Changeset 4fc0ea for tests/Python/ForceAnnealing/post
- Timestamp:
- Apr 12, 2018, 10:03:28 AM (7 years ago)
- Branches:
- Candidate_v1.6.1, ChemicalSpaceEvaluator, TremoloParser_IncreasedPrecision
- Children:
- 8d56a6
- Parents:
- fba720
- git-author:
- Frederik Heber <frederik.heber@…> (09/06/17 14:03:42)
- git-committer:
- Frederik Heber <frederik.heber@…> (04/12/18 10:03:28)
- Location:
- tests/Python/ForceAnnealing/post
- Files:
-
- 4 edited
-
five_carbon_test_bondgraph.data (modified) (1 diff)
-
five_carbon_test_no-bondgraph.data (modified) (1 diff)
-
two_carbon_test_bondgraph.data (modified) (1 diff)
-
two_carbon_test_no-bondgraph.data (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data
rfba720 r4fc0ea 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 -0.26458 90 0 1 3 0 05 C 3 8.7 10 10 0 0 0 0.529177 0 0 2 4 0 06 C 4 10.8 10 10 0 0 0 -0.26458 90 0 3 5 0 04 C 2 7.6 10 10 0 0 0 -0.2645886245 0 0 1 3 0 0 5 C 3 8.7 10 10 0 0 0 0.529177249 0 0 2 4 0 0 6 C 4 10.8 10 10 0 0 0 -0.2645886245 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 -0.014002 0 0 2 0 0 010 C 2 7.57354 10 10 0 0 0 -0.2085810 0 1 3 0 011 C 3 8.7529 2 10 10 0 0 0 0.4451440 0 2 4 0 012 C 4 10.7735 10 10 0 0 0 -0.2085380 0 3 5 0 013 C 5 12.4 10 10 0 0 0 -0.014023 20 0 4 0 0 09 C 1 6 10 10 0 0 0 -0.01400203001 0 0 2 0 0 0 10 C 2 7.573541138 10 10 0 0 0 -0.2085805045 0 0 1 3 0 0 11 C 3 8.752917725 10 10 0 0 0 0.4451439019 0 0 2 4 0 0 12 C 4 10.77354114 10 10 0 0 0 -0.2085381703 0 0 3 5 0 0 13 C 5 12.4 10 10 0 0 0 -0.0140231971 0 0 4 0 0 0 14 14 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 15 C 1 5.9714 9 10 10 0 0 0 -0.03797380 0 2 0 0 016 C 2 7.4997 3 10 10 0 0 0 -0.03730170 0 1 3 0 017 C 3 8.9574 8 10 10 0 0 0 0.1505880 0 2 4 0 018 C 4 10.6998 10 10 0 0 0 -0.03737050 0 3 5 0 019 C 5 12.3715 10 10 0 0 0 -0.0379420 0 4 0 0 015 C 1 5.971485332 10 10 0 0 0 -0.03797375939 0 0 2 0 0 0 16 C 2 7.499725123 10 10 0 0 0 -0.03730170428 0 0 1 3 0 0 17 C 3 8.957476845 10 10 0 0 0 0.1505879697 0 0 2 4 0 0 18 C 4 10.6998099 10 10 0 0 0 -0.03737049732 0 0 3 5 0 0 19 C 5 12.3715028 10 10 0 0 0 -0.03794200875 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 -0.02551690 0 2 0 0 022 C 2 7.49102 10 10 0 0 0 -0.001793910 0 1 3 0 023 C 3 9.0394 1 10 10 0 0 0 0.0546640 0 2 4 0 024 C 4 10.691 1 10 10 0 0 0 -0.001899750 0 3 5 0 025 C 5 12.3392 10 10 0 0 0 -0.02545340 0 4 0 0 021 C 1 5.939241577 10 10 0 0 0 -0.02551692695 0 0 2 0 0 0 22 C 2 7.491024698 10 10 0 0 0 -0.001793910874 0 0 1 3 0 0 23 C 3 9.039406675 10 10 0 0 0 0.05466400982 0 0 2 4 0 0 24 C 4 10.69109008 10 10 0 0 0 -0.001899746324 0 0 3 5 0 0 25 C 5 12.33923697 10 10 0 0 0 -0.02545342568 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 -0.00437630 0 2 0 0 028 C 2 7.4997 5 10 10 0 0 0 -0.003810080 0 1 3 0 029 C 3 9.08428 10 10 0 0 0 0.01639920 0 2 4 0 030 C 4 10.699 8 10 10 0 0 0 -0.003767740 0 3 5 0 031 C 5 12.308 2 10 10 0 0 0 -0.004445090 0 4 0 0 027 C 1 5.908020821 10 10 0 0 0 -0.004376295849 0 0 2 0 0 0 28 C 2 7.49974728 10 10 0 0 0 -0.003810076193 0 0 1 3 0 0 29 C 3 9.084284251 10 10 0 0 0 0.01639920295 0 0 2 4 0 0 30 C 4 10.69978801 10 10 0 0 0 -0.003767742013 0 0 3 5 0 0 31 C 5 12.30815964 10 10 0 0 0 -0.004445088892 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 -0.00860971 0 0 2 0 0 034 C 2 7.4917 6 10 10 0 0 0 0.0137480 0 1 3 0 035 C 3 9.1014 7 10 10 0 0 0 -0.01078460 0 2 4 0 036 C 4 10.6908 10 10 0 0 0 0.01469530 0 3 5 0 037 C 5 12.3079 10 10 0 0 0 -0.009048930 0 4 0 0 033 C 1 5.90803068 10 10 0 0 0 -0.008609713841 0 0 2 0 0 0 34 C 2 7.491755649 10 10 0 0 0 0.01374802493 0 0 1 3 0 0 35 C 3 9.101466619 10 10 0 0 0 -0.01078463233 0 0 2 4 0 0 36 C 4 10.69084448 10 10 0 0 0 0.0146952522 0 0 3 5 0 0 37 C 5 12.30790257 10 10 0 0 0 -0.009048930958 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.9070 7 10 10 0 0 0 -0.006276040 0 2 0 0 040 C 2 7.4952 1 10 10 0 0 0 0.006582960 0 1 3 0 041 C 3 9.09579 10 10 0 0 0 -0.0006720550 0 2 4 0 042 C 4 10.695 1 10 10 0 0 0 0.006609420 0 3 5 0 043 C 5 12.306 9 10 10 0 0 0 -0.006244290 0 4 0 0 039 C 1 5.907068915 10 10 0 0 0 -0.006276042173 0 0 2 0 0 0 40 C 2 7.495208175 10 10 0 0 0 0.006582964978 0 0 1 3 0 0 41 C 3 9.095794373 10 10 0 0 0 -0.0006720551062 0 0 2 4 0 0 42 C 4 10.69507011 10 10 0 0 0 0.00660942384 0 0 3 5 0 0 43 C 5 12.30685843 10 10 0 0 0 -0.006244291538 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.9050 6 10 10 0 0 0 -0.00418050 0 2 0 0 046 C 2 7.49716 10 10 0 0 0 0.003286190 0 1 3 0 047 C 3 9.0954 7 10 10 0 0 0 0.00186270 0 2 4 0 048 C 4 10.697 3 10 10 0 0 0 0.003106270 0 3 5 0 049 C 5 12.305 10 10 0 0 0 -0.004074660 0 4 0 0 045 C 1 5.905058394 10 10 0 0 0 -0.004180500267 0 0 2 0 0 0 46 C 2 7.497160285 10 10 0 0 0 0.003286190716 0 0 1 3 0 0 47 C 3 9.095466647 10 10 0 0 0 0.001862703916 0 0 2 4 0 0 48 C 4 10.69727546 10 10 0 0 0 0.003106270452 0 0 3 5 0 0 49 C 5 12.30503922 10 10 0 0 0 -0.004074664817 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 -0.002201380 0 2 0 0 052 C 2 7.4988 10 10 0 0 0 0.000746140 0 1 3 0 053 C 3 9.09605 10 10 0 0 0 0.002963390 0 2 4 0 054 C 4 10.6989 10 10 0 0 0 0.0008202250 0 3 5 0 055 C 5 12.303 3 10 10 0 0 0 -0.002328380 0 4 0 0 051 C 1 5.902962811 10 10 0 0 0 -0.002201377356 0 0 2 0 0 0 52 C 2 7.49880335 10 10 0 0 0 0.0007461399211 0 0 1 3 0 0 53 C 3 9.096052786 10 10 0 0 0 0.002963392594 0 0 2 4 0 0 54 C 4 10.69892719 10 10 0 0 0 0.0008202247359 0 0 3 5 0 0 55 C 5 12.30325386 10 10 0 0 0 -0.002328379896 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5.9016 7 10 10 0 0 0 -0.001238270 0 2 0 0 058 C 2 7.49933 10 10 0 0 0 0.000269880 0 1 3 0 059 C 3 9.097 5 10 10 0 0 0 0.002079670 0 2 4 0 060 C 4 10.699 6 10 10 0 0 0 0.0001587530 0 3 5 0 061 C 5 12.30 2 10 10 0 0 0 -0.001270030 0 4 0 0 057 C 1 5.901665565 10 10 0 0 0 -0.001238274763 0 0 2 0 0 0 58 C 2 7.499330448 10 10 0 0 0 0.000269880397 0 0 1 3 0 0 59 C 3 9.097498397 10 10 0 0 0 0.002079666589 0 0 2 4 0 0 60 C 4 10.69955305 10 10 0 0 0 0.0001587531747 0 0 3 5 0 0 61 C 5 12.30195254 10 10 0 0 0 -0.001270025398 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5.9002 8 10 10 0 0 0 -0.000418050 0 2 0 0 064 C 2 7.4994 9 10 10 0 0 0 0.0007196810 0 1 3 0 065 C 3 9.10006 10 10 0 0 0 -0.0005450530 0 2 4 0 066 C 4 10.699 6 10 10 0 0 0 0.0007725990 0 3 5 0 067 C 5 12.300 6 10 10 0 0 0 -0.0005291770 0 4 0 0 063 C 1 5.90027892 10 10 0 0 0 -0.0004180500267 0 0 2 0 0 0 64 C 2 7.499489304 10 10 0 0 0 0.0007196810586 0 0 1 3 0 0 65 C 3 9.100061365 10 10 0 0 0 -0.0005450525665 0 0 2 4 0 0 66 C 4 10.69957858 10 10 0 0 0 0.0007725987835 0 0 3 5 0 0 67 C 5 12.30059183 10 10 0 0 0 -0.000529177249 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.9001 8 10 10 0 0 0 -0.0001587530 0 2 0 0 070 C 2 7.49988 10 10 0 0 0 0.00014817 0 0 1 3 0 071 C 3 9.0998 6 10 10 0 0 0 -2.11671e-05 0 0 2 4 0 072 C 4 10.699 8 10 10 0 0 0 0.0002963390 0 3 5 0 073 C 5 12.3003 10 10 0 0 0 -0.0002645890 0 4 0 0 069 C 1 5.90017796 10 10 0 0 0 -0.0001587531747 0 0 2 0 0 0 70 C 2 7.499883535 10 10 0 0 0 0.0001481696297 0 0 1 3 0 0 71 C 3 9.09985546 10 10 0 0 0 -2.116708996e-05 0 0 2 4 0 0 72 C 4 10.69977343 10 10 0 0 0 0.0002963392594 0 0 3 5 0 0 73 C 5 12.30030962 10 10 0 0 0 -0.0002645886245 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.9001 4 10 10 0 0 0 -9.52519e-05 0 0 2 0 0 076 C 2 7.49996 10 10 0 0 0 4.7626e-05 0 0 1 3 0 077 C 3 9.0998 7 10 10 0 0 0 6.35013e-05 0 0 2 4 0 078 C 4 10.699 9 10 10 0 0 0 0.0001428780 0 3 5 0 079 C 5 12.300 2 10 10 0 0 0 -0.0001587530 0 4 0 0 075 C 1 5.900139903 10 10 0 0 0 -9.525190482e-05 0 0 2 0 0 0 76 C 2 7.499963154 10 10 0 0 0 4.762595241e-05 0 0 1 3 0 0 77 C 3 9.099865847 10 10 0 0 0 6.350126988e-05 0 0 2 4 0 0 78 C 4 10.69987014 10 10 0 0 0 0.0001428778572 0 0 3 5 0 0 79 C 5 12.30016096 10 10 0 0 0 -0.0001587531747 0 0 4 0 0 0 80 80 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 5.9001 1 10 10 0 0 0 -5.82095e-05 0 0 2 0 0 082 C 2 7. 510 10 0 0 0 0 0 0 1 3 0 083 C 3 9.0998 9 10 10 0 0 0 0.0001164190 0 2 4 0 084 C 4 10. 7 10 10 0 0 0 -5.29177e-06 0 0 3 5 0 085 C 5 12.300 1 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 081 C 1 5.900108534 10 10 0 0 0 -5.820949739e-05 0 0 2 0 0 0 82 C 2 7.499997441 10 10 0 0 0 0 0 0 1 3 0 0 83 C 3 9.099888801 10 10 0 0 0 0.0001164189948 0 0 2 4 0 0 84 C 4 10.69995141 10 10 0 0 0 -5.29177249e-06 0 0 3 5 0 0 85 C 5 12.30005382 10 10 0 0 0 -5.29177249e-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 -4.23342e-05 0 0 2 0 0 088 C 2 7.5 10 10 0 0 0 5.29177e-06 0 0 1 3 0 089 C 3 9.09993 10 10 0 0 0 7.40848e-05 0 0 2 4 0 090 C 4 10. 7 10 10 0 0 0 -3.70424e-05 0 0 3 5 0 091 C 5 12.3 10 10 0 0 0 1.35525e-21 0 0 4 0 0 087 C 1 5.900082776 10 10 0 0 0 -4.233417992e-05 0 0 2 0 0 0 88 C 2 7.500003602 10 10 0 0 0 5.29177249e-06 0 0 1 3 0 0 89 C 3 9.099933391 10 10 0 0 0 7.408481486e-05 0 0 2 4 0 0 90 C 4 10.69995496 10 10 0 0 0 -3.704240743e-05 0 0 3 5 0 0 91 C 5 12.30002527 10 10 0 0 0 1.355252716e-21 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.9000 410 10 0 0 0 0 0 0 2 0 0 094 C 2 7.5000 110 10 0 0 0 0 0 0 1 3 0 095 C 3 9.09999 10 10 0 0 0 0 0 0 2 4 0 096 C 4 10.6999 10 10 0 0 0 0 0 0 3 5 0 097 C 5 12.3 10 10 0 0 0 0 0 0 4 0 0 093 C 1 5.90003685 10 10 0 0 0 0 0 0 2 0 0 0 94 C 2 7.500007872 10 10 0 0 0 0 0 0 1 3 0 0 95 C 3 9.099992352 10 10 0 0 0 0 0 0 2 4 0 0 96 C 4 10.69994998 10 10 0 0 0 0 0 0 3 5 0 0 97 C 5 12.30001295 10 10 0 0 0 0 0 0 4 0 0 0 -
tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data
rfba720 r4fc0ea 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 -0.26458 90 0 1 3 0 05 C 3 8.7 10 10 0 0 0 0.529177 0 0 2 4 0 06 C 4 10.8 10 10 0 0 0 -0.26458 90 0 3 5 0 04 C 2 7.6 10 10 0 0 0 -0.2645886245 0 0 1 3 0 0 5 C 3 8.7 10 10 0 0 0 0.529177249 0 0 2 4 0 0 6 C 4 10.8 10 10 0 0 0 -0.2645886245 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 -0.014002 0 0 2 0 0 010 C 2 7.57354 10 10 0 0 0 -0.2085810 0 1 3 0 011 C 3 8.7529 2 10 10 0 0 0 0.4451440 0 2 4 0 012 C 4 10.7735 10 10 0 0 0 -0.2085380 0 3 5 0 013 C 5 12.4 10 10 0 0 0 -0.014023 20 0 4 0 0 09 C 1 6 10 10 0 0 0 -0.01400203001 0 0 2 0 0 0 10 C 2 7.573541138 10 10 0 0 0 -0.2085805045 0 0 1 3 0 0 11 C 3 8.752917725 10 10 0 0 0 0.4451439019 0 0 2 4 0 0 12 C 4 10.77354114 10 10 0 0 0 -0.2085381703 0 0 3 5 0 0 13 C 5 12.4 10 10 0 0 0 -0.0140231971 0 0 4 0 0 0 14 14 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 15 C 1 5.998 6 10 10 0 0 0 -0.0654010 0 2 0 0 016 C 2 7.4750 1 10 10 0 0 0 0.04329730 0 1 3 0 017 C 3 9.0332 4 10 10 0 0 0 0.04425510 0 2 4 0 018 C 4 10.675 1 10 10 0 0 0 0.0432020 0 3 5 0 019 C 5 12.398 6 10 10 0 0 0 -0.06535340 0 4 0 0 015 C 1 5.998599797 10 10 0 0 0 -0.0654010162 0 0 2 0 0 0 16 C 2 7.475005374 10 10 0 0 0 0.04329728251 0 0 1 3 0 0 17 C 3 9.033235043 10 10 0 0 0 0.04425509333 0 0 2 4 0 0 18 C 4 10.67509978 10 10 0 0 0 0.04320203061 0 0 3 5 0 0 19 C 5 12.39859768 10 10 0 0 0 -0.06535339025 0 0 4 0 0 0 20 20 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 21 C 1 5.9968 2 10 10 0 0 0 -0.05550010 0 2 0 0 022 C 2 7.49194 10 10 0 0 0 0.04081010 0 1 3 0 023 C 3 9.0641 8 10 10 0 0 0 0.02941170 0 2 4 0 024 C 4 10.69 2 10 10 0 0 0 0.04073610 0 3 5 0 025 C 5 12.3968 10 10 0 0 0 -0.05545780 0 4 0 0 021 C 1 5.996818153 10 10 0 0 0 -0.05550010988 0 0 2 0 0 0 22 C 2 7.491943473 10 10 0 0 0 0.04081014944 0 0 1 3 0 0 23 C 3 9.064179956 10 10 0 0 0 0.0294116715 0 0 2 4 0 0 24 C 4 10.69199365 10 10 0 0 0 0.04073606463 0 0 3 5 0 0 25 C 5 12.39681225 10 10 0 0 0 -0.0554577757 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 0.0968606 0 0 2 0 0 028 C 2 7.76987 10 10 0 0 0 -0.2261760 0 1 3 0 029 C 3 9.125 5 10 10 0 0 0 0.2592810 0 2 4 0 030 C 4 10.971 1 10 10 0 0 0 -0.227493 0 0 3 5 0 031 C 5 12.3868 10 10 0 0 0 0.09752740 0 4 0 0 027 C 1 5.986831043 10 10 0 0 0 0.09686060366 0 0 2 0 0 0 28 C 2 7.769872444 10 10 0 0 0 -0.226175648 0 0 1 3 0 0 29 C 3 9.125496114 10 10 0 0 0 0.2592809767 0 0 2 4 0 0 30 C 4 10.9710688 10 10 0 0 0 -0.2274932993 0 0 3 5 0 0 31 C 5 12.38680622 10 10 0 0 0 0.09752736699 0 0 4 0 0 0 32 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.99318 10 10 0 0 0 -0.03108920 0 2 0 0 034 C 2 7.5344 3 10 10 0 0 0 0.06296150 0 1 3 0 035 C 3 9.1946 6 10 10 0 0 0 -0.06376060 0 2 4 0 036 C 4 10.734 4 10 10 0 0 0 0.06300380 0 3 5 0 037 C 5 12.393 2 10 10 0 0 0 -0.03111560 0 4 0 0 033 C 1 5.99318017 10 10 0 0 0 -0.03108916338 0 0 2 0 0 0 34 C 2 7.534426342 10 10 0 0 0 0.06296150909 0 0 1 3 0 0 35 C 3 9.194657646 10 10 0 0 0 -0.06376056673 0 0 2 4 0 0 36 C 4 10.73437687 10 10 0 0 0 0.06300384327 0 0 3 5 0 0 37 C 5 12.39318502 10 10 0 0 0 -0.03111562224 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.9916 4 10 10 0 0 0 -0.003143310 0 2 0 0 040 C 2 7.585 7 10 10 0 0 0 0.0006614720 0 1 3 0 041 C 3 9.1810 1 10 10 0 0 0 0.004963680 0 2 4 0 042 C 4 10.7857 10 10 0 0 0 0.0006403040 0 3 5 0 043 C 5 12.3916 10 10 0 0 0 -0.003122150 0 4 0 0 039 C 1 5.991637462 10 10 0 0 0 -0.003143312859 0 0 2 0 0 0 40 C 2 7.585696272 10 10 0 0 0 0.0006614715613 0 0 1 3 0 0 41 C 3 9.181006837 10 10 0 0 0 0.004963682596 0 0 2 4 0 0 42 C 4 10.78571129 10 10 0 0 0 0.0006403044713 0 0 3 5 0 0 43 C 5 12.39164214 10 10 0 0 0 -0.003122145769 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.99146 10 10 0 0 0 -0.002762310 0 2 0 0 046 C 2 7.58624 10 10 0 0 0 0.0005133020 0 1 3 0 047 C 3 9.18199 10 10 0 0 0 0.004476840 0 2 4 0 048 C 4 10.7862 10 10 0 0 0 0.0005768030 0 3 5 0 049 C 5 12.391 5 10 10 0 0 0 -0.002804640 0 4 0 0 045 C 1 5.991463941 10 10 0 0 0 -0.00276230524 0 0 2 0 0 0 46 C 2 7.586240632 10 10 0 0 0 0.0005133019315 0 0 1 3 0 0 47 C 3 9.181992781 10 10 0 0 0 0.004476839527 0 0 2 4 0 0 48 C 4 10.78623835 10 10 0 0 0 0.0005768032014 0 0 3 5 0 0 49 C 5 12.39147007 10 10 0 0 0 -0.00280463942 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 0 0 -0.001100690 0 2 0 0 052 C 2 7.5881 3 10 10 0 0 0 0.002651180 0 1 3 0 053 C 3 9.1910 6 10 10 0 0 0 -0.001582240 0 2 4 0 054 C 4 10.791 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 5.990205908 10 10 0 0 0 -0.001100688678 0 0 2 0 0 0 52 C 2 7.588126448 10 10 0 0 0 0.002651178017 0 0 1 3 0 0 53 C 3 9.191059183 10 10 0 0 0 -0.001582239975 0 0 2 4 0 0 54 C 4 10.79102586 10 10 0 0 0 -0.0004974266141 0 0 3 5 0 0 55 C 5 12.38995003 10 10 0 0 0 0.000529177249 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5.98937 10 10 0 0 0 0.0005820950 0 2 0 0 058 C 2 7.5904 7 10 10 0 0 0 -0.001524030 0 1 3 0 059 C 3 9.18869 10 10 0 0 0 0.001000150 0 2 4 0 060 C 4 10.7888 10 10 0 0 0 0.0006826390 0 3 5 0 061 C 5 12.390 2 10 10 0 0 0 -0.0007408480 0 4 0 0 057 C 1 5.989372562 10 10 0 0 0 0.0005820949739 0 0 2 0 0 0 58 C 2 7.590465046 10 10 0 0 0 -0.001524030477 0 0 1 3 0 0 59 C 3 9.188691625 10 10 0 0 0 0.001000145001 0 0 2 4 0 0 60 C 4 10.78880898 10 10 0 0 0 0.0006826386512 0 0 3 5 0 0 61 C 5 12.39019131 10 10 0 0 0 -0.0007408481486 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5.98966 10 10 0 0 0 -2.64589e-05 0 0 2 0 0 064 C 2 7.58961 10 10 0 0 0 2.64589e-05 0 0 1 3 0 065 C 3 9.1896 1 10 10 0 0 0 0.0002592970 0 2 4 0 066 C 4 10.790 1 10 10 0 0 0 -0.0002592970 0 3 5 0 067 C 5 12.390 110 10 0 0 0 0 0 0 4 0 0 063 C 1 5.989660826 10 10 0 0 0 -2.645886245e-05 0 0 2 0 0 0 64 C 2 7.589611413 10 10 0 0 0 2.645886245e-05 0 0 1 3 0 0 65 C 3 9.189608568 10 10 0 0 0 0.000259296852 0 0 2 4 0 0 66 C 4 10.79009139 10 10 0 0 0 -0.000259296852 0 0 3 5 0 0 67 C 5 12.39005057 10 10 0 0 0 0 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.9896 5 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 070 C 2 7.5896 3 10 10 0 0 0 0.000169337 0 0 1 3 0 071 C 3 9.1899 3 10 10 0 0 0 -0.0002804640 0 2 4 0 072 C 4 10.7897 10 10 0 0 0 0.0003333820 0 3 5 0 073 C 5 12.390 1 10 10 0 0 0 -0.0002116710 0 4 0 0 069 C 1 5.989648293 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0 70 C 2 7.58962598 10 10 0 0 0 0.0001693367197 0 0 1 3 0 0 71 C 3 9.189929498 10 10 0 0 0 -0.000280463942 0 0 2 4 0 0 72 C 4 10.78973837 10 10 0 0 0 0.0003333816669 0 0 3 5 0 0 73 C 5 12.39005057 10 10 0 0 0 -0.0002116708996 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.9896 4 10 10 0 0 0 1.35525e-21 0 0 2 0 0 076 C 2 7.58964 10 10 0 0 0 6.35013e-05 0 0 1 3 0 077 C 3 9.18976 10 10 0 0 0 1.05835e-05 0 0 2 4 0 078 C 4 10.7899 10 10 0 0 0 -2.11671e-05 0 0 3 5 0 079 C 5 12.39 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 075 C 1 5.989639938 10 10 0 0 0 1.355252716e-21 0 0 2 0 0 0 76 C 2 7.589643245 10 10 0 0 0 6.350126988e-05 0 0 1 3 0 0 77 C 3 9.189762741 10 10 0 0 0 1.058354498e-05 0 0 2 4 0 0 78 C 4 10.78993695 10 10 0 0 0 -2.116708996e-05 0 0 3 5 0 0 79 C 5 12.3900294 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0 80 80 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 5.9896 4 10 10 0 0 0 5.29177e-06 0 0 2 0 0 082 C 2 7.58965 10 10 0 0 0 5.82095e-05 0 0 1 3 0 083 C 3 9.1897 7 10 10 0 0 0 5.29177e-06 0 0 2 4 0 084 C 4 10.7899 10 10 0 0 0 -1.58753e-05 0 0 3 5 0 085 C 5 12.39 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 081 C 1 5.989639938 10 10 0 0 0 5.29177249e-06 0 0 2 0 0 0 82 C 2 7.589653604 10 10 0 0 0 5.820949739e-05 0 0 1 3 0 0 83 C 3 9.189768804 10 10 0 0 0 5.29177249e-06 0 0 2 4 0 0 84 C 4 10.78992509 10 10 0 0 0 -1.587531747e-05 0 0 3 5 0 0 85 C 5 12.39002234 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5.98964 10 10 0 0 0 6.8793e-05 0 0 2 0 0 088 C 2 7.5897 7 10 10 0 0 0 -6.8793e-05 0 0 1 3 0 089 C 3 9.18977 10 10 0 0 0 6.8793e-05 0 0 2 4 0 090 C 4 10.789 9 10 10 0 0 0 -1.58753e-05 0 0 3 5 0 091 C 5 12.39 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 087 C 1 5.989640467 10 10 0 0 0 6.879304237e-05 0 0 2 0 0 0 88 C 2 7.589767551 10 10 0 0 0 -6.879304237e-05 0 0 1 3 0 0 89 C 3 9.189774868 10 10 0 0 0 6.879304237e-05 0 0 2 4 0 0 90 C 4 10.78988952 10 10 0 0 0 -1.587531747e-05 0 0 3 5 0 0 91 C 5 12.39001705 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.98964 10 10 0 0 0 0 0 0 2 0 0 094 C 2 7.5897 110 10 0 0 0 0 0 0 1 3 0 095 C 3 9.18978 10 10 0 0 0 0 0 0 2 4 0 096 C 4 10.789 910 10 0 0 0 0 0 0 3 5 0 097 C 5 12.39 10 10 0 0 0 0 0 0 4 0 0 093 C 1 5.98964104 10 10 0 0 0 0 0 0 2 0 0 0 94 C 2 7.58970583 10 10 0 0 0 0 0 0 1 3 0 0 95 C 3 9.189781438 10 10 0 0 0 0 0 0 2 4 0 0 96 C 4 10.78988794 10 10 0 0 0 0 0 0 3 5 0 0 97 C 5 12.39001176 10 10 0 0 0 0 0 0 4 0 0 0 -
tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data
rfba720 r4fc0ea 1 1 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 2 2 # Box 20 0 0 0 20 0 0 0 20 3 C 1 7.6 10 10 0 0 0 -0.26458 90 0 2 0 0 04 C 2 8.7 10 10 0 0 0 0.26458 90 0 1 0 0 03 C 1 7.6 10 10 0 0 0 -0.2645886245 0 0 2 0 0 0 4 C 2 8.7 10 10 0 0 0 0.2645886245 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 0 0 -0.236585 0 0 2 0 0 07 C 2 8.7264 6 10 10 0 0 0 0.236585 0 0 1 0 0 06 C 1 7.573541138 10 10 0 0 0 -0.2365845645 0 0 2 0 0 0 7 C 2 8.726458862 10 10 0 0 0 0.2365845645 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 0 0 -1.05835e-05 0 0 2 0 0 010 C 2 8.9499 9 10 10 0 0 0 1.05835e-05 0 0 1 0 0 09 C 1 7.350010748 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0 10 C 2 8.949989252 10 10 0 0 0 1.058354498e-05 0 0 1 0 0 0 11 11 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 12 C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 013 C 2 8.9 510 10 0 0 0 0 0 0 1 0 0 012 C 1 7.350000748 10 10 0 0 0 0 0 0 2 0 0 0 13 C 2 8.949999252 10 10 0 0 0 0 0 0 1 0 0 0 -
tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data
rfba720 r4fc0ea 1 1 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 2 2 # Box 20 0 0 0 20 0 0 0 20 3 C 1 7.6 10 10 0 0 0 -0.26458 90 0 2 0 0 04 C 2 8.7 10 10 0 0 0 0.26458 90 0 1 0 0 03 C 1 7.6 10 10 0 0 0 -0.2645886245 0 0 2 0 0 0 4 C 2 8.7 10 10 0 0 0 0.2645886245 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 0 0 -0.236585 0 0 2 0 0 07 C 2 8.7264 6 10 10 0 0 0 0.236585 0 0 1 0 0 06 C 1 7.573541138 10 10 0 0 0 -0.2365845645 0 0 2 0 0 0 7 C 2 8.726458862 10 10 0 0 0 0.2365845645 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 0 0 -1.05835e-05 0 0 2 0 0 010 C 2 8.9499 9 10 10 0 0 0 1.05835e-05 0 0 1 0 0 09 C 1 7.350010748 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0 10 C 2 8.949989252 10 10 0 0 0 1.058354498e-05 0 0 1 0 0 0 11 11 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 12 C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 013 C 2 8.9 510 10 0 0 0 0 0 0 1 0 0 012 C 1 7.350000748 10 10 0 0 0 0 0 0 2 0 0 0 13 C 2 8.949999252 10 10 0 0 0 0 0 0 1 0 0 0
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