source: src/Actions/PotentialAction/FitPartialChargesAction.def@ 666e9e

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Last change on this file since 666e9e was 708ec1, checked in by Frederik Heber <heber@…>, 9 years ago

Modified FitPartialChargesAction to register fitted particles with ParticleRegistry.

  • removed unused parameter "potential-file", superceded by save/parse-particle- parameters.
  • extended fit-partial-charges regression test to use save-particle-parameters.
  • Property mode set to 100644
File size: 1.6 KB
Line 
1/*
2 * FitPartialChargesAction.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 (std::vector<const element *>)(double)
22#define paramtokens ("fragment-charges")("radius")
23#define paramdescriptions ("charges specifying the fragment")("radius of sphere around nuclei where potential does not need to match")
24#define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT(0))
25#define paramreferences (fragment)(radius)
26#define paramvalids \
27(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
28(NonNegativeValidator<double>())
29
30#undef statetypes
31#undef statereferences
32
33// some defines for all the names, you may use ACTION, STATE and PARAMS
34#define CATEGORY Potential
35#define MENUNAME "potential"
36#define MENUPOSITION 4
37#define ACTIONNAME FitPartialCharges
38#define TOKEN "fit-partial-charges"
39
40
41// finally the information stored in the ActionTrait specialization
42#define DESCRIPTION "fits partial nuclear charges to present particle types from loaded homologies containing sampled grids."
43#undef SHORTFORM
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