source: tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data@ 038ccd

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 038ccd was 038ccd, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

TESTFIX: Needed to change ForceAnnealing Python and regression test due to not using velocity.

  • the position update is no longer stored as the atomic velocitz (hack) and therefore the post configuration files have changed.
  • TESTFIX: Removed XFAIL from regression test (and redo) and from Python test without bondgraph.
  • Property mode set to 100644
File size: 5.8 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
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
[038ccd]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
[075357]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
[038ccd]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 0.0968606 0 0 2 0 0 0
28C 2 7.76987 10 10 0 0 0 -0.226176 0 0 1 3 0 0
29C 3 9.1255 10 10 0 0 0 0.259281 0 0 2 4 0 0
30C 4 10.9711 10 10 0 0 0 -0.227493 0 0 3 5 0 0
31C 5 12.3868 10 10 0 0 0 0.0975274 0 0 4 0 0 0
32# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
33C 1 5.99167 10 10 0 0 0 -0.0302901 0 0 2 0 0 0
34C 2 7.53443 10 10 0 0 0 0.0621625 0 0 1 3 0 0
35C 3 9.19466 10 10 0 0 0 -0.0637606 0 0 2 4 0 0
36C 4 10.7344 10 10 0 0 0 0.0622101 0 0 3 5 0 0
37C 5 12.3917 10 10 0 0 0 -0.0303219 0 0 4 0 0 0
38# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
39C 1 5.99092 10 10 0 0 0 -0.00303219 0 0 2 0 0 0
40C 2 7.58519 10 10 0 0 0 0.000820225 0 0 1 3 0 0
41C 3 9.18101 10 10 0 0 0 0.00442921 0 0 2 4 0 0
42C 4 10.7852 10 10 0 0 0 0.000799058 0 0 3 5 0 0
43C 5 12.3909 10 10 0 0 0 -0.00301631 0 0 4 0 0 0
44# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
45C 1 5.99083 10 10 0 0 0 -0.00263001 0 0 2 0 0 0
46C 2 7.58586 10 10 0 0 0 8.99601e-05 0 0 1 3 0 0
47C 3 9.18106 10 10 0 0 0 0.00510127 0 0 2 4 0 0
48C 4 10.7859 10 10 0 0 0 3.17506e-05 0 0 3 5 0 0
49C 5 12.3908 10 10 0 0 0 -0.00259297 0 0 4 0 0 0
50# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
51C 1 5.99028 10 10 0 0 0 -0.00229134 0 0 2 0 0 0
52C 2 7.58595 10 10 0 0 0 -7.40848e-05 0 0 1 3 0 0
53C 3 9.18148 10 10 0 0 0 0.00470439 0 0 2 4 0 0
54C 4 10.7859 10 10 0 0 0 -1.05835e-05 0 0 3 5 0 0
55C 5 12.3903 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 5.98655 10 10 0 0 0 -0.000317506 0 0 2 0 0 0
58C 2 7.58595 10 10 0 0 0 0.000587387 0 0 1 3 0 0
59C 3 9.18646 10 10 0 0 0 -0.00056622 0 0 2 4 0 0
60C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0
61C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0
62# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
63C 1 5.98596 10 10 0 0 0 -5.29177e-06 0 0 2 0 0 0
64C 2 7.58595 10 10 0 0 0 0.000275172 0 0 1 3 0 0
65C 3 9.18646 10 10 0 0 0 -0.00056622 0 0 2 4 0 0
66C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0
67C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0
68# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
69C 1 5.98595 10 10 0 0 0 -9.48677e-21 0 0 2 0 0 0
70C 2 7.58595 10 10 0 0 0 0.00026988 0 0 1 3 0 0
71C 3 9.18646 10 10 0 0 0 -0.00056622 0 0 2 4 0 0
72C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0
73C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0
74# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
75C 1 5.98595 10 10 0 0 0 4.23342e-05 0 0 2 0 0 0
76C 2 7.58603 10 10 0 0 0 0.000185212 0 0 1 3 0 0
77C 3 9.18646 10 10 0 0 0 -0.000523885 0 0 2 4 0 0
78C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0
79C 5 12.3858 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 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0
82C 2 7.58621 10 10 0 0 0 -1.58753e-05 0 0 1 3 0 0
83C 3 9.18644 10 10 0 0 0 -0.000407466 0 0 2 4 0 0
84C 4 10.7859 10 10 0 0 0 0.000232838 0 0 3 5 0 0
85C 5 12.3858 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
87C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0
88C 2 7.58621 10 10 0 0 0 -5.82095e-05 0 0 1 3 0 0
89C 3 9.18636 10 10 0 0 0 -0.000322798 0 0 2 4 0 0
90C 4 10.7859 10 10 0 0 0 0.000190504 0 0 3 5 0 0
91C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0
92# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
93C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0
94C 2 7.58621 10 10 0 0 0 -0.000211671 0 0 1 3 0 0
95C 3 9.18607 10 10 0 0 0 3.70424e-05 0 0 2 4 0 0
96C 4 10.786 10 10 0 0 0 -6.8793e-05 0 0 3 5 0 0
97C 5 12.3858 10 10 0 0 0 0.000105835 0 0 4 0 0 0
98# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
99C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0
100C 2 7.58621 10 10 0 0 0 -0.000211671 0 0 1 3 0 0
101C 3 9.18607 10 10 0 0 0 3.70424e-05 0 0 2 4 0 0
102C 4 10.786 10 10 0 0 0 -6.8793e-05 0 0 3 5 0 0
103C 5 12.3858 10 10 0 0 0 0.000105835 0 0 4 0 0 0
104# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
105C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0
106C 2 7.58621 10 10 0 0 0 -0.000211671 0 0 1 3 0 0
107C 3 9.18607 10 10 0 0 0 3.70424e-05 0 0 2 4 0 0
108C 4 10.786 10 10 0 0 0 -6.8793e-05 0 0 3 5 0 0
109C 5 12.3858 10 10 0 0 0 0.000105835 0 0 4 0 0 0
110# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
111C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0
112C 2 7.58621 10 10 0 0 0 -0.000211671 0 0 1 3 0 0
113C 3 9.18607 10 10 0 0 0 3.70424e-05 0 0 2 4 0 0
114C 4 10.786 10 10 0 0 0 -6.8793e-05 0 0 3 5 0 0
115C 5 12.3858 10 10 0 0 0 0.000105835 0 0 4 0 0 0
116# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
117C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0
118C 2 7.58621 10 10 0 0 0 -0.000211671 0 0 1 3 0 0
119C 3 9.18607 10 10 0 0 0 3.70424e-05 0 0 2 4 0 0
120C 4 10.786 10 10 0 0 0 -6.8793e-05 0 0 3 5 0 0
121C 5 12.3858 10 10 0 0 0 0.000105835 0 0 4 0 0 0
122# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
123C 1 5.98595 10 10 0 0 0 0 0 0 2 0 0 0
124C 2 7.58621 10 10 0 0 0 0 0 0 1 3 0 0
125C 3 9.18607 10 10 0 0 0 0 0 0 2 4 0 0
126C 4 10.786 10 10 0 0 0 0 0 0 3 5 0 0
127C 5 12.3858 10 10 0 0 0 0 0 0 4 0 0 0
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