source: tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data@ 4fc0ea

Candidate_v1.6.1 ChemicalSpaceEvaluator TremoloParser_IncreasedPrecision
Last change on this file since 4fc0ea was 4fc0ea, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

TESTFIX: Changes to various regression and Python tests because of modified output precision.

  • basically needed to change all .data files diff'ed against in tests.
  • TESTS: Removed XFAIL from all tests marked earlier as such.
  • TESTS: for the MolecularDynamics integration tests the ekin files have slightly changed but only in the last digits (typical relative error of 1e-5 at most).
  • Property mode set to 100644
File size: 4.9 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 -0.2645886245 0 0 1 3 0 0
5C 3 8.7 10 10 0 0 0 0.529177249 0 0 2 4 0 0
6C 4 10.8 10 10 0 0 0 -0.2645886245 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 -0.01400203001 0 0 2 0 0 0
10C 2 7.573541138 10 10 0 0 0 -0.2085805045 0 0 1 3 0 0
11C 3 8.752917725 10 10 0 0 0 0.4451439019 0 0 2 4 0 0
12C 4 10.77354114 10 10 0 0 0 -0.2085381703 0 0 3 5 0 0
13C 5 12.4 10 10 0 0 0 -0.0140231971 0 0 4 0 0 0
14# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
15C 1 5.971485332 10 10 0 0 0 -0.03797375939 0 0 2 0 0 0
16C 2 7.499725123 10 10 0 0 0 -0.03730170428 0 0 1 3 0 0
17C 3 8.957476845 10 10 0 0 0 0.1505879697 0 0 2 4 0 0
18C 4 10.6998099 10 10 0 0 0 -0.03737049732 0 0 3 5 0 0
19C 5 12.3715028 10 10 0 0 0 -0.03794200875 0 0 4 0 0 0
20# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
21C 1 5.939241577 10 10 0 0 0 -0.02551692695 0 0 2 0 0 0
22C 2 7.491024698 10 10 0 0 0 -0.001793910874 0 0 1 3 0 0
23C 3 9.039406675 10 10 0 0 0 0.05466400982 0 0 2 4 0 0
24C 4 10.69109008 10 10 0 0 0 -0.001899746324 0 0 3 5 0 0
25C 5 12.33923697 10 10 0 0 0 -0.02545342568 0 0 4 0 0 0
26# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
27C 1 5.908020821 10 10 0 0 0 -0.004376295849 0 0 2 0 0 0
28C 2 7.49974728 10 10 0 0 0 -0.003810076193 0 0 1 3 0 0
29C 3 9.084284251 10 10 0 0 0 0.01639920295 0 0 2 4 0 0
30C 4 10.69978801 10 10 0 0 0 -0.003767742013 0 0 3 5 0 0
31C 5 12.30815964 10 10 0 0 0 -0.004445088892 0 0 4 0 0 0
32# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
33C 1 5.90803068 10 10 0 0 0 -0.008609713841 0 0 2 0 0 0
34C 2 7.491755649 10 10 0 0 0 0.01374802493 0 0 1 3 0 0
35C 3 9.101466619 10 10 0 0 0 -0.01078463233 0 0 2 4 0 0
36C 4 10.69084448 10 10 0 0 0 0.0146952522 0 0 3 5 0 0
37C 5 12.30790257 10 10 0 0 0 -0.009048930958 0 0 4 0 0 0
38# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
39C 1 5.907068915 10 10 0 0 0 -0.006276042173 0 0 2 0 0 0
40C 2 7.495208175 10 10 0 0 0 0.006582964978 0 0 1 3 0 0
41C 3 9.095794373 10 10 0 0 0 -0.0006720551062 0 0 2 4 0 0
42C 4 10.69507011 10 10 0 0 0 0.00660942384 0 0 3 5 0 0
43C 5 12.30685843 10 10 0 0 0 -0.006244291538 0 0 4 0 0 0
44# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
45C 1 5.905058394 10 10 0 0 0 -0.004180500267 0 0 2 0 0 0
46C 2 7.497160285 10 10 0 0 0 0.003286190716 0 0 1 3 0 0
47C 3 9.095466647 10 10 0 0 0 0.001862703916 0 0 2 4 0 0
48C 4 10.69727546 10 10 0 0 0 0.003106270452 0 0 3 5 0 0
49C 5 12.30503922 10 10 0 0 0 -0.004074664817 0 0 4 0 0 0
50# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
51C 1 5.902962811 10 10 0 0 0 -0.002201377356 0 0 2 0 0 0
52C 2 7.49880335 10 10 0 0 0 0.0007461399211 0 0 1 3 0 0
53C 3 9.096052786 10 10 0 0 0 0.002963392594 0 0 2 4 0 0
54C 4 10.69892719 10 10 0 0 0 0.0008202247359 0 0 3 5 0 0
55C 5 12.30325386 10 10 0 0 0 -0.002328379896 0 0 4 0 0 0
56# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
57C 1 5.901665565 10 10 0 0 0 -0.001238274763 0 0 2 0 0 0
58C 2 7.499330448 10 10 0 0 0 0.000269880397 0 0 1 3 0 0
59C 3 9.097498397 10 10 0 0 0 0.002079666589 0 0 2 4 0 0
60C 4 10.69955305 10 10 0 0 0 0.0001587531747 0 0 3 5 0 0
61C 5 12.30195254 10 10 0 0 0 -0.001270025398 0 0 4 0 0 0
62# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
63C 1 5.90027892 10 10 0 0 0 -0.0004180500267 0 0 2 0 0 0
64C 2 7.499489304 10 10 0 0 0 0.0007196810586 0 0 1 3 0 0
65C 3 9.100061365 10 10 0 0 0 -0.0005450525665 0 0 2 4 0 0
66C 4 10.69957858 10 10 0 0 0 0.0007725987835 0 0 3 5 0 0
67C 5 12.30059183 10 10 0 0 0 -0.000529177249 0 0 4 0 0 0
68# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
69C 1 5.90017796 10 10 0 0 0 -0.0001587531747 0 0 2 0 0 0
70C 2 7.499883535 10 10 0 0 0 0.0001481696297 0 0 1 3 0 0
71C 3 9.09985546 10 10 0 0 0 -2.116708996e-05 0 0 2 4 0 0
72C 4 10.69977343 10 10 0 0 0 0.0002963392594 0 0 3 5 0 0
73C 5 12.30030962 10 10 0 0 0 -0.0002645886245 0 0 4 0 0 0
74# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
75C 1 5.900139903 10 10 0 0 0 -9.525190482e-05 0 0 2 0 0 0
76C 2 7.499963154 10 10 0 0 0 4.762595241e-05 0 0 1 3 0 0
77C 3 9.099865847 10 10 0 0 0 6.350126988e-05 0 0 2 4 0 0
78C 4 10.69987014 10 10 0 0 0 0.0001428778572 0 0 3 5 0 0
79C 5 12.30016096 10 10 0 0 0 -0.0001587531747 0 0 4 0 0 0
80# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
81C 1 5.900108534 10 10 0 0 0 -5.820949739e-05 0 0 2 0 0 0
82C 2 7.499997441 10 10 0 0 0 0 0 0 1 3 0 0
83C 3 9.099888801 10 10 0 0 0 0.0001164189948 0 0 2 4 0 0
84C 4 10.69995141 10 10 0 0 0 -5.29177249e-06 0 0 3 5 0 0
85C 5 12.30005382 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0
86# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
87C 1 5.900082776 10 10 0 0 0 -4.233417992e-05 0 0 2 0 0 0
88C 2 7.500003602 10 10 0 0 0 5.29177249e-06 0 0 1 3 0 0
89C 3 9.099933391 10 10 0 0 0 7.408481486e-05 0 0 2 4 0 0
90C 4 10.69995496 10 10 0 0 0 -3.704240743e-05 0 0 3 5 0 0
91C 5 12.30002527 10 10 0 0 0 1.355252716e-21 0 0 4 0 0 0
92# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
93C 1 5.90003685 10 10 0 0 0 0 0 0 2 0 0 0
94C 2 7.500007872 10 10 0 0 0 0 0 0 1 3 0 0
95C 3 9.099992352 10 10 0 0 0 0 0 0 2 4 0 0
96C 4 10.69994998 10 10 0 0 0 0 0 0 3 5 0 0
97C 5 12.30001295 10 10 0 0 0 0 0 0 4 0 0 0
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