Action_Thermostats
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
|
Last change
on this file since 8e9217 was ec7511, checked in by Frederik Heber <heber@…>, 11 years ago |
|
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:
2.8 KB
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| 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 22.114 -16.869 0.000 1.00 0.00 C
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| 4 | HETATM 2 C LIG 1 22.114 -15.471 0.000 1.00 0.00 C
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| 5 | HETATM 3 C LIG 1 20.900 -17.574 0.000 1.00 0.00 C
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| 6 | HETATM 4 C LIG 1 23.334 -17.568 0.000 1.00 0.00 C
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| 7 | HETATM 5 C LIG 1 20.900 -14.778 0.000 1.00 0.00 C
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| 8 | HETATM 6 C LIG 1 23.327 -14.759 0.000 1.00 0.00 C
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| 9 | HETATM 7 C LIG 1 19.706 -16.869 0.000 1.00 0.00 C
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| 10 | HETATM 8 C LIG 1 24.554 -16.875 0.000 1.00 0.00 C
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| 11 | HETATM 9 C LIG 1 19.706 -15.471 0.000 1.00 0.00 C
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| 12 | HETATM 10 C LIG 1 24.547 -15.465 0.000 1.00 0.00 C
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| 13 | HETATM 11 H LIG 1 20.896 -18.606 0.000 1.00 0.00 H
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| 14 | HETATM 12 H LIG 1 23.332 -18.600 0.000 1.00 0.00 H
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| 15 | HETATM 13 H LIG 1 20.896 -13.746 0.000 1.00 0.00 H
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| 16 | HETATM 14 H LIG 1 23.324 -13.728 0.000 1.00 0.00 H
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| 17 | HETATM 15 H LIG 1 18.809 -17.380 0.000 1.00 0.00 H
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| 18 | HETATM 16 H LIG 1 25.447 -17.393 0.000 1.00 0.00 H
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| 19 | HETATM 17 H LIG 1 18.811 -14.956 0.000 1.00 0.00 H
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| 20 | HETATM 18 H LIG 1 25.440 -14.947 0.000 1.00 0.00 H
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| 21 | CONECT 1 2 3 4
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| 22 | CONECT 2 1 5 6
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| 23 | CONECT 3 1 7 11
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| 24 | CONECT 4 1 8 12
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| 25 | CONECT 5 2 9 13
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| 26 | CONECT 6 2 10 14
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| 27 | CONECT 7 3 9 15
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| 28 | CONECT 8 4 10 16
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| 29 | CONECT 9 5 7 17
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| 30 | CONECT 10 6 8 18
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| 31 | CONECT 11 3
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| 32 | CONECT 12 4
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| 33 | CONECT 13 5
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| 34 | CONECT 14 6
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| 35 | CONECT 15 7
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| 36 | CONECT 16 8
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| 37 | CONECT 17 9
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| 38 | CONECT 18 10
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| 39 | MASTER 0 0 0 0 0 0 0 0 18 0 18 0
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| 40 | END
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