source: tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data@ bd19c1

Candidate_v1.6.1 Candidate_v1.7.0 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion stable
Last change on this file since bd19c1 was bd19c1, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

Capping BB update step at 0.2 and general BB stepwidth at maximum of 1.

  • TESTFIX: Python regression tests on ForceAnnealing for five carbon have been modified. With bondgraph results are not as good as before.
  • Property mode set to 100644
File size: 4.4 KB
Line 
1# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
2# Box 20 0 0 0 20 0 0 0 20
3C 1 6 10 10 0 0 0 0 0 0 2 0 0 0
4C 2 7.6 10 10 0 0 0 -0.264589 0 0 1 3 0 0
5C 3 8.7 10 10 0 0 0 0.529177 0 0 2 4 0 0
6C 4 10.8 10 10 0 0 0 -0.264589 0 0 3 5 0 0
7C 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
9C 1 6 10 10 0 0 0 -0.014002 0 0 2 0 0 0
10C 2 7.57354 10 10 0 0 0 -0.208581 0 0 1 3 0 0
11C 3 8.75292 10 10 0 0 0 0.445144 0 0 2 4 0 0
12C 4 10.7735 10 10 0 0 0 -0.208538 0 0 3 5 0 0
13C 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
15C 1 5.9986 10 10 0 0 0 -0.065401 0 0 2 0 0 0
16C 2 7.47501 10 10 0 0 0 0.0432973 0 0 1 3 0 0
17C 3 9.03324 10 10 0 0 0 0.0442551 0 0 2 4 0 0
18C 4 10.6751 10 10 0 0 0 0.043202 0 0 3 5 0 0
19C 5 12.3986 10 10 0 0 0 -0.0653534 0 0 4 0 0 0
20# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
21C 1 5.99682 10 10 0 0 0 -0.0555001 0 0 2 0 0 0
22C 2 7.49194 10 10 0 0 0 0.0408101 0 0 1 3 0 0
23C 3 9.06418 10 10 0 0 0 0.0294117 0 0 2 4 0 0
24C 4 10.692 10 10 0 0 0 0.0407361 0 0 3 5 0 0
25C 5 12.3968 10 10 0 0 0 -0.0554578 0 0 4 0 0 0
26# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
27C 1 5.98683 10 10 0 0 0 -0.0286179 0 0 2 0 0 0
28C 2 7.53275 10 10 0 0 0 0.00789532 0 0 1 3 0 0
29C 3 9.09359 10 10 0 0 0 0.0414187 0 0 2 4 0 0
30C 4 10.7327 10 10 0 0 0 0.00793237 0 0 3 5 0 0
31C 5 12.3868 10 10 0 0 0 -0.0286285 0 0 4 0 0 0
32# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
33C 1 5.9762 10 10 0 0 0 -0.0188123 0 0 2 0 0 0
34C 2 7.54065 10 10 0 0 0 0.0158277 0 0 1 3 0 0
35C 3 9.13501 10 10 0 0 0 0.00599558 0 0 2 4 0 0
36C 4 10.7407 10 10 0 0 0 0.0157219 0 0 3 5 0 0
37C 5 12.3761 10 10 0 0 0 -0.0187329 0 0 4 0 0 0
38# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
39C 1 5.95739 10 10 0 0 0 -0.000523885 0 0 2 0 0 0
40C 2 7.5564 10 10 0 0 0 -0.00762015 0 0 1 3 0 0
41C 3 9.14101 10 10 0 0 0 0.0162881 0 0 2 4 0 0
42C 4 10.7564 10 10 0 0 0 -0.00761486 0 0 3 5 0 0
43C 5 12.3574 10 10 0 0 0 -0.000529177 0 0 4 0 0 0
44# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
45C 1 5.95686 10 10 0 0 0 -0.00295281 0 0 2 0 0 0
46C 2 7.55128 10 10 0 0 0 0.00253476 0 0 1 3 0 0
47C 3 9.15049 10 10 0 0 0 0.000846684 0 0 2 4 0 0
48C 4 10.7513 10 10 0 0 0 0.00253476 0 0 3 5 0 0
49C 5 12.3569 10 10 0 0 0 -0.00296339 0 0 4 0 0 0
50# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
51C 1 5.95623 10 10 0 0 0 -0.00194208 0 0 2 0 0 0
52C 2 7.55256 10 10 0 0 0 0.00112186 0 0 1 3 0 0
53C 3 9.15101 10 10 0 0 0 0.0016087 0 0 2 4 0 0
54C 4 10.7525 10 10 0 0 0 0.00116948 0 0 3 5 0 0
55C 5 12.3562 10 10 0 0 0 -0.00195796 0 0 4 0 0 0
56# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
57C 1 5.955 10 10 0 0 0 -0.000751432 0 0 2 0 0 0
58C 2 7.55358 10 10 0 0 0 -2.64589e-05 0 0 1 3 0 0
59C 3 9.15211 10 10 0 0 0 0.00156636 0 0 2 4 0 0
60C 4 10.7536 10 10 0 0 0 -4.7626e-05 0 0 3 5 0 0
61C 5 12.355 10 10 0 0 0 -0.000740848 0 0 4 0 0 0
62# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
63C 1 5.95425 10 10 0 0 0 -0.000370424 0 0 2 0 0 0
64C 2 7.55355 10 10 0 0 0 0.000439217 0 0 1 3 0 0
65C 3 9.15368 10 10 0 0 0 -0.000111127 0 0 2 4 0 0
66C 4 10.7536 10 10 0 0 0 0.000359841 0 0 3 5 0 0
67C 5 12.3542 10 10 0 0 0 -0.000317506 0 0 4 0 0 0
68# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
69C 1 5.95388 10 10 0 0 0 -0.000164045 0 0 2 0 0 0
70C 2 7.55357 10 10 0 0 0 0.000169337 0 0 1 3 0 0
71C 3 9.15358 10 10 0 0 0 5.29177e-06 0 0 2 4 0 0
72C 4 10.7536 10 10 0 0 0 0.00014817 0 0 3 5 0 0
73C 5 12.3539 10 10 0 0 0 -0.000158753 0 0 4 0 0 0
74# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
75C 1 5.95372 10 10 0 0 0 -6.8793e-05 0 0 2 0 0 0
76C 2 7.55359 10 10 0 0 0 6.35013e-05 0 0 1 3 0 0
77C 3 9.15358 10 10 0 0 0 6.8793e-05 0 0 2 4 0 0
78C 4 10.7537 10 10 0 0 0 -1.05835e-05 0 0 3 5 0 0
79C 5 12.3538 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 0
80# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
81C 1 5.95365 10 10 0 0 0 -2.64589e-05 0 0 2 0 0 0
82C 2 7.5536 10 10 0 0 0 2.11671e-05 0 0 1 3 0 0
83C 3 9.15359 10 10 0 0 0 6.35013e-05 0 0 2 4 0 0
84C 4 10.7537 10 10 0 0 0 -5.82095e-05 0 0 3 5 0 0
85C 5 12.3537 10 10 0 0 0 1.35525e-21 0 0 4 0 0 0
86# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
87C 1 5.95362 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 0
88C 2 7.5536 10 10 0 0 0 3.70424e-05 0 0 1 3 0 0
89C 3 9.15365 10 10 0 0 0 2.03288e-21 0 0 2 4 0 0
90C 4 10.7537 10 10 0 0 0 -2.64589e-05 0 0 3 5 0 0
91C 5 12.3537 10 10 0 0 0 2.03288e-21 0 0 4 0 0 0
92# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
93C 1 5.95361 10 10 0 0 0 0 0 0 2 0 0 0
94C 2 7.55361 10 10 0 0 0 0 0 0 1 3 0 0
95C 3 9.15365 10 10 0 0 0 0 0 0 2 4 0 0
96C 4 10.7536 10 10 0 0 0 0 0 0 3 5 0 0
97C 5 12.3537 10 10 0 0 0 0 0 0 4 0 0 0
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