Ignore:
Timestamp:
Jun 22, 2017, 10:28:16 PM (8 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, 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
Children:
8e9217
Parents:
78ea3c
git-author:
Frederik Heber <heber@…> (04/02/17 19:23:15)
git-committer:
Frederik Heber <frederik.heber@…> (06/22/17 22:28:16)
Message:

Added RandomPerturbationAction.

  • this should be when doing structural optimization for getting given configurations out of ambivalent states, e.g. a water molecule whose three atoms define a straight line.
  • note that we need to use a sensible random number distribution, the default is not doing what's expected. Added to docu.
  • TESTS: Added regression test with undo/redo.
  • DOCU: Added documentation to userguide.
Location:
tests/regression/Atoms
Files:
3 added
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Atoms/testsuite-atoms.at

    r78ea3c r310445  
    4949m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-nitrogen.at])
    5050m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-bonded_atoms.at])
     51
     52# mirror atoms
     53m4_include([Atoms/RandomPerturbation/testsuite-atoms-random-perturbation.at])
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