Changeset 038ccd for tests/Python/ForceAnnealing/post
- Timestamp:
- Apr 10, 2018, 6:43:30 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:
- 2f3905
- Parents:
- be729b
- git-author:
- Frederik Heber <frederik.heber@…> (11/06/17 22:37:52)
- git-committer:
- Frederik Heber <frederik.heber@…> (04/10/18 06:43:30)
- Location:
- tests/Python/ForceAnnealing/post
- Files:
-
- 2 edited
-
five_carbon_test_no-bondgraph.data (modified) (1 diff)
-
two_carbon_test_no-bondgraph.data (modified) (2 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data
rbe729b r038ccd 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 9 C 1 6 10 10 0 0 0 -0.014002 0 0 2 0 0 0 10 C 2 7.57354 10 10 -0.02645890 0 -0.208581 0 0 1 3 0 011 C 3 8.75292 10 10 0 .05291770 0 0.445144 0 0 2 4 0 012 C 4 10.7735 10 10 -0.02645890 0 -0.208538 0 0 3 5 0 010 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 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 5.9986 10 10 -0.00140020 0 -0.065401 0 0 2 0 0 016 C 2 7.47501 10 10 -0.09853580 0 0.0432973 0 0 1 3 0 017 C 3 9.03324 10 10 0 .2803170 0 0.0442551 0 0 2 4 0 018 C 4 10.6751 10 10 -0.09844140 0 0.043202 0 0 3 5 0 019 C 5 12.3986 10 10 -0.001402320 0 -0.0653534 0 0 4 0 0 015 C 1 5.9986 10 10 0 0 0 -0.065401 0 0 2 0 0 0 16 C 2 7.47501 10 10 0 0 0 0.0432973 0 0 1 3 0 0 17 C 3 9.03324 10 10 0 0 0 0.0442551 0 0 2 4 0 0 18 C 4 10.6751 10 10 0 0 0 0.043202 0 0 3 5 0 0 19 C 5 12.3986 10 10 0 0 0 -0.0653534 0 0 4 0 0 0 20 20 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 21 C 1 5.99682 10 10 -0.001781640 0 -0.0555001 0 0 2 0 0 022 C 2 7.49194 10 10 0 .01693810 0 0.0408101 0 0 1 3 0 023 C 3 9.06418 10 10 0 .03094490 0 0.0294117 0 0 2 4 0 024 C 4 10.692 10 10 0 .01689390 0 0.0407361 0 0 3 5 0 025 C 5 12.3968 10 10 -0.001785430 0 -0.0554578 0 0 4 0 0 021 C 1 5.99682 10 10 0 0 0 -0.0555001 0 0 2 0 0 0 22 C 2 7.49194 10 10 0 0 0 0.0408101 0 0 1 3 0 0 23 C 3 9.06418 10 10 0 0 0 0.0294117 0 0 2 4 0 0 24 C 4 10.692 10 10 0 0 0 0.0407361 0 0 3 5 0 0 25 C 5 12.3968 10 10 0 0 0 -0.0554578 0 0 4 0 0 0 26 26 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 27 C 1 5.98683 10 10 -0.009987110 0 0.0968606 0 0 2 0 0 028 C 2 7.76987 10 10 0 .2779290 0 -0.226176 0 0 1 3 0 029 C 3 9.1255 10 10 0 .06131620 0 0.259281 0 0 2 4 0 030 C 4 10.9711 10 10 0 .2790750 0 -0.227493 0 0 3 5 0 031 C 5 12.3868 10 10 -0.0100060 0 0.0975274 0 0 4 0 0 027 C 1 5.98683 10 10 0 0 0 0.0968606 0 0 2 0 0 0 28 C 2 7.76987 10 10 0 0 0 -0.226176 0 0 1 3 0 0 29 C 3 9.1255 10 10 0 0 0 0.259281 0 0 2 4 0 0 30 C 4 10.9711 10 10 0 0 0 -0.227493 0 0 3 5 0 0 31 C 5 12.3868 10 10 0 0 0 0.0975274 0 0 4 0 0 0 32 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.99 318 10 10 0.00634913 0 0 -0.03108920 0 2 0 0 034 C 2 7.53443 10 10 -0.235446 0 0 0.0629615 0 0 1 3 0 035 C 3 9.19466 10 10 0 .06916150 0 -0.0637606 0 0 2 4 0 036 C 4 10.7344 10 10 -0.236692 0 0 0.06300380 0 3 5 0 037 C 5 12.39 32 10 10 0.0063788 0 0 -0.03111560 0 4 0 0 033 C 1 5.99167 10 10 0 0 0 -0.0302901 0 0 2 0 0 0 34 C 2 7.53443 10 10 0 0 0 0.0621625 0 0 1 3 0 0 35 C 3 9.19466 10 10 0 0 0 -0.0637606 0 0 2 4 0 0 36 C 4 10.7344 10 10 0 0 0 0.0622101 0 0 3 5 0 0 37 C 5 12.3917 10 10 0 0 0 -0.0303219 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.99 164 10 10 -0.00154271 0 0 -0.003143310 0 2 0 0 040 C 2 7.585 7 10 10 0.0512699 0 0 0.0006614720 0 1 3 0 041 C 3 9.18101 10 10 -0.0136508 0 0 0.004963680 0 2 4 0 042 C 4 10.785 7 10 10 0.0513344 0 0 0.0006403040 0 3 5 0 043 C 5 12.39 16 10 10 -0.00154288 0 0 -0.003122150 0 4 0 0 039 C 1 5.99092 10 10 0 0 0 -0.00303219 0 0 2 0 0 0 40 C 2 7.58519 10 10 0 0 0 0.000820225 0 0 1 3 0 0 41 C 3 9.18101 10 10 0 0 0 0.00442921 0 0 2 4 0 0 42 C 4 10.7852 10 10 0 0 0 0.000799058 0 0 3 5 0 0 43 C 5 12.3909 10 10 0 0 0 -0.00301631 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.99 146 10 10 -0.000173522 0 0 -0.00276231 0 0 2 0 0 046 C 2 7.58 624 10 10 0.000544359 0 0 0.0005133020 0 1 3 0 047 C 3 9.181 99 10 10 0.000985944 0 0 0.004476840 0 2 4 0 048 C 4 10.78 62 10 10 0.000527065 0 0 0.0005768030 0 3 5 0 049 C 5 12.39 15 10 10 -0.000172079 0 0 -0.002804640 0 4 0 0 045 C 1 5.99083 10 10 0 0 0 -0.00263001 0 0 2 0 0 0 46 C 2 7.58586 10 10 0 0 0 8.99601e-05 0 0 1 3 0 0 47 C 3 9.18106 10 10 0 0 0 0.00510127 0 0 2 4 0 0 48 C 4 10.7859 10 10 0 0 0 3.17506e-05 0 0 3 5 0 0 49 C 5 12.3908 10 10 0 0 0 -0.00259297 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5.9902 1 10 10 -0.00125803 0 0 -0.001100690 0 2 0 0 052 C 2 7.58 813 10 10 0.00188582 0 0 0.002651180 0 1 3 0 053 C 3 9.1 9106 10 10 0.0090664 0 0 -0.001582240 0 2 4 0 054 C 4 10.7 91 10 10 0.00478751 0 0 -0.0004974270 0 3 5 0 055 C 5 12.39 10 10 -0.00152003 0 0 0.0005291770 0 4 0 0 051 C 1 5.99028 10 10 0 0 0 -0.00229134 0 0 2 0 0 0 52 C 2 7.58595 10 10 0 0 0 -7.40848e-05 0 0 1 3 0 0 53 C 3 9.18148 10 10 0 0 0 0.00470439 0 0 2 4 0 0 54 C 4 10.7859 10 10 0 0 0 -1.05835e-05 0 0 3 5 0 0 55 C 5 12.3903 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 5.98 937 10 10 -0.000833346 0 0 0.0005820950 0 2 0 0 058 C 2 7.5 9047 10 10 0.0023386 0 0 -0.001524030 0 1 3 0 059 C 3 9.18 869 10 10 -0.00236756 0 0 0.001000150 0 2 4 0 060 C 4 10.78 88 10 10 -0.00221688 0 0 0.0006826390 0 3 5 0 061 C 5 12.3 902 10 10 0.000241275 0 0 -0.0007408480 0 4 0 0 057 C 1 5.98655 10 10 0 0 0 -0.000317506 0 0 2 0 0 0 58 C 2 7.58595 10 10 0 0 0 0.000587387 0 0 1 3 0 0 59 C 3 9.18646 10 10 0 0 0 -0.00056622 0 0 2 4 0 0 60 C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0 61 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5.98 966 10 10 0.000288264 0 0 -2.64589e-050 0 2 0 0 064 C 2 7.58 961 10 10 -0.000853633 0 0 2.64589e-050 0 1 3 0 065 C 3 9.18 961 10 10 0.000916944 0 0 0.0002592970 0 2 4 0 066 C 4 10.7 901 10 10 0.00128241 0 0 -0.0002592970 0 3 5 0 067 C 5 12.3 901 10 10 -0.000140744 0 0 00 0 4 0 0 063 C 1 5.98596 10 10 0 0 0 -5.29177e-06 0 0 2 0 0 0 64 C 2 7.58595 10 10 0 0 0 0.000275172 0 0 1 3 0 0 65 C 3 9.18646 10 10 0 0 0 -0.00056622 0 0 2 4 0 0 66 C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0 67 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.98 965 10 10 -1.25332e-05 0 0 -1.05835e-050 0 2 0 0 070 C 2 7.58 963 10 10 1.45671e-05 0 0 0.0001693370 0 1 3 0 071 C 3 9.18 993 10 10 0.00032093 0 0 -0.0002804640 0 2 4 0 072 C 4 10.78 97 10 10 -0.000353023 0 0 0.000333382 0 0 3 5 0 073 C 5 12.3 901 10 10 0 0 0 -0.0002116710 0 4 0 0 069 C 1 5.98595 10 10 0 0 0 -9.48677e-21 0 0 2 0 0 0 70 C 2 7.58595 10 10 0 0 0 0.00026988 0 0 1 3 0 0 71 C 3 9.18646 10 10 0 0 0 -0.00056622 0 0 2 4 0 0 72 C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0 73 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.98 964 10 10 -8.35549e-06 0 0 1.35525e-210 0 2 0 0 076 C 2 7.58 964 10 10 1.72647e-05 0 0 6.35013e-050 0 1 3 0 077 C 3 9.18 976 10 10 -0.000166758 0 0 1.05835e-05 0 0 2 4 0 078 C 4 10.78 99 10 10 0.000198575 0 0 -2.11671e-050 0 3 5 0 079 C 5 12.3 9 10 10 -2.11671e-05 0 0 -5.29177e-05 0 0 4 0 0 075 C 1 5.98595 10 10 0 0 0 4.23342e-05 0 0 2 0 0 0 76 C 2 7.58603 10 10 0 0 0 0.000185212 0 0 1 3 0 0 77 C 3 9.18646 10 10 0 0 0 -0.000523885 0 0 2 4 0 0 78 C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0 79 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 80 80 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 5.98 964 10 10 0 0 0 5.29177e-06 0 0 2 0 0 082 C 2 7.58 965 10 10 1.03588e-05 0 0 5.82095e-05 0 0 1 3 0 083 C 3 9.18 977 10 10 6.06392e-06 0 0 5.29177e-06 0 0 2 4 0 084 C 4 10.78 99 10 10 -1.18552e-05 0 0 -1.58753e-050 0 3 5 0 085 C 5 12.3 9 10 10 -7.0557e-06 0 0 -5.29177e-05 0 0 4 0 0 081 C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0 82 C 2 7.58621 10 10 0 0 0 -1.58753e-05 0 0 1 3 0 0 83 C 3 9.18644 10 10 0 0 0 -0.000407466 0 0 2 4 0 0 84 C 4 10.7859 10 10 0 0 0 0.000232838 0 0 3 5 0 0 85 C 5 12.3858 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 5.98 964 10 10 5.29177e-07 0 0 6.8793e-050 0 2 0 0 088 C 2 7.58 977 10 10 0.000113947 0 0 -6.8793e-05 0 0 1 3 0 089 C 3 9.18 977 10 10 6.06392e-06 0 0 6.8793e-050 0 2 4 0 090 C 4 10.78 99 10 10 -3.55657e-05 0 0 -1.58753e-050 0 3 5 0 091 C 5 12.3 9 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 087 C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0 88 C 2 7.58621 10 10 0 0 0 -5.82095e-05 0 0 1 3 0 0 89 C 3 9.18636 10 10 0 0 0 -0.000322798 0 0 2 4 0 0 90 C 4 10.7859 10 10 0 0 0 0.000190504 0 0 3 5 0 0 91 C 5 12.3858 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 5.98 964 10 10 5.73275e-07 0 0 3.70424e-050 0 2 0 0 094 C 2 7.58 971 10 10 -6.17214e-05 0 0 1.35525e-21 0 0 1 3 0 095 C 3 9.18 978 10 10 6.56925e-06 0 0 2.64589e-05 0 0 2 4 0 096 C 4 10.78 99 10 10 -1.58753e-06 0 0 -1.05835e-05 0 0 3 5 0 097 C 5 12.3 9 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 093 C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0 94 C 2 7.58621 10 10 0 0 0 -0.000211671 0 0 1 3 0 0 95 C 3 9.18607 10 10 0 0 0 3.70424e-05 0 0 2 4 0 0 96 C 4 10.786 10 10 0 0 0 -6.8793e-05 0 0 3 5 0 0 97 C 5 12.3858 10 10 0 0 0 0.000105835 0 0 4 0 0 0 98 98 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 99 C 1 5.98 964 10 10 6.68821e-07 0 0 3.70424e-050 0 2 0 0 0100 C 2 7.58 971 10 10 0 0 0 5.29177e-060 0 1 3 0 0101 C 3 9.18 979 10 10 4.10578e-06 0 0 1.58753e-05 0 0 2 4 0 0102 C 4 10.78 99 10 10 -3.17506e-06 0 0 -5.29177e-060 0 3 5 0 0103 C 5 12.3 9 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 099 C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0 100 C 2 7.58621 10 10 0 0 0 -0.000211671 0 0 1 3 0 0 101 C 3 9.18607 10 10 0 0 0 3.70424e-05 0 0 2 4 0 0 102 C 4 10.786 10 10 0 0 0 -6.8793e-05 0 0 3 5 0 0 103 C 5 12.3858 10 10 0 0 0 0.000105835 0 0 4 0 0 0 104 104 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 105 C 1 5.98 965 10 10 3.70424e-06 0 0 3.17506e-050 0 2 0 0 0106 C 2 7.58 971 10 10 5.29177e-07 0 0 1.05835e-050 0 1 3 0 0107 C 3 9.18 979 10 10 6.15867e-06 0 0 1.58753e-05 0 0 2 4 0 0108 C 4 10.78 99 10 10 -3.17506e-06 0 0 -5.29177e-060 0 3 5 0 0109 C 5 12.3 9 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 0105 C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0 106 C 2 7.58621 10 10 0 0 0 -0.000211671 0 0 1 3 0 0 107 C 3 9.18607 10 10 0 0 0 3.70424e-05 0 0 2 4 0 0 108 C 4 10.786 10 10 0 0 0 -6.8793e-05 0 0 3 5 0 0 109 C 5 12.3858 10 10 0 0 0 0.000105835 0 0 4 0 0 0 110 110 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 111 C 1 5.98 967 10 10 2.22254e-05 0 0 2.11671e-050 0 2 0 0 0112 C 2 7.58 971 10 10 1.05835e-06 0 0 2.11671e-050 0 1 3 0 0113 C 3 9.18 979 10 10 1.58753e-06 0 0 1.58753e-05 0 0 2 4 0 0114 C 4 10.78 99 10 10 -5.29177e-07 0 0 -5.29177e-060 0 3 5 0 0115 C 5 12.3 9 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 0111 C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0 112 C 2 7.58621 10 10 0 0 0 -0.000211671 0 0 1 3 0 0 113 C 3 9.18607 10 10 0 0 0 3.70424e-05 0 0 2 4 0 0 114 C 4 10.786 10 10 0 0 0 -6.8793e-05 0 0 3 5 0 0 115 C 5 12.3858 10 10 0 0 0 0.000105835 0 0 4 0 0 0 116 116 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 117 C 1 5.98 971 10 10 4.44509e-05 0 0 00 0 2 0 0 0118 C 2 7.58 971 10 10 2.11671e-06 0 0 4.23342e-050 0 1 3 0 0119 C 3 9.18 979 10 10 1.58753e-06 0 0 1.58753e-05 0 0 2 4 0 0120 C 4 10.78 99 10 10 -5.29177e-07 0 0 -5.29177e-060 0 3 5 0 0121 C 5 12.3 9 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 0117 C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0 118 C 2 7.58621 10 10 0 0 0 -0.000211671 0 0 1 3 0 0 119 C 3 9.18607 10 10 0 0 0 3.70424e-05 0 0 2 4 0 0 120 C 4 10.786 10 10 0 0 0 -6.8793e-05 0 0 3 5 0 0 121 C 5 12.3858 10 10 0 0 0 0.000105835 0 0 4 0 0 0 122 122 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 123 C 1 5.98 97110 10 0 0 0 0 0 0 2 0 0 0124 C 2 7.58 971 10 10 4.23342e-060 0 0 0 0 1 3 0 0125 C 3 9.18 98 10 10 1.58753e-060 0 0 0 0 2 4 0 0126 C 4 10.78 99 10 10 -5.29177e-070 0 0 0 0 3 5 0 0127 C 5 12.3 9 10 10 -5.29177e-060 0 0 0 0 4 0 0 0123 C 1 5.98595 10 10 0 0 0 0 0 0 2 0 0 0 124 C 2 7.58621 10 10 0 0 0 0 0 0 1 3 0 0 125 C 3 9.18607 10 10 0 0 0 0 0 0 2 4 0 0 126 C 4 10.786 10 10 0 0 0 0 0 0 3 5 0 0 127 C 5 12.3858 10 10 0 0 0 0 0 0 4 0 0 0 -
tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data
rbe729b r038ccd 4 4 C 2 8.7 10 10 0 0 0 0.264589 0 0 1 0 0 0 5 5 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 6 C 1 7.57354 10 10 -0.02645890 0 -0.236585 0 0 2 0 0 07 C 2 8.72646 10 10 0 .02645890 0 0.236585 0 0 1 0 0 06 C 1 7.57354 10 10 0 0 0 -0.236585 0 0 2 0 0 0 7 C 2 8.72646 10 10 0 0 0 0.236585 0 0 1 0 0 0 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 C 1 7.35001 10 10 -0.22353 0 0 -1.05835e-05 0 0 2 0 0 0 10 C 2 8.94999 10 10 0.22353 0 0 1.05835e-05 0 0 1 0 0 0 11 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 12 C 1 7.35 10 10 -1e-05 0 0 0 0 0 2 0 0 0 13 C 2 8.95 10 10 1e-05 0 0 0 0 0 1 0 0 0 9 C 1 7.35001 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 0 10 C 2 8.94999 10 10 0 0 0 1.05835e-05 0 0 1 0 0 0 14 11 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 15 12 C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0 … … 48 45 C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0 49 46 C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0 47 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 48 C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0 49 C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0
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