	O 2.85714 2.85714 11.9329
	170	O 2.85714 2.85714 14.79
	171	H 3.61574 2.85714 15.2943
	172	H 3.61574 2.85714 14.2857
	173	O 2.85714 2.85714 17.6471
	174	H 3.61574 2.85714 18.1514
	175	H 3.61574 2.85714 17.1429
	176	O 2.85714 5.71429 0.504284
	177	H 3.61574 5.71429 1.00857
	178	H 3.61574 5.71429 0
	179	O 2.85714 5.71429 3.36143
	180	H 3.61574 5.71429 2.85714
	181	O 2.85714 5.71429 17.6471
	182	H 3.61574 5.71429 18.1514
	183	H 3.61574 5.71429 17.1429
	184	O 2.85714 8.57143 0.504284
	185	H 3.61574 8.57143 1.00857
	186	H 3.61574 8.57143 0
	187	O 2.85714 8.57143 17.6471
	188	H 3.61574 8.57143 18.1514
	189	O 2.85714 11.4286 0.504284
	190	H 3.61574 11.4286 1.00857
	191	H 3.61574 11.4286 0
	192	O 2.85714 11.4286 17.6471
	193	H 3.61574 11.4286 18.1514
	194	O 2.85714 14.2857 0.504284
	195	H 3.61574 14.2857 1.00857
	196	H 3.61574 14.2857 0
	197	O 2.85714 14.2857 3.36143
	198	H 3.61574 14.2857 2.85714
	199	O 2.85714 14.2857 17.6471
	200	H 3.61574 14.2857 18.1514
	201	H 3.61574 14.2857 17.1429
	202	O 2.85714 17.1429 0.504284
	203	H 3.61574 17.1429 1.00857
	204	H 3.61574 17.1429 0
	205	O 2.85714 17.1429 3.36143
	206	H 3.61574 17.1429 3.86571
	207	H 3.61574 17.1429 2.85714
	208	O 2.85714 17.1429 6.21857
	209	H 3.61574 17.1429 6.72285
	210	H 3.61574 17.1429 5.71429
	211	O 2.85714 17.1429 9.07571
	212	O 2.85714 17.1429 11.9329
	213	O 2.85714 17.1429 14.79
	214	H 3.61574 17.1429 15.2943
	215	H 3.61574 17.1429 14.2857
	216	O 2.85714 17.1429 17.6471
	217	H 3.61574 17.1429 18.1514
	218	H 3.61574 17.1429 17.1429
	219	O 5.71429 0 0.504284
	220	H 6.47289 0 1.00857
	221	H 6.47289 0 0
	222	O 5.71429 0 3.36143
	223	H 6.47289 0 3.86571
	224	H 6.47289 0 2.85714
	225	O 5.71429 0 6.21857
	226	H 6.47289 0 6.72285
	227	H 6.47289 0 5.71429
	228	O 5.71429 0 9.07571
	229	H 6.47289 0 9.58
	230	H 6.47289 0 8.57143
	231	O 5.71429 0 11.9329
	232	H 6.47289 0 12.4371
	233	H 6.47289 0 11.4286
	234	O 5.71429 0 14.79
	235	H 6.47289 0 15.2943
	236	H 6.47289 0 14.2857
	237	O 5.71429 0 17.6471
	238	H 6.47289 0 18.1514
	239	H 6.47289 0 17.1429
	240	O 5.71429 2.85714 0.504284
	241	H 6.47289 2.85714 1.00857
	242	H 6.47289 2.85714 0
	243	O 5.71429 2.85714 3.36143
	244	H 6.47289 2.85714 3.86571
	245	H 6.47289 2.85714 2.85714
	246	O 5.71429 2.85714 17.6471
	247	H 6.47289 2.85714 18.1514
	248	H 6.47289 2.85714 17.1429
	249	O 5.71429 5.71429 0.504284
	250	H 6.47289 5.71429 1.00857
	251	H 6.47289 5.71429 0
	252	O 5.71429 8.57143 0.504284
	253	H 6.47289 8.57143 0
	254	O 5.71429 11.4286 0.504284
	255	H 6.47289 11.4286 0
	256	O 5.71429 14.2857 0.504284
	257	H 6.47289 14.2857 1.00857
	258	H 6.47289 14.2857 0
	259	O 5.71429 17.1429 0.504284
	260	H 6.47289 17.1429 1.00857
	261	H 6.47289 17.1429 0
	262	O 5.71429 17.1429 3.36143
	263	H 6.47289 17.1429 3.86571
	264	H 6.47289 17.1429 2.85714
	265	O 5.71429 17.1429 17.6471
	266	H 6.47289 17.1429 18.1514
	267	H 6.47289 17.1429 17.1429
	268	O 8.57143 0 0.504284
	269	H 9.33003 0 1.00857
	270	H 9.33003 0 0
	271	O 8.57143 0 3.36143
	272	H 9.33003 0 3.86571
	273	H 9.33003 0 2.85714
	274	O 8.57143 0 6.21857
	275	H 9.33003 0 6.72285
	276	H 9.33003 0 5.71429
	277	O 8.57143 0 9.07571
	278	H 9.33003 0 9.58
	279	H 9.33003 0 8.57143
	280	O 8.57143 0 11.9329
	281	H 9.33003 0 12.4371
	282	H 9.33003 0 11.4286
	283	O 8.57143 0 14.79
	284	H 9.33003 0 15.2943
	285	H 9.33003 0 14.2857
	286	O 8.57143 0 17.6471
	287	H 9.33003 0 18.1514
	288	H 9.33003 0 17.1429
	289	O 8.57143 2.85714 0.504284
	290	H 9.33003 2.85714 1.00857
	291	H 9.33003 2.85714 0
	292	H 9.33003 2.85714 2.85714
	293	O 8.57143 2.85714 17.6471
	294	H 9.33003 2.85714 18.1514
	295	H 9.33003 2.85714 17.1429
	296	O 8.57143 5.71429 0.504284
	297	H 9.33003 5.71429 0
	298	H 9.33003 8.57143 0
	299	H 9.33003 11.4286 0
	300	O 8.57143 14.2857 0.504284
	301	H 9.33003 14.2857 0
	302	O 8.57143 17.1429 0.504284
	303	H 9.33003 17.1429 1.00857
	304	H 9.33003 17.1429 0
	305	H 9.33003 17.1429 2.85714
	306	O 8.57143 17.1429 17.6471
	307	H 9.33003 17.1429 18.1514
	308	H 9.33003 17.1429 17.1429
	309	O 11.4286 0 0.504284
	310	H 12.1872 0 1.00857
	311	H 12.1872 0 0
	312	O 11.4286 0 3.36143
	313	H 12.1872 0 3.86571
	314	H 12.1872 0 2.85714
	315	O 11.4286 0 6.21857
	316	H 12.1872 0 6.72285
	317	H 12.1872 0 5.71429
	318	O 11.4286 0 9.07571
	319	H 12.1872 0 9.58
	320	H 12.1872 0 8.57143
	321	O 11.4286 0 11.9329
	322	H 12.1872 0 12.4371
	323	H 12.1872 0 11.4286
	324	O 11.4286 0 14.79
	325	H 12.1872 0 15.2943
	326	H 12.1872 0 14.2857
	327	O 11.4286 0 17.6471
	328	H 12.1872 0 18.1514
	329	H 12.1872 0 17.1429
	330	O 11.4286 2.85714 0.504284
	331	H 12.1872 2.85714 1.00857
	332	H 12.1872 2.85714 0
	333	H 12.1872 2.85714 2.85714
	334	O 11.4286 2.85714 17.6471
	335	H 12.1872 2.85714 18.1514
	336	H 12.1872 2.85714 17.1429
	337	O 11.4286 5.71429 0.504284
	338	H 12.1872 5.71429 1.00857
	339	H 12.1872 5.71429 0
	340	H 12.1872 8.57143 0
	341	H 12.1872 11.4286 0
	342	O 11.4286 14.2857 0.504284
	343	H 12.1872 14.2857 1.00857
	344	H 12.1872 14.2857 0
	345	O 11.4286 17.1429 0.504284
	346	H 12.1872 17.1429 1.00857
	347	H 12.1872 17.1429 0
	348	H 12.1872 17.1429 2.85714
	349	O 11.4286 17.1429 17.6471
	350	H 12.1872 17.1429 18.1514
	351	H 12.1872 17.1429 17.1429
	352	O 14.2857 0 0.504284
	353	H 15.0443 0 1.00857
	354	H 15.0443 0 0
	355	O 14.2857 0 3.36143
	356	H 15.0443 0 3.86571
	357	H 15.0443 0 2.85714
	358	O 14.2857 0 6.21857
	359	H 15.0443 0 6.72285
	360	H 15.0443 0 5.71429
	361	O 14.2857 0 9.07571
	362	H 15.0443 0 9.58
	363	H 15.0443 0 8.57143
	364	O 14.2857 0 11.9329
	365	H 15.0443 0 12.4371
	366	H 15.0443 0 11.4286
	367	O 14.2857 0 14.79
	368	H 15.0443 0 15.2943
	369	H 15.0443 0 14.2857
	370	O 14.2857 0 17.6471
	371	H 15.0443 0 18.1514
	372	H 15.0443 0 17.1429
	373	O 14.2857 2.85714 0.504284
	374	H 15.0443 2.85714 1.00857
	375	H 15.0443 2.85714 0
	376	O 14.2857 2.85714 3.36143
	377	H 15.0443 2.85714 3.86571
	378	H 15.0443 2.85714 2.85714
	379	H 15.0443 2.85714 15.2943
	380	O 14.2857 2.85714 17.6471
	381	H 15.0443 2.85714 18.1514
	382	H 15.0443 2.85714 17.1429
	383	O 14.2857 5.71429 0.504284
	384	H 15.0443 5.71429 1.00857
	385	H 15.0443 5.71429 0
	386	H 15.0443 5.71429 18.1514
	387	O 14.2857 8.57143 0.504284
	388	H 15.0443 8.57143 1.00857
	389	H 15.0443 8.57143 0
	390	O 14.2857 11.4286 0.504284
	391	H 15.0443 11.4286 1.00857
	392	H 15.0443 11.4286 0
	393	O 14.2857 14.2857 0.504284
	394	H 15.0443 14.2857 1.00857
	395	H 15.0443 14.2857 0
	396	H 15.0443 14.2857 18.1514
	397	O 14.2857 17.1429 0.504284
	398	H 15.0443 17.1429 1.00857
	399	H 15.0443 17.1429 0
	400	O 14.2857 17.1429 3.36143
	401	H 15.0443 17.1429 3.86571
	402	H 15.0443 17.1429 2.85714
	403	H 15.0443 17.1429 15.2943
	404	O 14.2857 17.1429 17.6471
	405	H 15.0443 17.1429 18.1514
	406	H 15.0443 17.1429 17.1429
	407	O 17.1429 0 0.504284
	408	H 17.9015 0 1.00857
	409	H 17.9015 0 0
	410	O 17.1429 0 3.36143
	411	H 17.9015 0 3.86571
	412	H 17.9015 0 2.85714
	413	O 17.1429 0 6.21857
	414	H 17.9015 0 6.72285
	415	H 17.9015 0 5.71429
	416	O 17.1429 0 9.07571
	417	H 17.9015 0 9.58
	418	H 17.9015 0 8.57143
	419	O 17.1429 0 11.9329
	420	H 17.9015 0 12.4371
	421	H 17.9015 0 11.4286
	422	O 17.1429 0 14.79
	423	H 17.9015 0 15.2943
	424	H 17.9015 0 14.2857
	425	O 17.1429 0 17.6471
	426	H 17.9015 0 18.1514
	427	H 17.9015 0 17.1429
	428	O 17.1429 2.85714 0.504284
	429	H 17.9015 2.85714 1.00857
	430	H 17.9015 2.85714 0
	431	O 17.1429 2.85714 3.36143
	432	H 17.9015 2.85714 3.86571
	433	H 17.9015 2.85714 2.85714
	434	O 17.1429 2.85714 6.21857
	435	H 17.9015 2.85714 6.72285
	436	H 17.9015 2.85714 5.71429
	437	O 17.1429 2.85714 9.07571
	438	H 17.9015 2.85714 9.58
	439	H 17.9015 2.85714 8.57143
	440	O 17.1429 2.85714 11.9329
	441	H 17.9015 2.85714 12.4371
	442	H 17.9015 2.85714 11.4286
	443	O 17.1429 2.85714 14.79
	444	H 17.9015 2.85714 15.2943
	445	H 17.9015 2.85714 14.2857
	446	O 17.1429 2.85714 17.6471
	447	H 17.9015 2.85714 18.1514
	448	H 17.9015 2.85714 17.1429
	449	O 17.1429 5.71429 0.504284
	450	H 17.9015 5.71429 1.00857
	451	H 17.9015 5.71429 0
	452	O 17.1429 5.71429 3.36143
	453	H 17.9015 5.71429 3.86571
	454	H 17.9015 5.71429 2.85714
	455	H 17.9015 5.71429 15.2943
	456	O 17.1429 5.71429 17.6471
	457	H 17.9015 5.71429 18.1514
	458	H 17.9015 5.71429 17.1429
	459	O 17.1429 8.57143 0.504284
	460	H 17.9015 8.57143 1.00857
	461	H 17.9015 8.57143 0
	462	H 17.9015 8.57143 3.86571
	463	H 17.9015 8.57143 2.85714
	464	O 17.1429 8.57143 17.6471
	465	H 17.9015 8.57143 18.1514
	466	H 17.9015 8.57143 17.1429
	467	O 17.1429 11.4286 0.504284
	468	H 17.9015 11.4286 1.00857
	469	H 17.9015 11.4286 0
	470	H 17.9015 11.4286 3.86571
	471	H 17.9015 11.4286 2.85714
	472	O 17.1429 11.4286 17.6471
	473	H 17.9015 11.4286 18.1514
	474	H 17.9015 11.4286 17.1429
	475	O 17.1429 14.2857 0.504284
	476	H 17.9015 14.2857 1.00857
	477	H 17.9015 14.2857 0
	478	O 17.1429 14.2857 3.36143
	479	H 17.9015 14.2857 3.86571
	480	H 17.9015 14.2857 2.85714
	481	H 17.9015 14.2857 15.2943
	482	O 17.1429 14.2857 17.6471
	483	H 17.9015 14.2857 18.1514
	484	H 17.9015 14.2857 17.1429
	485	O 17.1429 17.1429 0.504284
	486	H 17.9015 17.1429 1.00857
	487	H 17.9015 17.1429 0
	488	O 17.1429 17.1429 3.36143
	489	H 17.9015 17.1429 3.86571
	490	H 17.9015 17.1429 2.85714
	491	O 17.1429 17.1429 6.21857
	492	H 17.9015 17.1429 6.72285
	493	H 17.9015 17.1429 5.71429
	494	O 17.1429 17.1429 9.07571
	495	H 17.9015 17.1429 9.58
	496	H 17.9015 17.1429 8.57143
	497	O 17.1429 17.1429 11.9329
	498	H 17.9015 17.1429 12.4371
	499	H 17.9015 17.1429 11.4286
	500	O 17.1429 17.1429 14.79
	501	H 17.9015 17.1429 15.2943
	502	H 17.9015 17.1429 14.2857
	503	O 17.1429 17.1429 17.6471
	504	H 17.9015 17.1429 18.1514
	505	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/test.xyz@ adb51ab

Download in other formats: