source: src/Actions/PotentialAction/FitPartialChargesAction.def@ 7c7696

/*
 * FitPartialChargesAction.def
 *
 *  Created on: Jul 03, 2013
 *      Author: heber
 */

// all includes and forward declarations necessary for non-integral types below
#include <boost/filesystem/path.hpp>
#include "Element/element.hpp"
#include <vector>

#include "Parameters/Validators/DummyValidator.hpp"
#include "Parameters/Validators/GenericValidators.hpp"
#include "Parameters/Validators/STLVectorValidator.hpp"
#include "Parameters/Validators/Specific/ElementValidator.hpp"

// i.e. there is an integer with variable name Z that can be found in
// ValueStorage by the token "Z" -> first column: int, Z, "Z"
// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
#define paramtypes (double)(bool)
#define paramtokens ("radius")("enforce-net-zero-charge")
#define paramdescriptions ("radius of sphere around nuclei where potential does not need to match")("whether to make the sum of fitted charged become zero")
#define paramdefaults (PARAM_DEFAULT(0))(PARAM_DEFAULT(1))
#define paramreferences (radius)(enforceZeroCharge)
#define paramvalids \
(NonNegativeValidator<double>()) \
(DummyValidator<bool>())

#undef statetypes
#undef statereferences

// some defines for all the names, you may use ACTION, STATE and PARAMS
#define CATEGORY Potential
#define MENUNAME "potential"
#define MENUPOSITION 4
#define ACTIONNAME FitPartialCharges
#define TOKEN "fit-partial-charges"


// finally the information stored in the ActionTrait specialization
#define DESCRIPTION "fits partial nuclear charges to selected atoms from averages over homologous fragments containing sampled charge grids."
#undef SHORTFORM