source: src/Actions/PotentialAction/FitPartialChargesAction.def@ 3c9ac3

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Last change on this file since 3c9ac3 was d8ed62, checked in by Frederik Heber <heber@…>, 9 years ago

Rewrote FitPartialChargesAction to fit charges to currently selected atoms.

  • required AtomFragmentsMap in order to associate fragments to atoms.
  • updated documentation to match change in action.
  • 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 (double)(bool)
22#define paramtokens ("radius")("enforce-net-zero-charge")
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")
24#define paramdefaults (PARAM_DEFAULT(0))(PARAM_DEFAULT(1))
25#define paramreferences (radius)(enforceZeroCharge)
26#define paramvalids \
27(NonNegativeValidator<double>()) \
28(DummyValidator<bool>())
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 selected atoms from averages over homologous fragments containing sampled charge grids."
43#undef SHORTFORM
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