| 1 | /*
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| 2 | * FitCompoundPotentialAction.def
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| 3 | *
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| 4 | * Created on: Sep 10, 2014
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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/filesystem/path.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/GenericValidators.hpp"
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| 15 | #include "Parameters/Validators/Ops_Validator.hpp"
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| 16 | #include "Parameters/Validators/RangeValidator.hpp"
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| 17 | #include "Parameters/Validators/STLVectorValidator.hpp"
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| 18 | #include "Parameters/Validators/Specific/ElementValidator.hpp"
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| 19 | #include "Parameters/Validators/Specific/FileSuffixValidator.hpp"
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| 20 | #include "Parameters/Validators/Specific/PotentialTypeValidator.hpp"
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| 21 |
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| 22 | // i.e. there is an integer with variable name Z that can be found in
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| 23 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 24 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 25 | #define paramtypes (boost::filesystem::path)(std::vector<const element *>)(unsigned int)(double)
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| 26 | #define paramtokens ("training-file")("fragment-charges")("take-best-of")("set-threshold")
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| 27 | #define paramdescriptions ("optional file to write training data to")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")
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| 28 | #define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))
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| 29 | #define paramreferences (training_file)(fragment)(best_of_howmany)(threshold)
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| 30 | #define paramvalids \
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| 31 | (DummyValidator<boost::filesystem::path>()) \
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| 32 | (STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
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| 33 | (PositiveValidator<unsigned int>()) \
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| 34 | (PositiveValidator<double>())
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| 35 |
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| 36 | #undef statetypes
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| 37 | #undef statereferences
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| 38 |
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| 39 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 40 | #define CATEGORY Potential
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| 41 | #define MENUNAME "potential"
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| 42 | #define MENUPOSITION 4
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| 43 | #define ACTIONNAME FitCompoundPotential
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| 44 | #define TOKEN "fit-compound-potential"
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| 45 |
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| 46 |
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| 47 | // finally the information stored in the ActionTrait specialization
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| 48 | #define DESCRIPTION "fit an empirical potential to the given part of a specified fragment"
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| 49 | #undef SHORTFORM
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