source: src/Actions/PotentialAction/FitPotentialAction.def@ d93d2c

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Last change on this file since d93d2c was b40690, checked in by Frederik Heber <heber@…>, 9 years ago

Fit..PotentialAction now allow setting maximum number of optimization iteration.

  • also reduced default value to 100 instead of 1000 for speeding up tests.
  • Property mode set to 100644
File size: 2.6 KB
Line 
1/*
2 * FitPotentialAction.def
3 *
4 * Created on: Apr 08, 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 <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/EmptyStringValidator.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)(std::string)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)(double)(unsigned int)
26#define paramtokens ("training-file")("potential-type")("potential-charges")("fragment-charges")("take-best-of")("set-threshold")("set-max-iterations")
27#define paramdescriptions ("optional file to write training data to")("potential type to fit")("charges specifying the potential")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")("sets the maximum number of iterations spent on the optimization of parameters")
28#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))(PARAM_DEFAULT(100))
29#define paramreferences (training_file)(potentialtype)(charges)(fragment)(best_of_howmany)(threshold)(max_iterations)
30#define paramvalids \
31(DummyValidator<boost::filesystem::path>()) \
32(PotentialTypeValidator()) \
33(STLVectorValidator< std::vector<const element *> >(0,99, ElementValidator())) \
34(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
35(PositiveValidator<unsigned int>()) \
36(PositiveValidator<double>()) \
37(PositiveValidator<unsigned int>())
38
39#undef statetypes
40#undef statereferences
41
42// some defines for all the names, you may use ACTION, STATE and PARAMS
43#define CATEGORY Potential
44#define MENUNAME "potential"
45#define MENUPOSITION 3
46#define ACTIONNAME FitPotential
47#define TOKEN "fit-potential"
48
49
50// finally the information stored in the ActionTrait specialization
51#define DESCRIPTION "fit an empirical potential to the given part of a specified fragment"
52#undef SHORTFORM
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