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
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_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 f856ec 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
|
|
File size:
8.1 KB
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| 326 | C 17.616 26.388 5.000
|
|---|
| 327 | C 20.452 26.388 5.000
|
|---|
| 328 | C 19.743 27.616 5.000
|
|---|
| 329 | C 22.579 27.616 5.000
|
|---|
| 330 | C 21.870 28.844 5.000
|
|---|
| 331 | C 24.706 28.844 5.000
|
|---|
| 332 | C 1.309 17.792 5.000
|
|---|
| 333 | C 0.600 19.020 5.000
|
|---|
| 334 | C 3.436 19.020 5.000
|
|---|
| 335 | C 2.727 20.248 5.000
|
|---|
| 336 | C 5.563 20.248 5.000
|
|---|
| 337 | C 4.854 21.476 5.000
|
|---|
| 338 | C 7.690 21.476 5.000
|
|---|
| 339 | C 6.981 22.704 5.000
|
|---|
| 340 | C 9.817 22.704 5.000
|
|---|
| 341 | C 9.108 23.932 5.000
|
|---|
| 342 | C 11.944 23.932 5.000
|
|---|
| 343 | C 11.235 25.160 5.000
|
|---|
| 344 | C 14.071 25.160 5.000
|
|---|
| 345 | C 13.362 26.388 5.000
|
|---|
| 346 | C 16.198 26.388 5.000
|
|---|
| 347 | C 15.489 27.616 5.000
|
|---|
| 348 | C 18.325 27.616 5.000
|
|---|
| 349 | C 17.616 28.844 5.000
|
|---|
| 350 | C 20.452 28.844 5.000
|
|---|
| 351 | C 1.309 20.248 5.000
|
|---|
| 352 | C 0.600 21.476 5.000
|
|---|
| 353 | C 3.436 21.476 5.000
|
|---|
| 354 | C 2.727 22.704 5.000
|
|---|
| 355 | C 5.563 22.704 5.000
|
|---|
| 356 | C 4.854 23.932 5.000
|
|---|
| 357 | C 7.690 23.932 5.000
|
|---|
| 358 | C 6.981 25.160 5.000
|
|---|
| 359 | C 9.817 25.160 5.000
|
|---|
| 360 | C 9.108 26.388 5.000
|
|---|
| 361 | C 11.944 26.388 5.000
|
|---|
| 362 | C 11.235 27.616 5.000
|
|---|
| 363 | C 14.071 27.616 5.000
|
|---|
| 364 | C 13.362 28.844 5.000
|
|---|
| 365 | C 16.198 28.844 5.000
|
|---|
| 366 | C 1.309 22.704 5.000
|
|---|
| 367 | C 0.600 23.932 5.000
|
|---|
| 368 | C 3.436 23.932 5.000
|
|---|
| 369 | C 2.727 25.160 5.000
|
|---|
| 370 | C 5.563 25.160 5.000
|
|---|
| 371 | C 4.854 26.388 5.000
|
|---|
| 372 | C 7.690 26.388 5.000
|
|---|
| 373 | C 6.981 27.616 5.000
|
|---|
| 374 | C 9.817 27.616 5.000
|
|---|
| 375 | C 9.108 28.844 5.000
|
|---|
| 376 | C 11.944 28.844 5.000
|
|---|
| 377 | C 1.309 25.160 5.000
|
|---|
| 378 | C 0.600 26.388 5.000
|
|---|
| 379 | C 3.436 26.388 5.000
|
|---|
| 380 | C 2.727 27.616 5.000
|
|---|
| 381 | C 5.563 27.616 5.000
|
|---|
| 382 | C 4.854 28.844 5.000
|
|---|
| 383 | C 7.690 28.844 5.000
|
|---|
| 384 | C 1.309 27.616 5.000
|
|---|
| 385 | C 0.600 28.844 5.000
|
|---|
| 386 | C 3.436 28.844 5.000
|
|---|
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