Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 4c648a 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.
|
-
Property mode
set to
100644
|
|
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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