Changeset 310445 for tests/Python/AllActions/options.dat

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.

File:

• tests/Python/AllActions/options.dat (modified) (1 diff)

tests/Python/AllActions/options.dat

@@ -163 +163 @@
 random-number-distribution-parameters   "max=20;"
 random-number-engine-parameters "seed=2;"
+random-perturbation     "0.1"
 remove-geometry "named_vector"
 repeat-box      "1 1 1"