Context Navigation

watermulti_X.xyz@ eaef9b

Visit:

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable

Last change on this file since eaef9b was a8ae6d, checked in by Frederik Heber <heber@…>, 14 years ago

TESTFIX: Separated regression test Analysis/DipoleAngularCorrelation.

now parts explicitly tests whether periodic boundaries are working correctly while the other has molecules entirely within its domain and boundary conditions are of no importance.

Property mode set to 100644

File size: 4.1 KB

Line
1	3
2	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 0
3	O 5 5 5
4	H 5.759 5 5.504
5	H 5.759 5 4.496
6
7	3
8	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 1
9	O 5 5 5
10	H 5.759 5.088 5.496
11	H 5.759 4.912 4.504
12
13	3
14	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 2
15	O 5 5 5
16	H 5.759 5.173 5.473
17	H 5.759 4.827 4.527
18
19	3
20	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 3
21	O 5 5 5
22	H 5.759 5.253 5.436
23	H 5.759 4.747 4.564
24
25	3
26	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 4
27	O 5 5 5
28	H 5.759 5.325 5.385
29	H 5.759 4.675 4.615
30
31	3
32	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 5
33	O 5 5 5
34	H 5.759 5.387 5.323
35	H 5.759 4.613 4.677
36
37	3
38	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 6
39	O 5 5 5
40	H 5.759 5.437 5.251
41	H 5.759 4.563 4.749
42
43	3
44	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 7
45	O 5 5 5
46	H 5.759 5.474 5.171
47	H 5.759 4.526 4.829
48
49	3
50	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 8
51	O 5 5 5
52	H 5.759 5.496 5.086
53	H 5.759 4.504 4.914
54
55	3
56	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 9
57	O 5 5 5
58	H 5.759 5.503 4.999
59	H 5.759 4.497 5.001
60
61	3
62	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 10
63	O 5 5 5
64	H 5.759 5.495 4.912
65	H 5.759 4.505 5.088
66
67	3
68	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 11
69	O 5 5 5
70	H 5.759 5.472 4.827
71	H 5.759 4.528 5.173
72
73	3
74	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 12
75	O 5 5 5
76	H 5.759 5.435 4.748
77	H 5.759 4.565 5.252
78
79	3
80	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 13
81	O 5 5 5
82	H 5.759 5.385 4.676
83	H 5.759 4.615 5.324
84
85	3
86	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 14
87	O 5 5 5
88	H 5.759 5.323 4.614
89	H 5.759 4.677 5.386
90
91	3
92	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 15
93	O 5 5 5
94	H 5.759 5.251 4.564
95	H 5.759 4.749 5.436
96
97	3
98	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 16
99	O 5 5 5
100	H 5.759 5.171 4.527
101	H 5.759 4.829 5.473
102
103	3
104	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 17
105	O 5 5 5
106	H 5.759 5.086 4.504
107	H 5.759 4.914 5.496
108
109	3
110	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 18
111	O 5 5 5
112	H 5.759 4.999 4.497
113	H 5.759 5.001 5.503
114
115	3
116	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 19
117	O 5 5 5
118	H 5.759 4.912 4.505
119	H 5.759 5.088 5.495
120
121	3
122	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 20
123	O 5 5 5
124	H 5.759 4.827 4.528
125	H 5.759 5.173 5.472
126
127	3
128	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 21
129	O 5 5 5
130	H 5.759 4.748 4.565
131	H 5.759 5.252 5.435
132
133	3
134	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 22
135	O 5 5 5
136	H 5.759 4.676 4.615
137	H 5.759 5.324 5.385
138
139	3
140	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 23
141	O 5 5 5
142	H 5.759 4.614 4.677
143	H 5.759 5.386 5.323
144
145	3
146	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 24
147	O 5 5 5
148	H 5.759 4.564 4.749
149	H 5.759 5.436 5.251
150
151	3
152	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 25
153	O 5 5 5
154	H 5.759 4.527 4.829
155	H 5.759 5.473 5.171
156
157	3
158	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 26
159	O 5 5 5
160	H 5.759 4.504 4.914
161	H 5.759 5.496 5.086
162
163	3
164	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 27
165	O 5 5 5
166	H 5.759 4.497 5.001
167	H 5.759 5.503 4.999
168
169	3
170	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 28
171	O 5 5 5
172	H 5.759 4.505 5.088
173	H 5.759 5.495 4.912
174
175	3
176	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 29
177	O 5 5 5
178	H 5.759 4.528 5.173
179	H 5.759 5.472 4.827
180
181	3
182	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 30
183	O 5 5 5
184	H 5.759 4.565 5.252
185	H 5.759 5.435 4.748
186
187	3
188	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 31
189	O 5 5 5
190	H 5.759 4.615 5.324
191	H 5.759 5.385 4.676
192
193	3
194	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 32
195	O 5 5 5
196	H 5.759 4.677 5.386
197	H 5.759 5.323 4.614
198
199	3
200	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 33
201	O 5 5 5
202	H 5.759 4.749 5.436
203	H 5.759 5.251 4.564
204
205	3
206	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 34
207	O 5 5 5
208	H 5.759 4.829 5.473
209	H 5.759 5.171 4.527
210
211	3
212	Created by molecuilder on Mon Jan 9 18:21:25 2012, time step 35
213	O 5 5 5
214	H 5.759 4.914 5.496
215	H 5.759 5.086 4.504

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

Context Navigation

source: tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz@ eaef9b

Download in other formats: