| 1 | /*
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| 2 | * FitFragmentPartialChargesAction.def
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| 3 | *
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| 4 | * Created on: Oct 09, 2016
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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 "Element/element.hpp"
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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/STLVectorValidator.hpp"
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| 16 | #include "Parameters/Validators/Specific/ElementValidator.hpp"
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| 17 |
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| 18 | // i.e. there is an integer with variable name Z that can be found in
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| 19 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 20 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 21 | #define paramtypes (double)(bool)
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| 22 | #define paramtokens ("radius")("enforce-net-zero-charge")
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| 23 | #define paramdescriptions ("radius of sphere around nuclei where potential does not need to match")("whether to make the sum of fitted charged become zero")
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| 24 | #define paramdefaults (PARAM_DEFAULT(0))(PARAM_DEFAULT(1))
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| 25 | #define paramreferences (radius)(enforceZeroCharge)
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| 26 | #define paramvalids \
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| 27 | (NonNegativeValidator<double>()) \
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| 28 | (DummyValidator<bool>())
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| 29 |
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| 30 | #undef statetypes
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| 31 | #undef statereferences
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| 32 |
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| 33 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 34 | #define CATEGORY Potential
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| 35 | #define MENUNAME "potential"
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| 36 | #define MENUPOSITION 5
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| 37 | #define ACTIONNAME FitFragmentPartialCharges
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| 38 | #define TOKEN "fit-fragment-partial-charges"
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| 39 |
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| 40 |
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| 41 | // finally the information stored in the ActionTrait specialization
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| 42 | #define DESCRIPTION "fits partial nuclear charges to selected atoms from averages over fragments' sampled grids stored in FragmentResultContainer."
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| 43 | #undef SHORTFORM
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