- Timestamp:
- Jun 21, 2018, 8:31:25 AM (7 years ago)
- Branches:
- Candidate_v1.6.1, ChemicalSpaceEvaluator
- Children:
- d83d64, f5ea10
- Parents:
- 3e334e (diff), 4fc0ea (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the(diff)links above to see all the changes relative to each parent. - File:
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- 1 edited
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tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data
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ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 6.0597 7 10 10 0 0 0 -0.02564920 0 2 0 0 034 C 2 7.611 3 10 10 0 0 0 -0.07062930 0 1 3 0 035 C 3 9.0293 6 10 10 0 0 0 0.09402420 0 2 4 0 036 C 4 10.6251 10 10 0 0 0 0.02987730 0 3 5 0 037 C 5 12.2773 10 10 0 0 0 -0.02762310 0 4 0 0 033 C 1 6.059768712 10 10 0 0 0 -0.02564922126 0 0 2 0 0 0 34 C 2 7.611296278 10 10 0 0 0 -0.07062928742 0 0 1 3 0 0 35 C 3 9.029355996 10 10 0 0 0 0.0940242136 0 0 2 4 0 0 36 C 4 10.62510996 10 10 0 0 0 0.02987734748 0 0 3 5 0 0 37 C 5 12.27732239 10 10 0 0 0 -0.0276230524 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 6.0602 9 10 10 0 0 0 -0.03369270 0 2 0 0 040 C 2 7.5966 2 10 10 0 0 0 -0.04247710 0 1 3 0 041 C 3 9.05268 10 10 0 0 0 0.0561775 0 0 2 4 0 042 C 4 10.614 9 10 10 0 0 0 0.0446520 0 3 5 0 043 C 5 12.2615 10 10 0 0 0 -0.02465970 0 4 0 0 039 C 1 6.06028848 10 10 0 0 0 -0.03369271544 0 0 2 0 0 0 40 C 2 7.596617768 10 10 0 0 0 -0.04247705778 0 0 1 3 0 0 41 C 3 9.052682161 10 10 0 0 0 0.05617745675 0 0 2 4 0 0 42 C 4 10.6148573 10 10 0 0 0 0.04465197627 0 0 3 5 0 0 43 C 5 12.26152982 10 10 0 0 0 -0.0246596598 0 0 4 0 0 0 44 44 # 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ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 6.02128 10 10 0 0 0 -0.02572330 0 2 0 0 070 C 2 7.5726 7 10 10 0 0 0 -0.00809641 0 0 1 3 0 071 C 3 9.1087 6 10 10 0 0 0 0.01023960 0 2 4 0 072 C 4 10.6642 10 10 0 0 0 0.01802380 0 3 5 0 073 C 5 12.253 7 10 10 0 0 0 0.005556360 0 4 0 0 069 C 1 6.021282489 10 10 0 0 0 -0.02572330607 0 0 2 0 0 0 70 C 2 7.572668891 10 10 0 0 0 -0.00809641191 0 0 1 3 0 0 71 C 3 9.108759958 10 10 0 0 0 0.01023957977 0 0 2 4 0 0 72 C 4 10.66424669 10 10 0 0 0 0.0180237771 0 0 3 5 0 0 73 C 5 12.25365054 10 10 0 0 0 0.005556361115 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 6.01067 10 10 0 0 0 -0.02320440 0 2 0 0 076 C 2 7.5668 2 10 10 0 0 0 -0.005196520 0 1 3 0 077 C 3 9.11315 10 10 0 0 0 0.005884450 0 2 4 0 078 C 4 10.6706 10 10 0 0 0 0.0132030 0 3 5 0 079 C 5 12.253 10 10 0 0 0 0.00931352 0 0 4 0 0 075 C 1 6.010672841 10 10 0 0 0 -0.02320442237 0 0 2 0 0 0 76 C 2 7.566817853 10 10 0 0 0 -0.005196520585 0 0 1 3 0 0 77 C 3 9.113152318 10 10 0 0 0 0.005884451009 0 0 2 4 0 0 78 C 4 10.67060341 10 10 0 0 0 0.01320297236 0 0 3 5 0 0 79 C 5 12.2530296 10 10 0 0 0 0.009313519582 0 0 4 0 0 0 80 80 # 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ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.9816 3 10 10 0 0 0 -0.01664260 0 2 0 0 094 C 2 7.55018 10 10 0 0 0 -0.002772890 0 1 3 0 095 C 3 9.11349 10 10 0 0 0 0.0014817 0 0 2 4 0 096 C 4 10.679 6 10 10 0 0 0 0.00327561 0 0 3 5 0 097 C 5 12.251 9 10 10 0 0 0 0.01465820 0 4 0 0 093 C 1 5.981627307 10 10 0 0 0 -0.01664262448 0 0 2 0 0 0 94 C 2 7.550183723 10 10 0 0 0 -0.002772888785 0 0 1 3 0 0 95 C 3 9.113490776 10 10 0 0 0 0.001481696297 0 0 2 4 0 0 96 C 4 10.67957226 10 10 0 0 0 0.003275607171 0 0 3 5 0 0 97 C 5 12.25186135 10 10 0 0 0 0.0146582098 0 0 4 0 0 0 98 98 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 99 C 1 5.9737 5 10 10 0 0 0 -0.01483280 0 2 0 0 0100 C 2 7.5457 2 10 10 0 0 0 -0.002365420 0 1 3 0 0101 C 3 9.1132 2 10 10 0 0 0 0.0006244290 0 2 4 0 0102 C 4 10.681 9 10 10 0 0 0 0.003450240 0 3 5 0 0103 C 5 12.257 1 10 10 0 0 0 0.01312360 0 4 0 0 099 C 1 5.973746305 10 10 0 0 0 -0.01483283829 0 0 2 0 0 0 100 C 2 7.545717433 10 10 0 0 0 -0.002365422303 0 0 1 3 0 0 101 C 3 9.113218548 10 10 0 0 0 0.0006244291538 0 0 2 4 0 0 102 C 4 10.68189089 10 10 0 0 0 0.003450235663 0 0 3 5 0 0 103 C 5 12.25709319 10 10 0 0 0 0.01312359578 0 0 4 0 0 0 104 104 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 105 C 1 5.96682 10 10 0 0 0 -0.01314480 0 2 0 0 0106 C 2 7.54198 10 10 0 0 0 -0.0019950 0 1 3 0 0107 C 3 9.11337 10 10 0 0 0 0.0005503440 0 2 4 0 0108 C 4 10.6858 10 10 0 0 0 0.002630010 0 3 5 0 0109 C 5 12.263 2 10 10 0 0 0 0.01195940 0 4 0 0 0105 C 1 5.966821978 10 10 0 0 0 -0.01314476287 0 0 2 0 0 0 106 C 2 7.541983887 10 10 0 0 0 -0.001994998229 0 0 1 3 0 0 107 C 3 9.113374729 10 10 0 0 0 0.000550344339 0 0 2 4 0 0 108 C 4 10.68580822 10 10 0 0 0 0.002630010928 0 0 3 5 0 0 109 C 5 12.26317281 10 10 0 0 0 0.01195940583 0 0 4 0 0 0 110 110 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 111 C 1 5.9607 2 10 10 0 0 0 -0.01160490 0 2 0 0 0112 C 2 7.53879 10 10 0 0 0 -0.001688080 0 1 3 0 0113 C 3 9.1136 7 10 10 0 0 0 0.0003439650 0 2 4 0 0114 C 4 10.689 2 10 10 0 0 0 0.002100830 0 3 5 0 0115 C 5 12.2687 10 10 0 0 0 0.01084810 0 4 0 0 0111 C 1 5.960719399 10 10 0 0 0 -0.01160485707 0 0 2 0 0 0 112 C 2 7.538792742 10 10 0 0 0 -0.001688075424 0 0 1 3 0 0 113 C 3 9.113665642 10 10 0 0 0 0.0003439652118 0 0 2 4 0 0 114 C 4 10.6891607 10 10 0 0 0 0.002100833679 0 0 3 5 0 0 115 C 5 12.26873874 10 10 0 0 0 0.0108481336 0 0 4 0 0 0 116 116 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 117 C 1 5.9553 1 10 10 0 0 0 -0.01023430 0 2 0 0 0118 C 2 7.5359 7 10 10 0 0 0 -0.001471110 0 1 3 0 0119 C 3 9.1138 5 10 10 0 0 0 0.0001957960 0 2 4 0 0120 C 4 10.692 1 10 10 0 0 0 0.001825660 0 3 5 0 0121 C 5 12.2738 10 10 0 0 0 0.009683940 0 4 0 0 0117 C 1 5.955306797 10 10 0 0 0 -0.010234288 0 0 2 0 0 0 118 C 2 7.535965348 10 10 0 0 0 -0.001471112752 0 0 1 3 0 0 119 C 3 9.113849518 10 10 0 0 0 0.0001957955821 0 0 2 4 0 0 120 C 4 10.69209395 10 10 0 0 0 0.001825661509 0 0 3 5 0 0 121 C 5 12.27380825 10 10 0 0 0 0.009683943657 0 0 4 0 0 0 122 122 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 123 C 1 5.95052 10 10 0 0 0 -0.009027760 0 2 0 0 0124 C 2 7.5334 6 10 10 0 0 0 -0.00128590 0 1 3 0 0125 C 3 9.1139 7 10 10 0 0 0 0.0001164190 0 2 4 0 0126 C 4 10.6947 10 10 0 0 0 0.001518740 0 3 5 0 0127 C 5 12.2783 10 10 0 0 0 0.008678510 0 4 0 0 0123 C 1 5.95052086 10 10 0 0 0 -0.009027763868 0 0 2 0 0 0 124 C 2 7.533456759 10 10 0 0 0 -0.001285900715 0 0 1 3 0 0 125 C 3 9.113969675 10 10 0 0 0 0.0001164189948 0 0 2 4 0 0 126 C 4 10.69470069 10 10 0 0 0 0.001518738705 0 0 3 5 0 0 127 C 5 12.27834101 10 10 0 0 0 0.008678506884 0 0 4 0 0 0 128 128 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 129 C 1 5.9462 9 10 10 0 0 0 -0.007969410 0 2 0 0 0130 C 2 7.53123 10 10 0 0 0 -0.001127150 0 1 3 0 0131 C 3 9.11404 10 10 0 0 0 7.93766e-05 0 0 2 4 0 0132 C 4 10.69 7 10 10 0 0 0 0.001291190 0 3 5 0 0133 C 5 12.2824 10 10 0 0 0 0.007725990 0 4 0 0 0129 C 1 5.946289756 10 10 0 0 0 -0.00796940937 0 0 2 0 0 0 130 C 2 7.531231933 10 10 0 0 0 -0.00112714754 0 0 1 3 0 0 131 C 3 9.114043973 10 10 0 0 0 7.937658735e-05 0 0 2 4 0 0 132 C 4 10.69699086 10 10 0 0 0 0.001291192488 0 0 3 5 0 0 133 C 5 12.28241092 10 10 0 0 0 0.007725987835 0 0 4 0 0 0 134 134 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 135 C 1 5.94255 10 10 0 0 0 -0.007032770 0 2 0 0 0136 C 2 7.52926 10 10 0 0 0 -0.0009895610 0 1 3 0 0137 C 3 9.114 1 10 10 0 0 0 3.17506e-05 0 0 2 4 0 0138 C 4 10.699 10 10 0 0 0 0.001111270 0 3 5 0 0139 C 5 12.286 10 10 0 0 0 0.00687930 0 4 0 0 0135 C 1 5.942550264 10 10 0 0 0 -0.007032765639 0 0 2 0 0 0 136 C 2 7.529263575 10 10 0 0 0 -0.0009895614556 0 0 1 3 0 0 137 C 3 9.114095316 10 10 0 0 0 3.175063494e-05 0 0 2 4 0 0 138 C 4 10.69900544 10 10 0 0 0 0.001111272223 0 0 3 5 0 0 139 C 5 12.28603795 10 10 0 0 0 0.006879304237 0 0 4 0 0 0 140 140 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 141 C 1 5.9392 5 10 10 0 0 0 -0.006207250 0 2 0 0 0142 C 2 7.5275 2 10 10 0 0 0 -0.0008837260 0 1 3 0 0143 C 3 9.11412 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0144 C 4 10.700 8 10 10 0 0 0 0.0009631030 0 3 5 0 0145 C 5 12.289 3 10 10 0 0 0 0.006085540 0 4 0 0 0141 C 1 5.939245192 10 10 0 0 0 -0.006207249131 0 0 2 0 0 0 142 C 2 7.527519415 10 10 0 0 0 -0.0008837260058 0 0 1 3 0 0 143 C 3 9.114123118 10 10 0 0 0 4.233417992e-05 0 0 2 4 0 0 144 C 4 10.70078586 10 10 0 0 0 0.0009631025932 0 0 3 5 0 0 145 C 5 12.28927089 10 10 0 0 0 0.006085538363 0 0 4 0 0 0 146 146 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 147 C 1 5.9363 3 10 10 0 0 0 -0.005476980 0 2 0 0 0148 C 2 7.5259 8 10 10 0 0 0 -0.0007831820 0 1 3 0 0149 C 3 9.1141 5 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0150 C 4 10.702 4 10 10 0 0 0 0.0007673070 0 3 5 0 0151 C 5 12.2921 10 10 0 0 0 0.005450530 0 4 0 0 0147 C 1 5.936329305 10 10 0 0 0 -0.005476984527 0 0 2 0 0 0 148 C 2 7.525977003 10 10 0 0 0 -0.0007831823285 0 0 1 3 0 0 149 C 3 9.114149449 10 10 0 0 0 4.233417992e-05 0 0 2 4 0 0 150 C 4 10.70235036 10 10 0 0 0 0.0007673070111 0 0 3 5 0 0 151 C 5 12.29213072 10 10 0 0 0 0.005450525665 0 0 4 0 0 0 152 152 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 153 C 1 5.9337 5 10 10 0 0 0 -0.004841970 0 2 0 0 0154 C 2 7.524 6 10 10 0 0 0 -0.000693222 0 0 1 3 0 0155 C 3 9.11414 10 10 0 0 0 1.05835e-05 0 0 2 4 0 0156 C 4 10.7037 10 10 0 0 0 0.0007620150 0 3 5 0 0157 C 5 12.294 7 10 10 0 0 0 0.00476260 0 4 0 0 0153 C 1 5.933748904 10 10 0 0 0 -0.004841971828 0 0 2 0 0 0 154 C 2 7.524599706 10 10 0 0 0 -0.0006932221962 0 0 1 3 0 0 155 C 3 9.114143679 10 10 0 0 0 1.058354498e-05 0 0 2 4 0 0 156 C 4 10.7037093 10 10 0 0 0 0.0007620152386 0 0 3 5 0 0 157 C 5 12.29469584 10 10 0 0 0 0.004762595241 0 0 4 0 0 0 158 158 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 159 C 1 5.93147 10 10 0 0 0 -0.004275750 0 2 0 0 0160 C 2 7.5233 9 10 10 0 0 0 -0.0006138460 0 1 3 0 0161 C 3 9.11415 10 10 0 0 0 -5.29177e-06 0 0 2 4 0 0162 C 4 10.7049 10 10 0 0 0 0.000661472 0 0 3 5 0 0163 C 5 12.2969 10 10 0 0 0 0.00423342 0 0 4 0 0 0159 C 1 5.931471384 10 10 0 0 0 -0.004275752172 0 0 2 0 0 0 160 C 2 7.523388796 10 10 0 0 0 -0.0006138456088 0 0 1 3 0 0 161 C 3 9.114152108 10 10 0 0 0 -5.29177249e-06 0 0 2 4 0 0 162 C 4 10.70493891 10 10 0 0 0 0.0006614715612 0 0 3 5 0 0 163 C 5 12.29693445 10 10 0 0 0 0.004233417992 0 0 4 0 0 0 164 164 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 165 C 1 5.92946 10 10 0 0 0 -0.003778330 0 2 0 0 0166 C 2 7.5223 2 10 10 0 0 0 -0.0005397610 0 1 3 0 0167 C 3 9.1141 6 10 10 0 0 0 -8.67362e-20 0 0 2 4 0 0168 C 4 10.706 10 10 0 0 0 0.0005609280 0 3 5 0 0169 C 5 12.2989 10 10 0 0 0 0.003757160 0 4 0 0 0165 C 1 5.929460175 10 10 0 0 0 -0.003778325558 0 0 2 0 0 0 166 C 2 7.522318571 10 10 0 0 0 -0.000539760794 0 0 1 3 0 0 167 C 3 9.114157558 10 10 0 0 0 -8.67361738e-20 0 0 2 4 0 0 168 C 4 10.70602528 10 10 0 0 0 0.0005609278839 0 0 3 5 0 0 169 C 5 12.29892516 10 10 0 0 0 0.003757158468 0 0 4 0 0 0 170 170 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 171 C 1 5.92768 10 10 0 0 0 -0.00333911 0 0 2 0 0 0172 C 2 7.52137 10 10 0 0 0 -0.000476260 0 1 3 0 0173 C 3 9.11416 10 10 0 0 0 2.64589e-05 0 0 2 4 0 0174 C 4 10.70 7 10 10 0 0 0 0.0004550920 0 3 5 0 0175 C 5 12.300 7 10 10 0 0 0 0.003333820 0 4 0 0 0171 C 1 5.927681844 10 10 0 0 0 -0.003339108441 0 0 2 0 0 0 172 C 2 7.521372121 10 10 0 0 0 -0.0004762595241 0 0 1 3 0 0 173 C 3 9.114160299 10 10 0 0 0 2.645886245e-05 0 0 2 4 0 0 174 C 4 10.70697844 10 10 0 0 0 0.0004550924341 0 0 3 5 0 0 175 C 5 12.30069325 10 10 0 0 0 0.003333816669 0 0 4 0 0 0 176 176 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 177 C 1 5.9261 1 10 10 0 0 0 -0.002952810 0 2 0 0 0178 C 2 7.52053 10 10 0 0 0 -0.000418050 0 1 3 0 0179 C 3 9.1141 6 10 10 0 0 0 5.29177e-06 0 0 2 4 0 0180 C 4 10.7078 10 10 0 0 0 0.0004550920 0 3 5 0 0181 C 5 12.302 3 10 10 0 0 0 0.002910470 0 4 0 0 0177 C 1 5.926108182 10 10 0 0 0 -0.002952809049 0 0 2 0 0 0 178 C 2 7.520532121 10 10 0 0 0 -0.0004180500267 0 0 1 3 0 0 179 C 3 9.114155286 10 10 0 0 0 5.29177249e-06 0 0 2 4 0 0 180 C 4 10.70780343 10 10 0 0 0 0.0004550924341 0 0 3 5 0 0 181 C 5 12.30226282 10 10 0 0 0 0.002910474869 0 0 4 0 0 0 182 182 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 183 C 1 5.9246 910 10 0 0 0 0 0 0 2 0 0 0184 C 2 7.5197 4 10 10 0 0 0 0 0 0 1 3 0 0185 C 3 9.1140 510 10 0 0 0 0 0 0 2 4 0 0186 C 4 10.7083 10 10 0 0 0 0 0 0 3 5 0 0187 C 5 12.3036 10 10 0 0 0 0 0 0 4 0 0 0183 C 1 5.924689142 10 10 0 0 0 0 0 0 2 0 0 0 184 C 2 7.519738034 10 10 0 0 0 0 0 0 1 3 0 0 185 C 3 9.114049758 10 10 0 0 0 0 0 0 2 4 0 0 186 C 4 10.70833811 10 10 0 0 0 0 0 0 3 5 0 0 187 C 5 12.30363149 10 10 0 0 0 0 0 0 4 0 0 0
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