Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 3c9ac3 was 310445, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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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.
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Property mode
set to
100644
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File size:
1.2 KB
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| 1 | /*
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| 2 | * RandomPerturbationAction.def
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| 3 | *
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| 4 | * Created on: Apr 02, 2017
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | // all includes and forward declarations necessary for non-integral types below
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| 9 | #include "Parameters/Validators/DummyValidator.hpp"
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| 10 |
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| 11 | // i.e. there is an integer with variable name Z that can be found in
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| 12 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 13 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 14 | #define paramtypes (double)
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| 15 | #define paramtokens ("random-perturbation")
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| 16 | #define paramdescriptions ("maximum strength of random perturbation")
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| 17 | #define paramdefaults (NOPARAM_DEFAULTS())
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| 18 | #define paramreferences (noise)
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| 19 | #define paramvalids \
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| 20 | (DummyValidator<double>())
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| 21 |
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| 22 | #define statetypes (std::vector<AtomicInfo>)(std::vector<AtomicInfo>)
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| 23 | #define statereferences (Walkers)(NewWalkers)
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| 24 |
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| 25 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 26 | #define CATEGORY Atom
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| 27 | #define MENUNAME "atom"
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| 28 | #define MENUPOSITION 9
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| 29 | #define ACTIONNAME RandomPerturbation
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| 30 | #define TOKEN "random-perturbation"
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| 31 |
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| 32 | // finally the information stored in the ActionTrait specialization
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| 33 | #define DESCRIPTION "randomly perturb the position of all selected atoms up to a given strength"
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| 34 | #undef SHORTFORM
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