Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
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Last change
on this file since 220d2c 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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| 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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| 26 | HETATM 24 H LIG 1 31.302 -14.527 0.000 1.00 0.00 H
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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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