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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| 1 | /*
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| 2 | * BondAddAction.def
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| 3 | *
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| 4 | * Created on: Nov 14, 2012
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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 "types.hpp"
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| 10 | #include <vector>
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| 11 | #include <utility>
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| 12 |
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| 13 | typedef std::vector<std::pair<atomId_t,atomId_t> > bondPairIds_t;
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| 14 |
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| 15 | #include "Parameters/Validators/RangeValidator.hpp"
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| 16 |
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| 17 | // i.e. there is an integer with variable name Z that can be found in
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| 18 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 19 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 20 | //#define paramtypes (const element *)(BoxVector) TODO: use a validator
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| 21 | #define paramtypes (int)
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| 22 | #define paramtokens ("bond-degree")
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| 23 | #define paramdescriptions ("bond degree of each the added bonds")
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| 24 | #define paramreferences (degree)
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| 25 | #define paramdefaults (PARAM_DEFAULT(1))
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| 26 | #define paramvalids \
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| 27 | (RangeValidator<int>(1,10))
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| 28 |
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| 29 | #define statetypes (bondPairIds_t)
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| 30 | #define statereferences (bondPairIds)
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| 31 |
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| 32 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 33 | #define CATEGORY Bond
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| 34 | #define MENUNAME "bond"
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| 35 | #define MENUPOSITION 1
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| 36 | #define ACTIONNAME Add
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| 37 | #define TOKEN "add-bonds"
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| 38 |
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| 39 | // finally the information stored in the ActionTrait specialization
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| 40 | #define DESCRIPTION "add bonds in between any number of selected atoms"
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| 41 | #undef SHORTFORM
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