source: src/Actions/FragmentationAction/FitPotentialAction.def@ a315e8

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Last change on this file since a315e8 was a315e8, checked in by Frederik Heber <heber@…>, 11 years ago

Potential type is given via extra option not "fit-potential".

  • also "potential-type" is optional and "potential-file" can be given as well.
  • added EmptyStringValidator.
  • TESTFIX: Regression test FitPotential adapted to option "potential-type".
  • 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/Ops_Validator.hpp"
15#include "Parameters/Validators/RangeValidator.hpp"
16#include "Parameters/Validators/STLVectorValidator.hpp"
17#include "Parameters/Validators/Specific/ElementValidator.hpp"
18#include "Parameters/Validators/Specific/EmptyStringValidator.hpp"
19#include "Parameters/Validators/Specific/FilePresentValidator.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::string)(boost::filesystem::path)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)
26#define paramtokens ("homology-file")("training-file")("potential-type")("potential-file")("potential-charges")("fragment-charges")("take-best-of")
27#define paramdescriptions ("homology file to parse")("optional file to write training data to")("potential type to fit")("potential file specifying multiple potentials to fit")("charges specifying the potential")("charges specifying the fragment")("take the best among this many approximations")
28#define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))
29#define paramreferences (homology_file)(training_file)(potentialtype)(potential_file)(charges)(fragment)(best_of_howmany)
30#define paramvalids \
31(FilePresentValidator()) \
32(DummyValidator<boost::filesystem::path>()) \
33(EmptyStringValidator() || PotentialTypeValidator()) \
34(DummyValidator<boost::filesystem::path>()) \
35(STLVectorValidator< std::vector<const element *> >(0,99, ElementValidator())) \
36(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
37(RangeValidator< unsigned int>(1,99))
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 Fragmentation
44#define MENUNAME "fragmentation"
45#define MENUPOSITION 6
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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