Candidate_v1.6.1
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Last change
on this file was 5589e7e, checked in by Frederik Heber <heber@…>, 12 years ago |
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Added StoreSaturatedFragmentAction to save a set of atoms satured with hydrogen.
- add regression test on new action with a graphene sheet.
- the test is deactivated (with respect to diffing the output) as the bond
degree correction is far not stable and the output is hence random with
respect to the saturated hydrogens.
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-
Property mode
set to
100644
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File size:
1.3 KB
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| 2 | Created by molecuilder on Mon Mar 18 22:30:52 2013, time step 0
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| 3 | C 19.743 10.424 5
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| 8 | C 19.743 12.88 5
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| 10 | C 14.071 10.424 5
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| 11 | C 13.362 11.652 5
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| 12 | C 16.198 11.652 5
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| 13 | C 15.489 12.88 5
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| 14 | C 18.325 12.88 5
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| 15 | C 17.616 14.108 5
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| 16 | C 20.452 14.108 5
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| 17 | C 19.743 15.336 5
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| 18 | C 11.944 11.652 5
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| 19 | C 11.235 12.88 5
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| 20 | C 14.071 12.88 5
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| 21 | C 13.362 14.108 5
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| 22 | C 16.198 14.108 5
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| 23 | C 15.489 15.336 5
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| 24 | C 18.325 15.336 5
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| 25 | C 17.616 16.564 5
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| 26 | C 20.452 16.564 5
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| 27 | C 19.743 17.792 5
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| 28 | C 11.944 14.108 5
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| 29 | C 11.235 15.336 5
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| 30 | C 14.071 15.336 5
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| 31 | C 13.362 16.564 5
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| 32 | C 16.198 16.564 5
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| 33 | C 15.489 17.792 5
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| 34 | C 18.325 17.792 5
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| 35 | C 17.616 19.02 5
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| 36 | C 20.452 19.02 5
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| 37 | C 19.743 20.248 5
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| 38 | C 11.944 16.564 5
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| 39 | C 11.235 17.792 5
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| 40 | C 14.071 17.792 5
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| 41 | C 13.362 19.02 5
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| 42 | C 16.198 19.02 5
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| 43 | C 15.489 20.248 5
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| 44 | C 18.325 20.248 5
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| 45 | C 11.944 19.02 5
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| 46 | C 11.235 20.248 5
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| 47 | C 14.071 20.248 5
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| 48 | H 20.288 9.48004 5
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| 49 | H 16.034 9.48004 5
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| 50 | H 17.78 9.48004 5
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| 51 | H 21.542 11.652 5
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| 53 | H 10.697 10.424 4.06816
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| 54 | H 10.697 10.424 5.93184
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| 55 | H 13.526 9.48004 5
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| 56 | H 21.542 14.108 5
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| 57 | H 10.145 12.88 5
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| 58 | H 21.542 16.564 5
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| 59 | H 10.145 15.336 5
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| 60 | H 21.542 19.02 5
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| 61 | H 20.288 21.192 5
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| 62 | H 10.145 17.792 5
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| 63 | H 16.034 21.192 5
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| 64 | H 18.056 20.7139 4.06816
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| 65 | H 18.056 20.7139 5.93184
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| 66 | H 10.145 20.248 5
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| 67 | H 11.504 20.7139 5.93184
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| 68 | H 11.504 20.7139 4.06816
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| 69 | H 13.526 21.192 5
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