ForceAnnealing_with_BondGraph_continued_betteresults
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Last change
on this file since 10b1ef was ec7511, checked in by Frederik Heber <heber@…>, 11 years ago |
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FIX: CyclicStructureAnalysis falsely used DFS, skipped some cycles.
- FIX: CyclicStructureAnalysis did use DFS instead of BFS for finding cycles.
Note that CyclicStructureAnalysis with coronene would find supercycles and
not the smaller interconnected ones.
- FIX: Cycles were skipped when all bonds marked cyclic, not enough. In
interconnected aromatic rings, bonds may very well be marked as cyclic from
earlier extraction of cycles and yet the specific cycle might not have been
found yet (e.g. coronene). In this case we now check whether this particular
cycle has already been extracted and only skip if so.
- TESTFIX: added new fragmentation regression tests on some metallic systems.
- this is mainly for regression on bond graph detection and cycle analysis.
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-
Property mode
set to
100644
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File size:
3.7 KB
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| Rev | Line | |
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| [ec7511] | 1 | COMPND UNNAMED
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| 2 | AUTHOR GENERATED BY OPEN BABEL 2.3.0
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| 3 | HETATM 1 C LIG 1 25.220 -16.237 0.000 1.00 0.00 C
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| 4 | HETATM 2 C LIG 1 25.220 -17.639 0.000 1.00 0.00 C
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| 5 | HETATM 3 C LIG 1 26.437 -18.339 0.000 1.00 0.00 C
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| 6 | HETATM 4 C LIG 1 26.437 -15.536 0.000 1.00 0.00 C
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| 7 | HETATM 5 C LIG 1 27.647 -16.237 0.000 1.00 0.00 C
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| 8 | HETATM 6 C LIG 1 27.641 -17.639 0.000 1.00 0.00 C
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| 9 | HETATM 7 C LIG 1 28.852 -18.345 0.000 1.00 0.00 C
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| 10 | HETATM 8 C LIG 1 28.864 -15.541 0.000 1.00 0.00 C
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| 11 | HETATM 9 C LIG 1 30.076 -16.247 0.000 1.00 0.00 C
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| 12 | HETATM 10 C LIG 1 30.133 -17.645 0.000 1.00 0.00 C
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| 13 | HETATM 11 C LIG 1 31.267 -18.355 0.000 1.00 0.00 C
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| 14 | HETATM 12 C LIG 1 32.485 -17.667 0.000 1.00 0.00 C
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| 15 | HETATM 13 C LIG 1 32.497 -16.269 0.000 1.00 0.00 C
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| 16 | HETATM 14 C LIG 1 31.293 -15.559 0.000 1.00 0.00 C
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| 17 | HETATM 15 H LIG 1 24.327 -15.720 0.000 1.00 0.00 H
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| 18 | HETATM 16 H LIG 1 24.327 -18.155 0.000 1.00 0.00 H
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| 19 | HETATM 17 H LIG 1 26.440 -19.371 0.000 1.00 0.00 H
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| 20 | HETATM 18 H LIG 1 26.439 -14.504 0.000 1.00 0.00 H
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| 21 | HETATM 19 H LIG 1 28.838 -19.376 0.000 1.00 0.00 H
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| 22 | HETATM 20 H LIG 1 28.869 -14.509 0.000 1.00 0.00 H
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| 23 | HETATM 21 H LIG 1 31.244 -19.387 0.000 1.00 0.00 H
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| 24 | HETATM 22 H LIG 1 33.374 -18.191 0.000 1.00 0.00 H
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| 25 | HETATM 23 H LIG 1 33.396 -15.761 0.000 1.00 0.00 H
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| 26 | HETATM 24 H LIG 1 31.302 -14.527 0.000 1.00 0.00 H
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| 27 | CONECT 1 4 2 15
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| 28 | CONECT 2 1 3 16
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| 29 | CONECT 3 2 6 17
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| 30 | CONECT 4 5 1 18
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| 31 | CONECT 5 8 4 6
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| 32 | CONECT 6 3 5 7
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| 33 | CONECT 7 6 10 19
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| 34 | CONECT 8 9 5 20
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| 35 | CONECT 9 8 10 14
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| 36 | CONECT 10 9 11 7
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| 37 | CONECT 11 10 12 21
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| 38 | CONECT 12 11 13 22
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| 39 | CONECT 13 12 14 23
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| 40 | CONECT 14 13 9 24
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| 41 | CONECT 15 1
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| 42 | CONECT 16 2
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| 43 | CONECT 17 3
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| 44 | CONECT 18 4
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| 45 | CONECT 19 7
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| 46 | CONECT 20 8
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| 47 | CONECT 21 11
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| 48 | CONECT 22 12
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| 49 | CONECT 23 13
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| 50 | CONECT 24 14
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| 51 | MASTER 0 0 0 0 0 0 0 0 24 0 24 0
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| 52 | END
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