- Timestamp:
- Apr 10, 2018, 6:43:31 AM (7 years ago)
- Branches:
- 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
- Children:
- 8450da
- Parents:
- 0c4f24
- git-author:
- Frederik Heber <frederik.heber@…> (08/02/17 21:56:13)
- git-committer:
- Frederik Heber <frederik.heber@…> (04/10/18 06:43:31)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
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-
tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data
r0c4f24 r90ece9 2 2 # Box 20 0 0 0 20 0 0 0 20 3 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 00 0 1 3 0 05 C 3 8.7 10 10 0 0 0 0 0 0 2 4 0 06 C 4 10.8 10 10 0 0 0 00 0 3 5 0 04 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 7 C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 C 1 6 10 10 0 0 0 00 0 2 0 0 010 C 2 7.57354 10 10 0 0 0 -0.2 645890 0 1 3 0 011 C 3 8.75292 10 10 0 0 0 0. 5291770 0 2 4 0 012 C 4 10.7735 10 10 0 0 0 -0.2 645890 0 3 5 0 013 C 5 12.4 10 10 0 0 0 00 0 4 0 0 09 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 14 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 15 C 1 5.97149 10 10 0 0 0 -0.0 140020 0 2 0 0 016 C 2 7.49973 10 10 0 0 0 -0. 2085810 0 1 3 0 017 C 3 8.95748 10 10 0 0 0 0. 4451440 0 2 4 0 018 C 4 10.6998 10 10 0 0 0 -0. 2085380 0 3 5 0 019 C 5 12.3715 10 10 0 0 0 -0.0 140232 0 0 4 0 0 015 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 20 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 21 C 1 5.93924 10 10 0 0 0 -0.0 3797380 0 2 0 0 022 C 2 7.49102 10 10 0 0 0 -0.0 3730170 0 1 3 0 023 C 3 9.03941 10 10 0 0 0 0. 1505880 0 2 4 0 024 C 4 10.6911 10 10 0 0 0 -0.0 373705 0 0 3 5 0 025 C 5 12.3392 10 10 0 0 0 -0.0 379420 0 4 0 0 021 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 26 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 27 C 1 5.90802 10 10 0 0 0 -0.0 2551690 0 2 0 0 028 C 2 7.49975 10 10 0 0 0 -0.00 1793910 0 1 3 0 029 C 3 9.08428 10 10 0 0 0 0.0 546640 0 2 4 0 030 C 4 10.6998 10 10 0 0 0 -0.00 1899750 0 3 5 0 031 C 5 12.3082 10 10 0 0 0 -0.0 2545340 0 4 0 0 027 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 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.90803 10 10 0 0 0 -0.00 437630 0 2 0 0 034 C 2 7.49176 10 10 0 0 0 -0.00381008 0 0 1 3 0 035 C 3 9.10147 10 10 0 0 0 0.01639920 0 2 4 0 036 C 4 10.6908 10 10 0 0 0 -0.003767740 0 3 5 0 037 C 5 12.3079 10 10 0 0 0 -0.00 4445090 0 4 0 0 033 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 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.90707 10 10 0 0 0 -0.00 8609710 0 2 0 0 040 C 2 7.49521 10 10 0 0 0 0.0 137480 0 1 3 0 041 C 3 9.09579 10 10 0 0 0 -0.0 1078460 0 2 4 0 042 C 4 10.6951 10 10 0 0 0 0.0 1469530 0 3 5 0 043 C 5 12.3069 10 10 0 0 0 -0.00 9048930 0 4 0 0 039 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 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.90506 10 10 0 0 0 -0.00 6276040 0 2 0 0 046 C 2 7.49716 10 10 0 0 0 0.00 6582960 0 1 3 0 047 C 3 9.09547 10 10 0 0 0 -0.0006720550 0 2 4 0 048 C 4 10.6973 10 10 0 0 0 0.00 6609420 0 3 5 0 049 C 5 12.305 10 10 0 0 0 -0.00 6244290 0 4 0 0 045 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 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5.90296 10 10 0 0 0 -0.00 418050 0 2 0 0 052 C 2 7.4988 10 10 0 0 0 0.00 3286190 0 1 3 0 053 C 3 9.09605 10 10 0 0 0 0.00 186270 0 2 4 0 054 C 4 10.6989 10 10 0 0 0 0.00 3106270 0 3 5 0 055 C 5 12.3033 10 10 0 0 0 -0.00 4074660 0 4 0 0 051 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 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5.90167 10 10 0 0 0 -0.00 2201380 0 2 0 0 058 C 2 7.49933 10 10 0 0 0 0.000 746140 0 1 3 0 059 C 3 9.0975 10 10 0 0 0 0.002 963390 0 2 4 0 060 C 4 10.6996 10 10 0 0 0 0.000 8202250 0 3 5 0 061 C 5 12.302 10 10 0 0 0 -0.00 2328380 0 4 0 0 057 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 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5.90028 10 10 0 0 0 -0.00 1238270 0 2 0 0 064 C 2 7.49949 10 10 0 0 0 0.000 269880 0 1 3 0 065 C 3 9.10006 10 10 0 0 0 0.002079670 0 2 4 0 066 C 4 10.6996 10 10 0 0 0 0.000 1587530 0 3 5 0 067 C 5 12.3006 10 10 0 0 0 -0.00 1270030 0 4 0 0 063 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 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.90018 10 10 0 0 0 -0.000 418050 0 2 0 0 070 C 2 7.49988 10 10 0 0 0 0.000 7196810 0 1 3 0 071 C 3 9.09986 10 10 0 0 0 - 0.0005450530 0 2 4 0 072 C 4 10.6998 10 10 0 0 0 0.000 772599 0 0 3 5 0 073 C 5 12.3003 10 10 0 0 0 -0.000 5291770 0 4 0 0 069 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 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.90014 10 10 0 0 0 - 0.0001587530 0 2 0 0 076 C 2 7.49996 10 10 0 0 0 0.000148170 0 1 3 0 077 C 3 9.09987 10 10 0 0 0 -2.11671e-05 0 0 2 4 0 078 C 4 10.6999 10 10 0 0 0 0.000 2963390 0 3 5 0 079 C 5 12.3002 10 10 0 0 0 -0.000 2645890 0 4 0 0 075 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 80 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 5.90011 10 10 0 0 0 - 9.52519e-05 0 0 2 0 0 082 C 2 7.5 10 10 0 0 0 4.7626e-050 0 1 3 0 083 C 3 9.09989 10 10 0 0 0 6.35013e-050 0 2 4 0 084 C 4 10.7 10 10 0 0 0 0.0001428780 0 3 5 0 085 C 5 12.3001 10 10 0 0 0 - 0.0001587530 0 4 0 0 081 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 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5.90008 10 10 0 0 0 - 5.82095e-05 0 0 2 0 0 088 C 2 7.5 10 10 0 0 0 00 0 1 3 0 089 C 3 9.09993 10 10 0 0 0 0.0001164190 0 2 4 0 090 C 4 10.7 10 10 0 0 0 - 5.29177e-060 0 3 5 0 091 C 5 12.3 10 10 0 0 0 -5.29177e-050 0 4 0 0 087 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 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.90004 10 10 0 0 0 -4.23342e-050 0 2 0 0 094 C 2 7.50001 10 10 0 0 0 5.29177e-060 0 1 3 0 095 C 3 9.09999 10 10 0 0 0 7.40848e-050 0 2 4 0 096 C 4 10.6999 10 10 0 0 0 -3.70424e-050 0 3 5 0 097 C 5 12.3 10 10 0 0 0 1.35525e-210 0 4 0 0 093 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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