Context Navigation

test.xyz@ 0e2031

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 0e2031 was 512f85, checked in by Frederik Heber <heber@…>, 15 years ago

Added regression test for each SelectionAction on atoms.

Moved testsuite-selection.at to subfolder Selection.
testsuite-selection.at just contains includes for each Action.
Therein subfolder Atoms contains:
- testsuite-selection-....at: one for each Action.
- all folders with pre and post files.
all tests include Undo/Redo and select/unselect
each regression file has been tested thoroughly, especially for cuboid and sphere selection.

Property mode set to 100644

File size: 11.4 KB

Line
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/3/post/test.xyz@ 0e2031

Download in other formats: