source: src/Actions/PotentialAction/FitCompoundPotentialAction.def@ f1eabd

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Last change on this file since f1eabd was f1eabd, checked in by Frederik Heber <heber@…>, 10 years ago

Extracted ParsePotentialsAction from FitCompoundPotentialAction.
  • Property mode set to 100644
File size: 2.3 KB
Line 
1/*
2 * FitCompoundPotentialAction.def
3 *
4 * Created on: Sep 10, 2014
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 <string>
11#include <vector>
12
13#include "Parameters/Validators/DummyValidator.hpp"
14#include "Parameters/Validators/GenericValidators.hpp"
15#include "Parameters/Validators/Ops_Validator.hpp"
16#include "Parameters/Validators/RangeValidator.hpp"
17#include "Parameters/Validators/STLVectorValidator.hpp"
18#include "Parameters/Validators/Specific/ElementValidator.hpp"
19#include "Parameters/Validators/Specific/FileSuffixValidator.hpp"
20#include "Parameters/Validators/Specific/PotentialTypeValidator.hpp"
21
22// i.e. there is an integer with variable name Z that can be found in
23// ValueStorage by the token "Z" -> first column: int, Z, "Z"
24// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
25#define paramtypes (boost::filesystem::path)(boost::filesystem::path)(std::vector<const element *>)(unsigned int)(double)
26#define paramtokens ("training-file")("potential-file")("fragment-charges")("take-best-of")("set-threshold")
27#define paramdescriptions ("optional file to write training data to")("potential file specifying multiple potentials to fit")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")
28#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))
29#define paramreferences (training_file)(potential_file)(fragment)(best_of_howmany)(threshold)
30#define paramvalids \
31(DummyValidator<boost::filesystem::path>()) \
32(FileSuffixValidator("potentials")) \
33(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
34(PositiveValidator<unsigned int>()) \
35(PositiveValidator<double>())
36
37#undef statetypes
38#undef statereferences
39
40// some defines for all the names, you may use ACTION, STATE and PARAMS
41#define CATEGORY Potential
42#define MENUNAME "potential"
43#define MENUPOSITION 4
44#define ACTIONNAME FitCompoundPotential
45#define TOKEN "fit-compound-potential"
46
47
48// finally the information stored in the ActionTrait specialization
49#define DESCRIPTION "fit an empirical potential to the given part of a specified fragment"
50#undef SHORTFORM
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