- 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:
- 0c4f24
- Parents:
- 90050b
- git-author:
- Frederik Heber <frederik.heber@…> (08/02/17 20:28:27)
- 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
r90050b r441d40 13 13 C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0 14 14 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 15 C 1 5.9 976210 10 0 0 0 -0.014002 0 0 2 0 0 016 C 2 7. 5566410 10 0 0 0 -0.208581 0 0 1 3 0 017 C 3 8. 79358 10 10 0 0 0 0.445144 0 0 2 4 0 018 C 4 10. 756610 10 0 0 0 -0.208538 0 0 3 5 0 019 C 5 12.3 97610 10 0 0 0 -0.0140232 0 0 4 0 0 015 C 1 5.97149 10 10 0 0 0 -0.014002 0 0 2 0 0 0 16 C 2 7.49973 10 10 0 0 0 -0.208581 0 0 1 3 0 0 17 C 3 8.95748 10 10 0 0 0 0.445144 0 0 2 4 0 0 18 C 4 10.6998 10 10 0 0 0 -0.208538 0 0 3 5 0 0 19 C 5 12.3715 10 10 0 0 0 -0.0140232 0 0 4 0 0 0 20 20 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 21 C 1 6.00099 10 10 0 0 0 -0.02168570 0 2 0 0 022 C 2 7. 54962 10 10 0 0 0 -0.170437 0 0 1 3 0 023 C 3 8.88895 10 10 0 0 0 0.3842250 0 2 4 0 024 C 4 10. 7496 10 10 0 0 0 -0.1704060 0 3 5 0 025 C 5 12. 401 10 10 0 0 0 -0.02169630 0 4 0 0 021 C 1 5.93924 10 10 0 0 0 -0.0379738 0 0 2 0 0 0 22 C 2 7.49102 10 10 0 0 0 -0.0373017 0 0 1 3 0 0 23 C 3 9.03941 10 10 0 0 0 0.150588 0 0 2 4 0 0 24 C 4 10.6911 10 10 0 0 0 -0.0373705 0 0 3 5 0 0 25 C 5 12.3392 10 10 0 0 0 -0.037942 0 0 4 0 0 0 26 26 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 27 C 1 6.01638 10 10 0 0 0 -0.02718380 0 2 0 0 028 C 2 7. 58211 10 10 0 0 0 -0.1107570 0 1 3 0 029 C 3 9.0 4595 10 10 0 0 0 0.2758710 0 2 4 0 030 C 4 10. 7821 10 10 0 0 0 -0.110730 0 3 5 0 031 C 5 12. 4164 10 10 0 0 0 -0.02719970 0 4 0 0 027 C 1 5.90802 10 10 0 0 0 -0.0255169 0 0 2 0 0 0 28 C 2 7.49975 10 10 0 0 0 -0.00179391 0 0 1 3 0 0 29 C 3 9.08428 10 10 0 0 0 0.054664 0 0 2 4 0 0 30 C 4 10.6998 10 10 0 0 0 -0.00189975 0 0 3 5 0 0 31 C 5 12.3082 10 10 0 0 0 -0.0254534 0 0 4 0 0 0 32 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.9 8362 10 10 0 0 0 -0.01813490 0 2 0 0 034 C 2 7. 58977 10 10 0 0 0 -0.05391790 0 1 3 0 035 C 3 9.1 3561 10 10 0 0 0 0.14410 0 2 4 0 036 C 4 10. 7898 10 10 0 0 0 -0.05389670 0 3 5 0 037 C 5 12.3 835 10 10 0 0 0 -0.01815080 0 4 0 0 033 C 1 5.90803 10 10 0 0 0 -0.0043763 0 0 2 0 0 0 34 C 2 7.49176 10 10 0 0 0 -0.00381008 0 0 1 3 0 0 35 C 3 9.10147 10 10 0 0 0 0.0163992 0 0 2 4 0 0 36 C 4 10.6908 10 10 0 0 0 -0.00376774 0 0 3 5 0 0 37 C 5 12.3079 10 10 0 0 0 -0.00444509 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.9 8766 10 10 0 0 0 0.003254440 0 2 0 0 040 C 2 7. 59245 10 10 0 0 0 -0.03191470 0 1 3 0 041 C 3 9. 15835 10 10 0 0 0 0.05733640 0 2 4 0 042 C 4 10. 7925 10 10 0 0 0 -0.03200990 0 3 5 0 043 C 5 12.3 876 10 10 0 0 0 0.003333820 0 4 0 0 039 C 1 5.90707 10 10 0 0 0 -0.00860971 0 0 2 0 0 0 40 C 2 7.49521 10 10 0 0 0 0.013748 0 0 1 3 0 0 41 C 3 9.09579 10 10 0 0 0 -0.0107846 0 0 2 4 0 0 42 C 4 10.6951 10 10 0 0 0 0.0146953 0 0 3 5 0 0 43 C 5 12.3069 10 10 0 0 0 -0.00904893 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.9 8842 10 10 0 0 0 0.002534760 0 2 0 0 046 C 2 7. 59255 10 10 0 0 0 -0.02057970 0 1 3 0 047 C 3 9. 16535 10 10 0 0 0 0.03611630 0 2 4 0 048 C 4 10. 7926 10 10 0 0 0 -0.02066440 0 3 5 0 049 C 5 12.3 884 10 10 0 0 0 0.002592970 0 4 0 0 045 C 1 5.90506 10 10 0 0 0 -0.00627604 0 0 2 0 0 0 46 C 2 7.49716 10 10 0 0 0 0.00658296 0 0 1 3 0 0 47 C 3 9.09547 10 10 0 0 0 -0.000672055 0 0 2 4 0 0 48 C 4 10.6973 10 10 0 0 0 0.00660942 0 0 3 5 0 0 49 C 5 12.305 10 10 0 0 0 -0.00624429 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5.9 9017 10 10 0 0 0 0.0021855 0 0 2 0 0 052 C 2 7. 59433 10 10 0 0 0 -0.01657910 0 1 3 0 053 C 3 9. 17263 10 10 0 0 0 0.0288137 0 0 2 4 0 054 C 4 10. 7943 10 10 0 0 0 -0.01664260 0 3 5 0 055 C 5 12.3 901 10 10 0 0 0 0.002222540 0 4 0 0 051 C 1 5.90296 10 10 0 0 0 -0.0041805 0 0 2 0 0 0 52 C 2 7.4988 10 10 0 0 0 0.00328619 0 0 1 3 0 0 53 C 3 9.09605 10 10 0 0 0 0.0018627 0 0 2 4 0 0 54 C 4 10.6989 10 10 0 0 0 0.00310627 0 0 3 5 0 0 55 C 5 12.3033 10 10 0 0 0 -0.00407466 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5.9 9673 10 10 0 0 00.00220138 0 0 2 0 0 058 C 2 7. 59359 10 10 0 0 0 -0.01368450 0 1 3 0 059 C 3 9. 1839 10 10 0 0 0 0.02295040 0 2 4 0 060 C 4 10. 7936 10 10 0 0 0 -0.01368980 0 3 5 0 061 C 5 12.3 961 10 10 0 0 0 0.002222540 0 4 0 0 057 C 1 5.90167 10 10 0 0 0 -0.00220138 0 0 2 0 0 0 58 C 2 7.49933 10 10 0 0 0 0.00074614 0 0 1 3 0 0 59 C 3 9.0975 10 10 0 0 0 0.00296339 0 0 2 4 0 0 60 C 4 10.6996 10 10 0 0 0 0.000820225 0 0 3 5 0 0 61 C 5 12.302 10 10 0 0 0 -0.00232838 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5.9 9607 10 10 0 0 0 -0.001661620 0 2 0 0 064 C 2 7. 59504 10 10 0 0 0 -0.003466110 0 1 3 0 065 C 3 9.1 9027 10 10 0 0 0 0.0102607 0 0 2 4 0 066 C 4 10. 7951 10 10 0 0 0 -0.003810080 0 3 5 0 067 C 5 12.3 957 10 10 0 0 0 -0.001322940 0 4 0 0 063 C 1 5.90028 10 10 0 0 0 -0.00123827 0 0 2 0 0 0 64 C 2 7.49949 10 10 0 0 0 0.00026988 0 0 1 3 0 0 65 C 3 9.10006 10 10 0 0 0 0.00207967 0 0 2 4 0 0 66 C 4 10.6996 10 10 0 0 0 0.000158753 0 0 3 5 0 0 67 C 5 12.3006 10 10 0 0 0 -0.00127003 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.9 9616 10 10 0 0 0 -0.0005450530 0 2 0 0 070 C 2 7. 59523 10 10 0 0 0 -0.001979120 0 1 3 0 071 C 3 9. 192 10 10 0 0 0 0.00508010 0 2 4 0 072 C 4 10. 7952 10 10 0 0 0 -0.002238420 0 3 5 0 073 C 5 12.3 959 10 10 0 0 0 -0.0003175060 0 4 0 0 069 C 1 5.90018 10 10 0 0 0 -0.00041805 0 0 2 0 0 0 70 C 2 7.49988 10 10 0 0 0 0.000719681 0 0 1 3 0 0 71 C 3 9.09986 10 10 0 0 0 -0.000545053 0 0 2 4 0 0 72 C 4 10.6998 10 10 0 0 0 0.000772599 0 0 3 5 0 0 73 C 5 12.3003 10 10 0 0 0 -0.000529177 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.9 9623 10 10 0 0 0 -0.0004921350 0 2 0 0 076 C 2 7. 59535 10 10 0 0 0 -0.001217110 0 1 3 0 077 C 3 9. 19284 10 10 0 0 0 0.003402610 0 2 4 0 078 C 4 10. 7954 10 10 0 0 0 -0.001322940 0 3 5 0 079 C 5 12.3 959 10 10 0 0 0 -0.0003704240 0 4 0 0 075 C 1 5.90014 10 10 0 0 0 -0.000158753 0 0 2 0 0 0 76 C 2 7.49996 10 10 0 0 0 0.00014817 0 0 1 3 0 0 77 C 3 9.09987 10 10 0 0 0 -2.11671e-05 0 0 2 4 0 0 78 C 4 10.6999 10 10 0 0 0 0.000296339 0 0 3 5 0 0 79 C 5 12.3002 10 10 0 0 0 -0.000264589 0 0 4 0 0 0 80 80 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 5.9 9613 10 10 0 0 0 -0.0004656760 0 2 0 0 082 C 2 7.5 9549 10 10 0 0 0 -0.0008625590 0 1 3 0 083 C 3 9. 19376 10 10 0 0 0 0.002682930 0 2 4 0 084 C 4 10.7 955 10 10 0 0 0 -0.001090110 0 3 5 0 085 C 5 12.3 959 10 10 0 0 0 -0.0002645890 0 4 0 0 081 C 1 5.90011 10 10 0 0 0 -9.52519e-05 0 0 2 0 0 0 82 C 2 7.5 10 10 0 0 0 4.7626e-05 0 0 1 3 0 0 83 C 3 9.09989 10 10 0 0 0 6.35013e-05 0 0 2 4 0 0 84 C 4 10.7 10 10 0 0 0 0.000142878 0 0 3 5 0 0 85 C 5 12.3001 10 10 0 0 0 -0.000158753 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5.9 9613 10 10 0 0 0 -0.0003386730 0 2 0 0 088 C 2 7.5 9563 10 10 0 0 0 -0.0005768030 0 1 3 0 089 C 3 9. 19481 10 10 0 0 0 0.001836250 0 2 4 0 090 C 4 10.7 956 10 10 0 0 0 -0.0007090980 0 3 5 0 091 C 5 12.3 959 10 10 0 0 0 -0.0002116710 0 4 0 0 087 C 1 5.90008 10 10 0 0 0 -5.82095e-05 0 0 2 0 0 0 88 C 2 7.5 10 10 0 0 0 0 0 0 1 3 0 0 89 C 3 9.09993 10 10 0 0 0 0.000116419 0 0 2 4 0 0 90 C 4 10.7 10 10 0 0 0 -5.29177e-06 0 0 3 5 0 0 91 C 5 12.3 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.99618 10 10 0 0 0 -0.000264589 0 0 2 0 0 0 94 C 2 7.59572 10 10 0 0 0 -0.000169337 0 0 1 3 0 0 95 C 3 9.1953 10 10 0 0 0 0.000851975 0 0 2 4 0 0 96 C 4 10.7957 10 10 0 0 0 -0.000259297 0 0 3 5 0 0 97 C 5 12.3959 10 10 0 0 0 -0.000158753 0 0 4 0 0 0 98 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 99 C 1 5.99613 10 10 0 0 0 -0.000243422 0 0 2 0 0 0 100 C 2 7.59576 10 10 0 0 0 2.11671e-05 0 0 1 3 0 0 101 C 3 9.19545 10 10 0 0 0 0.000433925 0 0 2 4 0 0 102 C 4 10.7957 10 10 0 0 0 -0.000105835 0 0 3 5 0 0 103 C 5 12.396 10 10 0 0 0 -0.000105835 0 0 4 0 0 0 104 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 105 C 1 5.99607 10 10 0 0 0 -0.000195796 0 0 2 0 0 0 106 C 2 7.59579 10 10 0 0 0 3.17506e-05 0 0 1 3 0 0 107 C 3 9.19554 10 10 0 0 0 0.000296339 0 0 2 4 0 0 108 C 4 10.7957 10 10 0 0 0 2.64589e-05 0 0 3 5 0 0 109 C 5 12.396 10 10 0 0 0 -0.000158753 0 0 4 0 0 0 110 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 111 C 1 5.99606 10 10 0 0 0 -0.00014817 0 0 2 0 0 0 112 C 2 7.59591 10 10 0 0 0 1.58753e-05 0 0 1 3 0 0 113 C 3 9.19566 10 10 0 0 0 0.000216963 0 0 2 4 0 0 114 C 4 10.7958 10 10 0 0 0 7.40848e-05 0 0 3 5 0 0 115 C 5 12.396 10 10 0 0 0 -0.000158753 0 0 4 0 0 0 116 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 117 C 1 5.99609 10 10 0 0 0 -7.93766e-05 0 0 2 0 0 0 118 C 2 7.59594 10 10 0 0 0 -5.29177e-05 0 0 1 3 0 0 119 C 3 9.19599 10 10 0 0 0 0.000206379 0 0 2 4 0 0 120 C 4 10.7961 10 10 0 0 0 3.17506e-05 0 0 3 5 0 0 121 C 5 12.3961 10 10 0 0 0 -0.000105835 0 0 4 0 0 0 122 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 123 C 1 5.99608 10 10 0 0 0 -7.93766e-05 0 0 2 0 0 0 124 C 2 7.59598 10 10 0 0 0 0.000105835 0 0 1 3 0 0 125 C 3 9.19602 10 10 0 0 0 3.17506e-05 0 0 2 4 0 0 126 C 4 10.796 10 10 0 0 0 -5.82095e-05 0 0 3 5 0 0 127 C 5 12.396 10 10 0 0 0 -2.71051e-21 0 0 4 0 0 0 93 C 1 5.90004 10 10 0 0 0 -4.23342e-05 0 0 2 0 0 0 94 C 2 7.50001 10 10 0 0 0 5.29177e-06 0 0 1 3 0 0 95 C 3 9.09999 10 10 0 0 0 7.40848e-05 0 0 2 4 0 0 96 C 4 10.6999 10 10 0 0 0 -3.70424e-05 0 0 3 5 0 0 97 C 5 12.3 10 10 0 0 0 1.35525e-21 0 0 4 0 0 0
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