Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
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_ChronosMutex
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_IntegrationTest
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
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since c738f1 was 5589e7e, checked in by Frederik Heber <heber@…>, 13 years ago |
|
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.
|
-
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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| 13 | C 15.489 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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| 52 | H 11.78 9.48004 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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