source: src/Actions/FragmentationAction/FitParticleChargesAction.def@ c4a323

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Last change on this file since c4a323 was c4a323, checked in by Frederik Heber <heber@…>, 11 years ago

Added FitParticleChargesAction for fitting partial nuclei charges to electrostatic potential.

  • right now just fits to first found potential of specified homology.
  • checks HomologyGraph::value_t::containsGrids whether grids have actually been stored.
  • added regression test to FitParticleCharges.
  • Property mode set to 100644
File size: 1.8 KB
Line 
1/*
2 * FitParticleChargesAction.def
3 *
4 * Created on: Jul 03, 2013
5 * Author: heber
6 */
7
8// all includes and forward declarations necessary for non-integral types below
9#include <boost/filesystem/path.hpp>
10#include "Element/element.hpp"
11#include <vector>
12
13#include "Parameters/Validators/DummyValidator.hpp"
14#include "Parameters/Validators/GenericValidators.hpp"
15#include "Parameters/Validators/STLVectorValidator.hpp"
16#include "Parameters/Validators/Specific/ElementValidator.hpp"
17
18// i.e. there is an integer with variable name Z that can be found in
19// ValueStorage by the token "Z" -> first column: int, Z, "Z"
20// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
21#define paramtypes (boost::filesystem::path)(std::vector<const element *>)(double)
22#define paramtokens ("potential-file")("fragment-charges")("radius")
23#define paramdescriptions ("potential file specifying multiple potentials to fit")("charges specifying the fragment")("radius of sphere around nuclei where potential does not need to match")
24#define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(0))
25#define paramreferences (potential_file)(fragment)(radius)
26#define paramvalids \
27(DummyValidator<boost::filesystem::path>()) \
28(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
29(NonNegativeValidator<double>())
30
31#undef statetypes
32#undef statereferences
33
34// some defines for all the names, you may use ACTION, STATE and PARAMS
35#define CATEGORY Fragmentation
36#define MENUNAME "fragmentation"
37#define MENUPOSITION 9
38#define ACTIONNAME FitParticleCharges
39#define TOKEN "fit-particle-charges"
40
41
42// finally the information stored in the ActionTrait specialization
43#define DESCRIPTION "fits partial nuclear charges to present particle types from long-range fragmentation results"
44#undef SHORTFORM
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