| 1 | /*
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| 2 | * AddSelectedAtomsAsFragmentAction.def
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| 3 | *
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| 4 | * Created on: Nov 20, 2025
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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 <boost/assign.hpp>
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| 10 | #include <string>
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| 11 | #include <vector>
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| 12 |
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| 13 | #include "Parameters/Validators/DummyValidator.hpp"
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| 14 | #include "Parameters/Validators/RangeValidator.hpp"
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| 15 | #include "Parameters/Validators/STLVectorValidator.hpp"
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| 16 | #include "Parameters/Validators/Specific/BoxLengthValidator.hpp"
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| 17 | #include "Parameters/Validators/Specific/ParserTypeValidator.hpp"
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| 18 |
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| 19 | // i.e. there is an integer with variable name Z that can be found in
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| 20 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 21 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 22 | #define paramtypes (std::string)(std::vector<std::string>)(double)(unsigned int)
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| 23 | #define paramtokens ("add-selected-atoms-as-fragment")("output-types")("max-meshwidth")("grid-level")
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| 24 | #define paramdescriptions ("prefix of each fragment file")("type(s) of parsers that output fragment config files")("maximum allowed mesh width, i.e. discrete points may be at most that far apart on the fragment grids")("resolution of density sampling multigrid")
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| 25 | #define paramdefaults (PARAM_DEFAULT("BondFragment"))(PARAM_DEFAULT(std::vector<std::string>()))(PARAM_DEFAULT(0.))(PARAM_DEFAULT(5))
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| 26 | #define paramreferences (prefix)(types)(max_meshwidth)(level)
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| 27 | #define paramvalids \
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| 28 | (DummyValidator< std::string >()) \
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| 29 | (STLVectorValidator< std::vector<std::string> >(0, 10, ParserTypeValidator())) \
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| 30 | (BoxLengthValidator()) \
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| 31 | (RangeValidator< unsigned int >(1, 10))
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| 32 |
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| 33 | #undef statetypes
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| 34 | #undef statereferences
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| 35 |
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| 36 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 37 | #define CATEGORY Fragmentation
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| 38 | #define MENUNAME "fragmentation"
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| 39 | #define MENUPOSITION 9
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| 40 | #define ACTIONNAME AddSelectedAtomsAsFragment
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| 41 | #define TOKEN "add-selected-atoms-as-fragment"
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| 42 |
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| 43 | // finally the information stored in the ActionTrait specialization
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| 44 | #define DESCRIPTION "This adds all currently selected atoms as one single fragment to the job queue"
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| 45 | #undef SHORTFORM
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