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NonConvexEnvelope.r3d@ 24725c

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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 24725c was 482373, checked in by Frederik Heber <heber@…>, 16 years ago

Fixing the testsuite.

Putting performCriticalExit() everywhere blindly, is not actually such a good idea. Sometimes, we try opening files but it its not really bad when it fails. As there are fallbacks:
- MoleculeListClass::AddHydrogenCorrection() - no problem if FITCONSTANT is missing
- molecule::PickLocalBackEdges() - no problem if BackEdgeStack is empty, just means we have a Tree graph.
- builder.cpp: Change text of case 'u' to contain 'invalid' arguments

Signed-off-by: Frederik Heber <heber@…>

Property mode set to 100644

File size: 11.6 KB

Line
1	# Raster3D object description, created by MoleCuilder
2	@header.r3d
3	# All atoms as spheres
4	2
5	0.952534 -3.05798 0.420171 0.1 1. 1. 1.
6	2
7	-0.139866 -1.98848 0.359771 0.1 1. 1. 1.
8	2
9	0.0788342 -1.07508 -0.875229 0.1 1. 1. 1.
10	2
11	-1.49147 -2.63828 0.0780712 0.1 1. 1. 1.
12	2
13	-0.0588658 -1.09478 1.58347 0.1 1. 1. 1.
14	2
15	1.53473 -0.644479 -0.868129 0.1 1. 1. 1.
16	2
17	-0.333166 -2.00128 -2.02443 0.1 1. 1. 1.
18	2
19	-2.62147 -1.78218 0.653571 0.1 1. 1. 1.
20	2
21	-1.60077 -2.70398 -1.46563 0.1 1. 1. 1.
22	2
23	1.37913 -0.560579 1.65607 0.1 1. 1. 1.
24	2
25	1.75933 0.205421 0.395371 0.1 1. 1. 1.
26	2
27	1.79893 0.246421 -2.08883 0.1 1. 1. 1.
28	2
29	-2.64037 -0.423279 -0.0491288 0.1 1. 1. 1.
30	2
31	-3.96017 -2.48928 0.432671 0.1 1. 1. 1.
32	2
33	3.23013 0.593821 0.484471 0.1 1. 1. 1.
34	2
35	3.14803 0.889821 -1.96833 0.1 1. 1. 1.
36	2
37	-3.79507 0.418021 0.498371 0.1 1. 1. 1.
38	2
39	3.36023 1.76962 1.45487 0.1 1. 1. 1.
40	2
41	3.78273 1.01752 -0.849429 0.1 1. 1. 1.
42	2
43	4.07093 -0.563879 1.01767 0.1 1. 1. 1.
44	2
45	-3.81397 1.77692 -0.204329 0.1 1. 1. 1.
46	2
47	5.17783 1.62112 -0.842829 0.1 1. 1. 1.
48	2
49	5.49863 -0.464179 0.482071 0.1 1. 1. 1.
50	2
51	-4.96867 2.61822 0.343171 0.1 1. 1. 1.
52	2
53	5.93083 0.990421 0.337371 0.1 1. 1. 1.
54	2
55	-4.98757 3.97722 -0.359529 0.1 1. 1. 1.
56	2
57	-6.29237 1.89422 0.0890712 0.1 1. 1. 1.
58	2
59	7.33693 1.04442 0.0886712 0.1 1. 1. 1.
60	2
61	0.790434 -3.69418 1.29027 0.1 1. 1. 1.
62	2
63	0.917634 -3.66448 -0.484829 0.1 1. 1. 1.
64	2
65	1.92773 -2.57738 0.498071 0.1 1. 1. 1.
66	2
67	-0.574266 -0.203779 -0.824729 0.1 1. 1. 1.
68	2
69	-1.52417 -3.64138 0.503471 0.1 1. 1. 1.
70	2
71	-0.759066 -0.265179 1.48487 0.1 1. 1. 1.
72	2
73	-0.287266 -1.67078 2.48017 0.1 1. 1. 1.
74	2
75	2.19193 -1.51408 -0.867629 0.1 1. 1. 1.
76	2
77	-0.573766 -1.42458 -2.91753 0.1 1. 1. 1.
78	2
79	0.450934 -2.72908 -2.23353 0.1 1. 1. 1.
80	2
81	-2.45927 -1.63678 1.72157 0.1 1. 1. 1.
82	2
83	-1.62867 -3.74268 -1.79493 0.1 1. 1. 1.
84	2
85	-2.49667 -2.18078 -1.79993 0.1 1. 1. 1.
86	2
87	1.46453 0.112321 2.50927 0.1 1. 1. 1.
88	2
89	2.06173 -1.39848 1.79787 0.1 1. 1. 1.
90	2
91	1.15633 1.11082 0.326671 0.1 1. 1. 1.
92	2
93	1.76663 -0.360379 -2.99373 0.1 1. 1. 1.
94	2
95	1.03283 1.01972 -2.14533 0.1 1. 1. 1.
96	2
97	-1.69727 0.0925205 0.131971 0.1 1. 1. 1.
98	2
99	-2.77417 -0.570279 -1.12083 0.1 1. 1. 1.
100	2
101	-4.75167 -1.93408 0.935971 0.1 1. 1. 1.
102	2
103	-4.17327 -2.53828 -0.635229 0.1 1. 1. 1.
104	2
105	-3.90927 -3.49908 0.839771 0.1 1. 1. 1.
106	2
107	3.62023 1.25552 -2.86813 0.1 1. 1. 1.
108	2
109	-4.73807 -0.0977795 0.317371 0.1 1. 1. 1.
110	2
111	-3.66127 0.565021 1.57007 0.1 1. 1. 1.
112	2
113	3.24233 1.41142 2.47757 0.1 1. 1. 1.
114	2
115	4.34293 2.22742 1.34117 0.1 1. 1. 1.
116	2
117	2.58823 2.50762 1.23707 0.1 1. 1. 1.
118	2
119	4.08983 -0.525479 2.10687 0.1 1. 1. 1.
120	2
121	3.62993 -1.50808 0.698371 0.1 1. 1. 1.
122	2
123	-2.87097 2.29272 -0.0233288 0.1 1. 1. 1.
124	2
125	-3.94777 1.63002 -1.27603 0.1 1. 1. 1.
126	2
127	5.68853 1.38852 -1.77723 0.1 1. 1. 1.
128	2
129	5.11553 2.70122 -0.710229 0.1 1. 1. 1.
130	2
131	6.17523 -0.969279 1.17127 0.1 1. 1. 1.
132	2
133	5.55043 -0.952879 -0.490929 0.1 1. 1. 1.
134	2
135	-4.83487 2.76522 1.41487 0.1 1. 1. 1.
136	2
137	5.70193 1.54062 1.25007 0.1 1. 1. 1.
138	2
139	-5.81017 4.57652 0.0304712 0.1 1. 1. 1.
140	2
141	-4.04457 4.49292 -0.178529 0.1 1. 1. 1.
142	2
143	-5.12137 3.83022 -1.43123 0.1 1. 1. 1.
144	2
145	-6.27887 0.926121 0.589671 0.1 1. 1. 1.
146	2
147	-7.11497 2.49352 0.479071 0.1 1. 1. 1.
148	2
149	-6.42617 1.74722 -0.982629 0.1 1. 1. 1.
150	2
151	7.56833 1.97852 -0.00632877 0.1 1. 1. 1.
152	# All tesselation triangles
153	8
154	25. -1. 1. 1. 1. 0.0 0 0 0 2
155	SOLID 1.0 0.0 0.0
156	BACKFACE 0.3 0.3 1.0 0 0
157	1
158	7.33693 1.04442 0.0886712 5.68853 1.38852 -1.77723 7.56833 1.97852 -0.00632877 1. 0. 0.
159	1
160	7.33693 1.04442 0.0886712 5.68853 1.38852 -1.77723 5.55043 -0.952879 -0.490929 1. 0. 0.
161	1
162	7.33693 1.04442 0.0886712 6.17523 -0.969279 1.17127 5.55043 -0.952879 -0.490929 1. 0. 0.
163	1
164	3.62023 1.25552 -2.86813 5.68853 1.38852 -1.77723 5.55043 -0.952879 -0.490929 1. 0. 0.
165	1
166	1.76663 -0.360379 -2.99373 3.62023 1.25552 -2.86813 5.55043 -0.952879 -0.490929 1. 0. 0.
167	1
168	2.19193 -1.51408 -0.867629 1.76663 -0.360379 -2.99373 5.55043 -0.952879 -0.490929 1. 0. 0.
169	1
170	2.19193 -1.51408 -0.867629 0.450934 -2.72908 -2.23353 1.76663 -0.360379 -2.99373 1. 0. 0.
171	1
172	0.917634 -3.66448 -0.484829 2.19193 -1.51408 -0.867629 0.450934 -2.72908 -2.23353 1. 0. 0.
173	1
174	0.917634 -3.66448 -0.484829 2.19193 -1.51408 -0.867629 5.55043 -0.952879 -0.490929 1. 0. 0.
175	1
176	0.917634 -3.66448 -0.484829 1.92773 -2.57738 0.498071 5.55043 -0.952879 -0.490929 1. 0. 0.
177	1
178	1.92773 -2.57738 0.498071 3.62993 -1.50808 0.698371 5.55043 -0.952879 -0.490929 1. 0. 0.
179	1
180	3.62993 -1.50808 0.698371 6.17523 -0.969279 1.17127 5.55043 -0.952879 -0.490929 1. 0. 0.
181	1
182	0.790434 -3.69418 1.29027 0.917634 -3.66448 -0.484829 1.92773 -2.57738 0.498071 1. 0. 0.
183	1
184	0.790434 -3.69418 1.29027 1.92773 -2.57738 0.498071 3.62993 -1.50808 0.698371 1. 0. 0.
185	1
186	0.790434 -3.69418 1.29027 2.06173 -1.39848 1.79787 3.62993 -1.50808 0.698371 1. 0. 0.
187	1
188	2.06173 -1.39848 1.79787 4.08983 -0.525479 2.10687 3.62993 -1.50808 0.698371 1. 0. 0.
189	1
190	4.08983 -0.525479 2.10687 3.62993 -1.50808 0.698371 6.17523 -0.969279 1.17127 1. 0. 0.
191	1
192	0.790434 -3.69418 1.29027 -0.287266 -1.67078 2.48017 2.06173 -1.39848 1.79787 1. 0. 0.
193	1
194	-0.287266 -1.67078 2.48017 1.46453 0.112321 2.50927 2.06173 -1.39848 1.79787 1. 0. 0.
195	1
196	1.46453 0.112321 2.50927 2.06173 -1.39848 1.79787 4.08983 -0.525479 2.10687 1. 0. 0.
197	1
198	1.46453 0.112321 2.50927 3.24233 1.41142 2.47757 4.08983 -0.525479 2.10687 1. 0. 0.
199	1
200	3.24233 1.41142 2.47757 4.08983 -0.525479 2.10687 5.70193 1.54062 1.25007 1. 0. 0.
201	1
202	4.08983 -0.525479 2.10687 6.17523 -0.969279 1.17127 5.70193 1.54062 1.25007 1. 0. 0.
203	1
204	7.33693 1.04442 0.0886712 6.17523 -0.969279 1.17127 5.70193 1.54062 1.25007 1. 0. 0.
205	1
206	7.33693 1.04442 0.0886712 5.70193 1.54062 1.25007 7.56833 1.97852 -0.00632877 1. 0. 0.
207	1
208	3.24233 1.41142 2.47757 4.34293 2.22742 1.34117 5.70193 1.54062 1.25007 1. 0. 0.
209	1
210	3.24233 1.41142 2.47757 4.34293 2.22742 1.34117 2.58823 2.50762 1.23707 1. 0. 0.
211	1
212	4.34293 2.22742 1.34117 2.58823 2.50762 1.23707 5.11553 2.70122 -0.710229 1. 0. 0.
213	1
214	4.34293 2.22742 1.34117 5.11553 2.70122 -0.710229 7.56833 1.97852 -0.00632877 1. 0. 0.
215	1
216	4.34293 2.22742 1.34117 5.70193 1.54062 1.25007 7.56833 1.97852 -0.00632877 1. 0. 0.
217	1
218	1.46453 0.112321 2.50927 3.24233 1.41142 2.47757 2.58823 2.50762 1.23707 1. 0. 0.
219	1
220	1.46453 0.112321 2.50927 2.58823 2.50762 1.23707 -2.87097 2.29272 -0.0233288 1. 0. 0.
221	1
222	-0.759066 -0.265179 1.48487 1.46453 0.112321 2.50927 -2.87097 2.29272 -0.0233288 1. 0. 0.
223	1
224	-0.759066 -0.265179 1.48487 -3.66127 0.565021 1.57007 -2.87097 2.29272 -0.0233288 1. 0. 0.
225	1
226	-3.66127 0.565021 1.57007 -2.87097 2.29272 -0.0233288 -4.83487 2.76522 1.41487 1. 0. 0.
227	1
228	-2.87097 2.29272 -0.0233288 -4.83487 2.76522 1.41487 -4.04457 4.49292 -0.178529 1. 0. 0.
229	1
230	2.58823 2.50762 1.23707 -2.87097 2.29272 -0.0233288 -4.04457 4.49292 -0.178529 1. 0. 0.
231	1
232	-0.759066 -0.265179 1.48487 -0.287266 -1.67078 2.48017 -3.66127 0.565021 1.57007 1. 0. 0.
233	1
234	-0.759066 -0.265179 1.48487 -0.287266 -1.67078 2.48017 1.46453 0.112321 2.50927 1. 0. 0.
235	1
236	-0.287266 -1.67078 2.48017 -2.45927 -1.63678 1.72157 -3.66127 0.565021 1.57007 1. 0. 0.
237	1
238	-2.45927 -1.63678 1.72157 -4.75167 -1.93408 0.935971 -3.66127 0.565021 1.57007 1. 0. 0.
239	1
240	-4.75167 -1.93408 0.935971 -3.66127 0.565021 1.57007 -6.27887 0.926121 0.589671 1. 0. 0.
241	1
242	-3.66127 0.565021 1.57007 -4.83487 2.76522 1.41487 -6.27887 0.926121 0.589671 1. 0. 0.
243	1
244	-4.83487 2.76522 1.41487 -6.27887 0.926121 0.589671 -7.11497 2.49352 0.479071 1. 0. 0.
245	1
246	-2.45927 -1.63678 1.72157 -4.75167 -1.93408 0.935971 -3.90927 -3.49908 0.839771 1. 0. 0.
247	1
248	-1.52417 -3.64138 0.503471 -2.45927 -1.63678 1.72157 -3.90927 -3.49908 0.839771 1. 0. 0.
249	1
250	-1.52417 -3.64138 0.503471 -0.287266 -1.67078 2.48017 -2.45927 -1.63678 1.72157 1. 0. 0.
251	1
252	0.790434 -3.69418 1.29027 -1.52417 -3.64138 0.503471 -0.287266 -1.67078 2.48017 1. 0. 0.
253	1
254	2.58823 2.50762 1.23707 -2.87097 2.29272 -0.0233288 -4.04457 4.49292 -0.178529 1. 0. 0.
255	1
256	1.15633 1.11082 0.326671 2.58823 2.50762 1.23707 -2.87097 2.29272 -0.0233288 1. 0. 0.
257	1
258	1.15633 1.11082 0.326671 1.03283 1.01972 -2.14533 -2.87097 2.29272 -0.0233288 1. 0. 0.
259	1
260	1.15633 1.11082 0.326671 1.03283 1.01972 -2.14533 2.58823 2.50762 1.23707 1. 0. 0.
261	1
262	1.03283 1.01972 -2.14533 2.58823 2.50762 1.23707 5.11553 2.70122 -0.710229 1. 0. 0.
263	1
264	1.03283 1.01972 -2.14533 3.62023 1.25552 -2.86813 5.11553 2.70122 -0.710229 1. 0. 0.
265	1
266	-4.83487 2.76522 1.41487 -5.81017 4.57652 0.0304712 -4.04457 4.49292 -0.178529 1. 0. 0.
267	1
268	-4.83487 2.76522 1.41487 -5.81017 4.57652 0.0304712 -7.11497 2.49352 0.479071 1. 0. 0.
269	1
270	1.03283 1.01972 -2.14533 -2.87097 2.29272 -0.0233288 -3.94777 1.63002 -1.27603 1. 0. 0.
271	1
272	-2.87097 2.29272 -0.0233288 -3.94777 1.63002 -1.27603 -4.04457 4.49292 -0.178529 1. 0. 0.
273	1
274	-3.94777 1.63002 -1.27603 -4.04457 4.49292 -0.178529 -5.12137 3.83022 -1.43123 1. 0. 0.
275	1
276	-0.573766 -1.42458 -2.91753 1.03283 1.01972 -2.14533 -3.94777 1.63002 -1.27603 1. 0. 0.
277	1
278	-0.573766 -1.42458 -2.91753 1.76663 -0.360379 -2.99373 1.03283 1.01972 -2.14533 1. 0. 0.
279	1
280	1.76663 -0.360379 -2.99373 1.03283 1.01972 -2.14533 3.62023 1.25552 -2.86813 1. 0. 0.
281	1
282	-0.573766 -1.42458 -2.91753 -2.77417 -0.570279 -1.12083 -3.94777 1.63002 -1.27603 1. 0. 0.
283	1
284	-0.573766 -1.42458 -2.91753 -2.49667 -2.18078 -1.79993 -2.77417 -0.570279 -1.12083 1. 0. 0.
285	1
286	-2.49667 -2.18078 -1.79993 -2.77417 -0.570279 -1.12083 -3.94777 1.63002 -1.27603 1. 0. 0.
287	1
288	-2.49667 -2.18078 -1.79993 -4.17327 -2.53828 -0.635229 -3.94777 1.63002 -1.27603 1. 0. 0.
289	1
290	-4.17327 -2.53828 -0.635229 -3.94777 1.63002 -1.27603 -6.42617 1.74722 -0.982629 1. 0. 0.
291	1
292	-3.94777 1.63002 -1.27603 -5.12137 3.83022 -1.43123 -6.42617 1.74722 -0.982629 1. 0. 0.
293	1
294	-0.573766 -1.42458 -2.91753 -1.62867 -3.74268 -1.79493 -2.49667 -2.18078 -1.79993 1. 0. 0.
295	1
296	-0.573766 -1.42458 -2.91753 0.450934 -2.72908 -2.23353 -1.62867 -3.74268 -1.79493 1. 0. 0.
297	1
298	-0.573766 -1.42458 -2.91753 0.450934 -2.72908 -2.23353 1.76663 -0.360379 -2.99373 1. 0. 0.
299	1
300	-1.62867 -3.74268 -1.79493 -2.49667 -2.18078 -1.79993 -4.17327 -2.53828 -0.635229 1. 0. 0.
301	1
302	-1.62867 -3.74268 -1.79493 -4.17327 -2.53828 -0.635229 -3.90927 -3.49908 0.839771 1. 0. 0.
303	1
304	-1.52417 -3.64138 0.503471 -1.62867 -3.74268 -1.79493 -3.90927 -3.49908 0.839771 1. 0. 0.
305	1
306	0.917634 -3.66448 -0.484829 -1.52417 -3.64138 0.503471 -1.62867 -3.74268 -1.79493 1. 0. 0.
307	1
308	0.790434 -3.69418 1.29027 0.917634 -3.66448 -0.484829 -1.52417 -3.64138 0.503471 1. 0. 0.
309	1
310	0.917634 -3.66448 -0.484829 0.450934 -2.72908 -2.23353 -1.62867 -3.74268 -1.79493 1. 0. 0.
311	1
312	-4.75167 -1.93408 0.935971 -4.17327 -2.53828 -0.635229 -3.90927 -3.49908 0.839771 1. 0. 0.
313	1
314	-4.75167 -1.93408 0.935971 -4.17327 -2.53828 -0.635229 -6.27887 0.926121 0.589671 1. 0. 0.
315	1
316	-4.17327 -2.53828 -0.635229 -6.27887 0.926121 0.589671 -6.42617 1.74722 -0.982629 1. 0. 0.
317	1
318	-6.27887 0.926121 0.589671 -7.11497 2.49352 0.479071 -6.42617 1.74722 -0.982629 1. 0. 0.
319	1
320	3.62023 1.25552 -2.86813 5.68853 1.38852 -1.77723 5.11553 2.70122 -0.710229 1. 0. 0.
321	1
322	5.68853 1.38852 -1.77723 5.11553 2.70122 -0.710229 7.56833 1.97852 -0.00632877 1. 0. 0.
323	1
324	-5.12137 3.83022 -1.43123 -7.11497 2.49352 0.479071 -6.42617 1.74722 -0.982629 1. 0. 0.
325	1
326	-5.81017 4.57652 0.0304712 -5.12137 3.83022 -1.43123 -7.11497 2.49352 0.479071 1. 0. 0.
327	1
328	-5.81017 4.57652 0.0304712 -4.04457 4.49292 -0.178529 -5.12137 3.83022 -1.43123 1. 0. 0.
329	9
330	# terminating special property
331	# current virtual sphere
332	8
333	25.0 0.6 -1.0 -1.0 -1.0 0.2 0 0 0 0
334	2
335	-4.99203 4.29989 -0.526429 5 1 0 0
336	9
337	terminating special property

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