- Timestamp:
- Jun 20, 2018, 8:21:14 AM (7 years ago)
- Branches:
- Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph_contraction-expansion
- Children:
- 0682c2
- Parents:
- 06536b
- git-author:
- Frederik Heber <frederik.heber@…> (06/15/18 20:08:26)
- git-committer:
- Frederik Heber <frederik.heber@…> (06/20/18 08:21:14)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
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tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data
r06536b rbd19c1 25 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 0 0 0.09686060 0 2 0 0 028 C 2 7. 76987 10 10 0 0 0 -0.2261760 0 1 3 0 029 C 3 9. 1255 10 10 0 0 0 0.2592810 0 2 4 0 030 C 4 10. 9711 10 10 0 0 0 -0.2274930 0 3 5 0 031 C 5 12.3868 10 10 0 0 0 0.09752740 0 4 0 0 027 C 1 5.98683 10 10 0 0 0 -0.0286179 0 0 2 0 0 0 28 C 2 7.53275 10 10 0 0 0 0.00789532 0 0 1 3 0 0 29 C 3 9.09359 10 10 0 0 0 0.0414187 0 0 2 4 0 0 30 C 4 10.7327 10 10 0 0 0 0.00793237 0 0 3 5 0 0 31 C 5 12.3868 10 10 0 0 0 -0.0286285 0 0 4 0 0 0 32 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.9 9318 10 10 0 0 0 -0.03108920 0 2 0 0 034 C 2 7.5 3443 10 10 0 0 0 0.06296150 0 1 3 0 035 C 3 9.1 9466 10 10 0 0 0 -0.06376060 0 2 4 0 036 C 4 10.7 344 10 10 0 0 0 0.06300380 0 3 5 0 037 C 5 12.3 932 10 10 0 0 0 -0.03111560 0 4 0 0 033 C 1 5.9762 10 10 0 0 0 -0.0188123 0 0 2 0 0 0 34 C 2 7.54065 10 10 0 0 0 0.0158277 0 0 1 3 0 0 35 C 3 9.13501 10 10 0 0 0 0.00599558 0 0 2 4 0 0 36 C 4 10.7407 10 10 0 0 0 0.0157219 0 0 3 5 0 0 37 C 5 12.3761 10 10 0 0 0 -0.0187329 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.9 9164 10 10 0 0 0 -0.003143310 0 2 0 0 040 C 2 7.5 857 10 10 0 0 0 0.0006614720 0 1 3 0 041 C 3 9.1 8101 10 10 0 0 0 0.004963680 0 2 4 0 042 C 4 10.7 857 10 10 0 0 0 0.0006403040 0 3 5 0 043 C 5 12.3 916 10 10 0 0 0 -0.003122150 0 4 0 0 039 C 1 5.95739 10 10 0 0 0 -0.000523885 0 0 2 0 0 0 40 C 2 7.5564 10 10 0 0 0 -0.00762015 0 0 1 3 0 0 41 C 3 9.14101 10 10 0 0 0 0.0162881 0 0 2 4 0 0 42 C 4 10.7564 10 10 0 0 0 -0.00761486 0 0 3 5 0 0 43 C 5 12.3574 10 10 0 0 0 -0.000529177 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.9 9146 10 10 0 0 0 -0.00276231 0 0 2 0 0 046 C 2 7.5 8624 10 10 0 0 0 0.0005133020 0 1 3 0 047 C 3 9.1 8199 10 10 0 0 0 0.00447684 0 0 2 4 0 048 C 4 10.7 862 10 10 0 0 0 0.0005768030 0 3 5 0 049 C 5 12.3 915 10 10 0 0 0 -0.002804640 0 4 0 0 045 C 1 5.95686 10 10 0 0 0 -0.00295281 0 0 2 0 0 0 46 C 2 7.55128 10 10 0 0 0 0.00253476 0 0 1 3 0 0 47 C 3 9.15049 10 10 0 0 0 0.000846684 0 0 2 4 0 0 48 C 4 10.7513 10 10 0 0 0 0.00253476 0 0 3 5 0 0 49 C 5 12.3569 10 10 0 0 0 -0.00296339 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5.9 9021 10 10 0 0 0 -0.001100690 0 2 0 0 052 C 2 7.5 8813 10 10 0 0 0 0.002651180 0 1 3 0 053 C 3 9.1 9106 10 10 0 0 0 -0.001582240 0 2 4 0 054 C 4 10.7 91 10 10 0 0 0 -0.0004974270 0 3 5 0 055 C 5 12.3 9 10 10 0 0 0 0.0005291770 0 4 0 0 051 C 1 5.95623 10 10 0 0 0 -0.00194208 0 0 2 0 0 0 52 C 2 7.55256 10 10 0 0 0 0.00112186 0 0 1 3 0 0 53 C 3 9.15101 10 10 0 0 0 0.0016087 0 0 2 4 0 0 54 C 4 10.7525 10 10 0 0 0 0.00116948 0 0 3 5 0 0 55 C 5 12.3562 10 10 0 0 0 -0.00195796 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5.9 8937 10 10 0 0 0 0.0005820950 0 2 0 0 058 C 2 7.5 9047 10 10 0 0 0 -0.001524030 0 1 3 0 059 C 3 9.1 8869 10 10 0 0 0 0.001000150 0 2 4 0 060 C 4 10.7 888 10 10 0 0 0 0.0006826390 0 3 5 0 061 C 5 12.3 90210 10 0 0 0 -0.000740848 0 0 4 0 0 057 C 1 5.955 10 10 0 0 0 -0.000751432 0 0 2 0 0 0 58 C 2 7.55358 10 10 0 0 0 -2.64589e-05 0 0 1 3 0 0 59 C 3 9.15211 10 10 0 0 0 0.00156636 0 0 2 4 0 0 60 C 4 10.7536 10 10 0 0 0 -4.7626e-05 0 0 3 5 0 0 61 C 5 12.355 10 10 0 0 0 -0.000740848 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5.9 8966 10 10 0 0 0 -2.64589e-050 0 2 0 0 064 C 2 7.5 8961 10 10 0 0 0 2.64589e-050 0 1 3 0 065 C 3 9.1 8961 10 10 0 0 0 0.000259297 0 0 2 4 0 066 C 4 10.7 901 10 10 0 0 0 -0.0002592970 0 3 5 0 067 C 5 12.3 901 10 10 0 0 0 00 0 4 0 0 063 C 1 5.95425 10 10 0 0 0 -0.000370424 0 0 2 0 0 0 64 C 2 7.55355 10 10 0 0 0 0.000439217 0 0 1 3 0 0 65 C 3 9.15368 10 10 0 0 0 -0.000111127 0 0 2 4 0 0 66 C 4 10.7536 10 10 0 0 0 0.000359841 0 0 3 5 0 0 67 C 5 12.3542 10 10 0 0 0 -0.000317506 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.9 8965 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 070 C 2 7.5 896310 10 0 0 0 0.000169337 0 0 1 3 0 071 C 3 9.1 8993 10 10 0 0 0 -0.0002804640 0 2 4 0 072 C 4 10.7 897 10 10 0 0 0 0.0003333820 0 3 5 0 073 C 5 12.3 901 10 10 0 0 0 -0.0002116710 0 4 0 0 069 C 1 5.95388 10 10 0 0 0 -0.000164045 0 0 2 0 0 0 70 C 2 7.55357 10 10 0 0 0 0.000169337 0 0 1 3 0 0 71 C 3 9.15358 10 10 0 0 0 5.29177e-06 0 0 2 4 0 0 72 C 4 10.7536 10 10 0 0 0 0.00014817 0 0 3 5 0 0 73 C 5 12.3539 10 10 0 0 0 -0.000158753 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.9 8964 10 10 0 0 0 1.35525e-210 0 2 0 0 076 C 2 7.5 896410 10 0 0 0 6.35013e-05 0 0 1 3 0 077 C 3 9.1 8976 10 10 0 0 0 1.05835e-05 0 0 2 4 0 078 C 4 10.7 899 10 10 0 0 0 -2.11671e-05 0 0 3 5 0 079 C 5 12.3 910 10 0 0 0 -5.29177e-05 0 0 4 0 0 075 C 1 5.95372 10 10 0 0 0 -6.8793e-05 0 0 2 0 0 0 76 C 2 7.55359 10 10 0 0 0 6.35013e-05 0 0 1 3 0 0 77 C 3 9.15358 10 10 0 0 0 6.8793e-05 0 0 2 4 0 0 78 C 4 10.7537 10 10 0 0 0 -1.05835e-05 0 0 3 5 0 0 79 C 5 12.3538 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 5.9 8964 10 10 0 0 0 5.29177e-060 0 2 0 0 082 C 2 7.5 8965 10 10 0 0 0 5.82095e-05 0 0 1 3 0 083 C 3 9.1 8977 10 10 0 0 0 5.29177e-060 0 2 4 0 084 C 4 10.7 899 10 10 0 0 0 -1.58753e-05 0 0 3 5 0 085 C 5 12.3 9 10 10 0 0 0 -5.29177e-050 0 4 0 0 081 C 1 5.95365 10 10 0 0 0 -2.64589e-05 0 0 2 0 0 0 82 C 2 7.5536 10 10 0 0 0 2.11671e-05 0 0 1 3 0 0 83 C 3 9.15359 10 10 0 0 0 6.35013e-05 0 0 2 4 0 0 84 C 4 10.7537 10 10 0 0 0 -5.82095e-05 0 0 3 5 0 0 85 C 5 12.3537 10 10 0 0 0 1.35525e-21 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5.9 8964 10 10 0 0 0 6.8793e-05 0 0 2 0 0 088 C 2 7.5 8977 10 10 0 0 0 -6.8793e-05 0 0 1 3 0 089 C 3 9.1 8977 10 10 0 0 0 6.8793e-050 0 2 4 0 090 C 4 10.7 899 10 10 0 0 0 -1.58753e-05 0 0 3 5 0 091 C 5 12.3 9 10 10 0 0 0 -5.29177e-050 0 4 0 0 087 C 1 5.95362 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 0 88 C 2 7.5536 10 10 0 0 0 3.70424e-05 0 0 1 3 0 0 89 C 3 9.15365 10 10 0 0 0 2.03288e-21 0 0 2 4 0 0 90 C 4 10.7537 10 10 0 0 0 -2.64589e-05 0 0 3 5 0 0 91 C 5 12.3537 10 10 0 0 0 2.03288e-21 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.9 896410 10 0 0 0 0 0 0 2 0 0 094 C 2 7.5 8971 10 10 0 0 0 0 0 0 1 3 0 095 C 3 9.1 897810 10 0 0 0 0 0 0 2 4 0 096 C 4 10.7 89910 10 0 0 0 0 0 0 3 5 0 097 C 5 12.3 910 10 0 0 0 0 0 0 4 0 0 093 C 1 5.95361 10 10 0 0 0 0 0 0 2 0 0 0 94 C 2 7.55361 10 10 0 0 0 0 0 0 1 3 0 0 95 C 3 9.15365 10 10 0 0 0 0 0 0 2 4 0 0 96 C 4 10.7536 10 10 0 0 0 0 0 0 3 5 0 0 97 C 5 12.3537 10 10 0 0 0 0 0 0 4 0 0 0
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