Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_StatusMsg
Fix_StepWorldTime_single_argument
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
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
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| 1 | /*
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| 2 | * SaturateAction.def
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| 3 | *
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| 4 | * Created on: Jan 26, 2015
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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 "Atom/AtomicInfo.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 | #undef paramtypes
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| 15 | #undef paramtokens
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| 16 | #undef paramdescriptions
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| 17 | #undef paramreferences
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| 18 | #undef paramdefaults
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| 19 | #undef paramvalids
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| 20 |
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| 21 | #define statetypes (std::vector<AtomicInfo>)
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| 22 | #define statereferences (addedHydrogens)
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| 23 |
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| 24 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 25 | #define CATEGORY Atom
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| 26 | #define MENUNAME "atom"
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| 27 | #define MENUPOSITION 4
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| 28 | #define ACTIONNAME Saturate
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| 29 | #define TOKEN "saturate-atoms"
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| 30 |
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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 "saturate all selected atoms by adding hydrogens at the typical distance"
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| 34 | #undef SHORTFORM
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