- 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_bondgraph.data
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ATOMDATA type Id x=3 u=3 F=3 neighbors=4 147 C 1 5.93633 10 10 0 0 0 -0.00547698 0 0 2 0 0 0 148 C 2 7.52598 10 10 0 0 0 -0.000783182 0 0 1 3 0 0 149 C 3 9.11415 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0 150 C 4 10.7024 10 10 0 0 0 0.000767307 0 0 3 5 0 0 151 C 5 12.2921 10 10 0 0 0 0.00545053 0 0 4 0 0 0 152 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 153 C 1 5.93375 10 10 0 0 0 -0.00484197 0 0 2 0 0 0 154 C 2 7.5246 10 10 0 0 0 -0.000693222 0 0 1 3 0 0 155 C 3 9.11414 10 10 0 0 0 1.05835e-05 0 0 2 4 0 0 156 C 4 10.7037 10 10 0 0 0 0.000762015 0 0 3 5 0 0 157 C 5 12.2947 10 10 0 0 0 0.0047626 0 0 4 0 0 0 158 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 159 C 1 5.93147 10 10 0 0 0 -0.00427575 0 0 2 0 0 0 160 C 2 7.52339 10 10 0 0 0 -0.000613846 0 0 1 3 0 0 161 C 3 9.11415 10 10 0 0 0 -5.29177e-06 0 0 2 4 0 0 162 C 4 10.7049 10 10 0 0 0 0.000661472 0 0 3 5 0 0 163 C 5 12.2969 10 10 0 0 0 0.00423342 0 0 4 0 0 0 164 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 165 C 1 5.92946 10 10 0 0 0 -0.00377833 0 0 2 0 0 0 166 C 2 7.52232 10 10 0 0 0 -0.000539761 0 0 1 3 0 0 167 C 3 9.11416 10 10 0 0 0 -8.67362e-20 0 0 2 4 0 0 168 C 4 10.706 10 10 0 0 0 0.000560928 0 0 3 5 0 0 169 C 5 12.2989 10 10 0 0 0 0.00375716 0 0 4 0 0 0 170 # 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