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five_carbon_test_bondgraph.data@ 90ece9

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AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision

Last change on this file since 90ece9 was 90ece9, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

TESTFIX: Fixes to Python tests due to changed anneal() and modified way of trajectory steps usage.

TESTS: Removed XFAIL from ForceAnnealing python tests.

Property mode set to 100644

File size: 4.4 KB

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1	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
2	# Box 20 0 0 0 20 0 0 0 20
3	C 1 6 10 10 0 0 0 0 0 0 2 0 0 0
4	C 2 7.6 10 10 0 0 0 -0.264589 0 0 1 3 0 0
5	C 3 8.7 10 10 0 0 0 0.529177 0 0 2 4 0 0
6	C 4 10.8 10 10 0 0 0 -0.264589 0 0 3 5 0 0
7	C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0
8	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
9	C 1 6 10 10 0 0 0 -0.014002 0 0 2 0 0 0
10	C 2 7.57354 10 10 0 0 0 -0.208581 0 0 1 3 0 0
11	C 3 8.75292 10 10 0 0 0 0.445144 0 0 2 4 0 0
12	C 4 10.7735 10 10 0 0 0 -0.208538 0 0 3 5 0 0
13	C 5 12.4 10 10 0 0 0 -0.0140232 0 0 4 0 0 0
14	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
15	C 1 5.97149 10 10 0 0 0 -0.0379738 0 0 2 0 0 0
16	C 2 7.49973 10 10 0 0 0 -0.0373017 0 0 1 3 0 0
17	C 3 8.95748 10 10 0 0 0 0.150588 0 0 2 4 0 0
18	C 4 10.6998 10 10 0 0 0 -0.0373705 0 0 3 5 0 0
19	C 5 12.3715 10 10 0 0 0 -0.037942 0 0 4 0 0 0
20	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
21	C 1 5.93924 10 10 0 0 0 -0.0255169 0 0 2 0 0 0
22	C 2 7.49102 10 10 0 0 0 -0.00179391 0 0 1 3 0 0
23	C 3 9.03941 10 10 0 0 0 0.054664 0 0 2 4 0 0
24	C 4 10.6911 10 10 0 0 0 -0.00189975 0 0 3 5 0 0
25	C 5 12.3392 10 10 0 0 0 -0.0254534 0 0 4 0 0 0
26	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
27	C 1 5.90802 10 10 0 0 0 -0.0043763 0 0 2 0 0 0
28	C 2 7.49975 10 10 0 0 0 -0.00381008 0 0 1 3 0 0
29	C 3 9.08428 10 10 0 0 0 0.0163992 0 0 2 4 0 0
30	C 4 10.6998 10 10 0 0 0 -0.00376774 0 0 3 5 0 0
31	C 5 12.3082 10 10 0 0 0 -0.00444509 0 0 4 0 0 0
32	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
33	C 1 5.90803 10 10 0 0 0 -0.00860971 0 0 2 0 0 0
34	C 2 7.49176 10 10 0 0 0 0.013748 0 0 1 3 0 0
35	C 3 9.10147 10 10 0 0 0 -0.0107846 0 0 2 4 0 0
36	C 4 10.6908 10 10 0 0 0 0.0146953 0 0 3 5 0 0
37	C 5 12.3079 10 10 0 0 0 -0.00904893 0 0 4 0 0 0
38	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
39	C 1 5.90707 10 10 0 0 0 -0.00627604 0 0 2 0 0 0
40	C 2 7.49521 10 10 0 0 0 0.00658296 0 0 1 3 0 0
41	C 3 9.09579 10 10 0 0 0 -0.000672055 0 0 2 4 0 0
42	C 4 10.6951 10 10 0 0 0 0.00660942 0 0 3 5 0 0
43	C 5 12.3069 10 10 0 0 0 -0.00624429 0 0 4 0 0 0
44	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
45	C 1 5.90506 10 10 0 0 0 -0.0041805 0 0 2 0 0 0
46	C 2 7.49716 10 10 0 0 0 0.00328619 0 0 1 3 0 0
47	C 3 9.09547 10 10 0 0 0 0.0018627 0 0 2 4 0 0
48	C 4 10.6973 10 10 0 0 0 0.00310627 0 0 3 5 0 0
49	C 5 12.305 10 10 0 0 0 -0.00407466 0 0 4 0 0 0
50	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
51	C 1 5.90296 10 10 0 0 0 -0.00220138 0 0 2 0 0 0
52	C 2 7.4988 10 10 0 0 0 0.00074614 0 0 1 3 0 0
53	C 3 9.09605 10 10 0 0 0 0.00296339 0 0 2 4 0 0
54	C 4 10.6989 10 10 0 0 0 0.000820225 0 0 3 5 0 0
55	C 5 12.3033 10 10 0 0 0 -0.00232838 0 0 4 0 0 0
56	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
57	C 1 5.90167 10 10 0 0 0 -0.00123827 0 0 2 0 0 0
58	C 2 7.49933 10 10 0 0 0 0.00026988 0 0 1 3 0 0
59	C 3 9.0975 10 10 0 0 0 0.00207967 0 0 2 4 0 0
60	C 4 10.6996 10 10 0 0 0 0.000158753 0 0 3 5 0 0
61	C 5 12.302 10 10 0 0 0 -0.00127003 0 0 4 0 0 0
62	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
63	C 1 5.90028 10 10 0 0 0 -0.00041805 0 0 2 0 0 0
64	C 2 7.49949 10 10 0 0 0 0.000719681 0 0 1 3 0 0
65	C 3 9.10006 10 10 0 0 0 -0.000545053 0 0 2 4 0 0
66	C 4 10.6996 10 10 0 0 0 0.000772599 0 0 3 5 0 0
67	C 5 12.3006 10 10 0 0 0 -0.000529177 0 0 4 0 0 0
68	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
69	C 1 5.90018 10 10 0 0 0 -0.000158753 0 0 2 0 0 0
70	C 2 7.49988 10 10 0 0 0 0.00014817 0 0 1 3 0 0
71	C 3 9.09986 10 10 0 0 0 -2.11671e-05 0 0 2 4 0 0
72	C 4 10.6998 10 10 0 0 0 0.000296339 0 0 3 5 0 0
73	C 5 12.3003 10 10 0 0 0 -0.000264589 0 0 4 0 0 0
74	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
75	C 1 5.90014 10 10 0 0 0 -9.52519e-05 0 0 2 0 0 0
76	C 2 7.49996 10 10 0 0 0 4.7626e-05 0 0 1 3 0 0
77	C 3 9.09987 10 10 0 0 0 6.35013e-05 0 0 2 4 0 0
78	C 4 10.6999 10 10 0 0 0 0.000142878 0 0 3 5 0 0
79	C 5 12.3002 10 10 0 0 0 -0.000158753 0 0 4 0 0 0
80	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
81	C 1 5.90011 10 10 0 0 0 -5.82095e-05 0 0 2 0 0 0
82	C 2 7.5 10 10 0 0 0 0 0 0 1 3 0 0
83	C 3 9.09989 10 10 0 0 0 0.000116419 0 0 2 4 0 0
84	C 4 10.7 10 10 0 0 0 -5.29177e-06 0 0 3 5 0 0
85	C 5 12.3001 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 0
86	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
87	C 1 5.90008 10 10 0 0 0 -4.23342e-05 0 0 2 0 0 0
88	C 2 7.5 10 10 0 0 0 5.29177e-06 0 0 1 3 0 0
89	C 3 9.09993 10 10 0 0 0 7.40848e-05 0 0 2 4 0 0
90	C 4 10.7 10 10 0 0 0 -3.70424e-05 0 0 3 5 0 0
91	C 5 12.3 10 10 0 0 0 1.35525e-21 0 0 4 0 0 0
92	# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
93	C 1 5.90004 10 10 0 0 0 0 0 0 2 0 0 0
94	C 2 7.50001 10 10 0 0 0 0 0 0 1 3 0 0
95	C 3 9.09999 10 10 0 0 0 0 0 0 2 4 0 0
96	C 4 10.6999 10 10 0 0 0 0 0 0 3 5 0 0
97	C 5 12.3 10 10 0 0 0 0 0 0 4 0 0 0

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