source: tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data@ 646f73

AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion StoppableMakroAction stable
Last change on this file since 646f73 was 90ece9, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

TESTFIX: Fixes to Python tests due to changed anneal() and modified way of trajectory steps usage.
  • Property mode set to 100644
File size: 4.4 KB
RevLine 
[075357]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
[90ece9]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
[075357]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
[90ece9]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 5.97149 10 10 0 0 0 -0.0379738 0 0 2 0 0 0
16C 2 7.49973 10 10 0 0 0 -0.0373017 0 0 1 3 0 0
17C 3 8.95748 10 10 0 0 0 0.150588 0 0 2 4 0 0
18C 4 10.6998 10 10 0 0 0 -0.0373705 0 0 3 5 0 0
19C 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
21C 1 5.93924 10 10 0 0 0 -0.0255169 0 0 2 0 0 0
22C 2 7.49102 10 10 0 0 0 -0.00179391 0 0 1 3 0 0
23C 3 9.03941 10 10 0 0 0 0.054664 0 0 2 4 0 0
24C 4 10.6911 10 10 0 0 0 -0.00189975 0 0 3 5 0 0
25C 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
27C 1 5.90802 10 10 0 0 0 -0.0043763 0 0 2 0 0 0
28C 2 7.49975 10 10 0 0 0 -0.00381008 0 0 1 3 0 0
29C 3 9.08428 10 10 0 0 0 0.0163992 0 0 2 4 0 0
30C 4 10.6998 10 10 0 0 0 -0.00376774 0 0 3 5 0 0
31C 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
33C 1 5.90803 10 10 0 0 0 -0.00860971 0 0 2 0 0 0
34C 2 7.49176 10 10 0 0 0 0.013748 0 0 1 3 0 0
35C 3 9.10147 10 10 0 0 0 -0.0107846 0 0 2 4 0 0
36C 4 10.6908 10 10 0 0 0 0.0146953 0 0 3 5 0 0
37C 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
39C 1 5.90707 10 10 0 0 0 -0.00627604 0 0 2 0 0 0
40C 2 7.49521 10 10 0 0 0 0.00658296 0 0 1 3 0 0
41C 3 9.09579 10 10 0 0 0 -0.000672055 0 0 2 4 0 0
42C 4 10.6951 10 10 0 0 0 0.00660942 0 0 3 5 0 0
43C 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
45C 1 5.90506 10 10 0 0 0 -0.0041805 0 0 2 0 0 0
46C 2 7.49716 10 10 0 0 0 0.00328619 0 0 1 3 0 0
47C 3 9.09547 10 10 0 0 0 0.0018627 0 0 2 4 0 0
48C 4 10.6973 10 10 0 0 0 0.00310627 0 0 3 5 0 0
49C 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
51C 1 5.90296 10 10 0 0 0 -0.00220138 0 0 2 0 0 0
52C 2 7.4988 10 10 0 0 0 0.00074614 0 0 1 3 0 0
53C 3 9.09605 10 10 0 0 0 0.00296339 0 0 2 4 0 0
54C 4 10.6989 10 10 0 0 0 0.000820225 0 0 3 5 0 0
55C 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
57C 1 5.90167 10 10 0 0 0 -0.00123827 0 0 2 0 0 0
58C 2 7.49933 10 10 0 0 0 0.00026988 0 0 1 3 0 0
59C 3 9.0975 10 10 0 0 0 0.00207967 0 0 2 4 0 0
[441d40]60C 4 10.6996 10 10 0 0 0 0.000158753 0 0 3 5 0 0
[90ece9]61C 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
63C 1 5.90028 10 10 0 0 0 -0.00041805 0 0 2 0 0 0
64C 2 7.49949 10 10 0 0 0 0.000719681 0 0 1 3 0 0
65C 3 9.10006 10 10 0 0 0 -0.000545053 0 0 2 4 0 0
66C 4 10.6996 10 10 0 0 0 0.000772599 0 0 3 5 0 0
67C 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
69C 1 5.90018 10 10 0 0 0 -0.000158753 0 0 2 0 0 0
70C 2 7.49988 10 10 0 0 0 0.00014817 0 0 1 3 0 0
71C 3 9.09986 10 10 0 0 0 -2.11671e-05 0 0 2 4 0 0
72C 4 10.6998 10 10 0 0 0 0.000296339 0 0 3 5 0 0
73C 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
75C 1 5.90014 10 10 0 0 0 -9.52519e-05 0 0 2 0 0 0
76C 2 7.49996 10 10 0 0 0 4.7626e-05 0 0 1 3 0 0
77C 3 9.09987 10 10 0 0 0 6.35013e-05 0 0 2 4 0 0
78C 4 10.6999 10 10 0 0 0 0.000142878 0 0 3 5 0 0
79C 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
81C 1 5.90011 10 10 0 0 0 -5.82095e-05 0 0 2 0 0 0
[441d40]82C 2 7.5 10 10 0 0 0 0 0 0 1 3 0 0
[90ece9]83C 3 9.09989 10 10 0 0 0 0.000116419 0 0 2 4 0 0
[441d40]84C 4 10.7 10 10 0 0 0 -5.29177e-06 0 0 3 5 0 0
[90ece9]85C 5 12.3001 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 0
[441d40]86# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
[90ece9]87C 1 5.90008 10 10 0 0 0 -4.23342e-05 0 0 2 0 0 0
88C 2 7.5 10 10 0 0 0 5.29177e-06 0 0 1 3 0 0
89C 3 9.09993 10 10 0 0 0 7.40848e-05 0 0 2 4 0 0
90C 4 10.7 10 10 0 0 0 -3.70424e-05 0 0 3 5 0 0
[441d40]91C 5 12.3 10 10 0 0 0 1.35525e-21 0 0 4 0 0 0
[90ece9]92# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
93C 1 5.90004 10 10 0 0 0 0 0 0 2 0 0 0
94C 2 7.50001 10 10 0 0 0 0 0 0 1 3 0 0
95C 3 9.09999 10 10 0 0 0 0 0 0 2 4 0 0
96C 4 10.6999 10 10 0 0 0 0 0 0 3 5 0 0
97C 5 12.3 10 10 0 0 0 0 0 0 4 0 0 0
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