source: src/Actions/FragmentationAction/FitPotentialAction.def@ 48d20d

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Last change on this file since 48d20d was 48d20d, checked in by Frederik Heber <heber@…>, 12 years ago

Added new action FitPotentialAction to fit empirical potentials.

  • moved functionality from levmartester into new Action.
  • removed levmartester.
  • needs both enable-levmar and path to libs/include with-levmar. This allows checking as distinct enable switch.
  • added regression test Fragmentation/FitPotential for morse and harmonic_angle fit to water molecule. Using awk to check on L2 error.
  • added take-best-of option such that fits is done as many times and best (in terms of l2 error) is used. This should make regression test FitPotential more stable (right now we take best of 5).
  • DOCU: extended construct documentation due to new PotentialTypes construct.
  • DOCU: made construct lists items appear alphabetically.
  • DOCU: extended installation documentation with VTK and levmar.
  • DOCU: also URLs for scafacos, VTK, and levmar.
  • Property mode set to 100644
File size: 2.1 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/RangeValidator.hpp"
14#include "Parameters/Validators/STLVectorValidator.hpp"
15#include "Parameters/Validators/Specific/ElementValidator.hpp"
16#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
17#include "Parameters/Validators/Specific/PotentialTypeValidator.hpp"
18
19// i.e. there is an integer with variable name Z that can be found in
20// ValueStorage by the token "Z" -> first column: int, Z, "Z"
21// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
22#define paramtypes (boost::filesystem::path)(std::string)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)
23#define paramtokens ("homology-file")("fit-potential")("potential-charges")("fragment-charges")("take-best-of")
24#define paramdescriptions ("homology file to parse")("potential type to fit")("charges specifying the potential")("charges specifying the fragment")("take the best among this many approximations")
25#define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))
26#define paramreferences (homology_file)(potentialtype)(charges)(fragment)(best_of_howmany)
27#define paramvalids \
28(FilePresentValidator()) \
29(PotentialTypeValidator()) \
30(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
31(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
32(RangeValidator< unsigned int>(1,99))
33
34#undef statetypes
35#undef statereferences
36
37// some defines for all the names, you may use ACTION, STATE and PARAMS
38#define CATEGORY Fragmentation
39#define MENUNAME "fragmentation"
40#define MENUPOSITION 6
41#define ACTIONNAME FitPotential
42#define TOKEN "fit-potential"
43
44
45// finally the information stored in the ActionTrait specialization
46#define DESCRIPTION "fit an empirical potential to the given part of a specified fragment"
47#undef SHORTFORM
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