source: src/Actions/PotentialAction/FitPartialChargesAction.def@ a9099d

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Last change on this file since a9099d was a9099d, checked in by Frederik Heber <heber@…>, 9 years ago

FitPartialChargesAction enforces net charge neutrality on default now.

  • also particle prints charge with higher precision.
  • this is required if we use charge as implicit charge for long-range calculations where a neutral charge in the order of 1e-10 is desired.
  • Property mode set to 100644
File size: 1.8 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)(bool)
22#define paramtokens ("fragment-charges")("radius")("enforce-net-zero-charge")
23#define paramdescriptions ("charges specifying the fragment")("radius of sphere around nuclei where potential does not need to match")("whether to make the sum of fitted charged become zero")
24#define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT(0))(PARAM_DEFAULT(1))
25#define paramreferences (fragment)(radius)(enforceZeroCharge)
26#define paramvalids \
27(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
28(NonNegativeValidator<double>()) \
29(DummyValidator<bool>())
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 Potential
36#define MENUNAME "potential"
37#define MENUPOSITION 4
38#define ACTIONNAME FitPartialCharges
39#define TOKEN "fit-partial-charges"
40
41
42// finally the information stored in the ActionTrait specialization
43#define DESCRIPTION "fits partial nuclear charges to present particle types from loaded homologies containing sampled grids."
44#undef SHORTFORM
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