source: src/Potentials/PotentialTrainer.hpp@ d96482

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Last change on this file since d96482 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: 1.1 KB
Line 
1/*
2 * PotentialTrainer.hpp
3 *
4 * Created on: Sep 11, 2014
5 * Author: heber
6 */
7
8#ifndef POTENTIALTRAINER_HPP_
9#define POTENTIALTRAINER_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <boost/filesystem/path.hpp>
17#include <vector>
18
19#include "Potentials/SerializablePotential.hpp"
20
21class element;
22class HomologyContainer;
23class HomologyGraph;
24
25/** This class is a functor for training a (compound) potential from homologies.
26 *
27 */
28class PotentialTrainer
29{
30public:
31 PotentialTrainer();
32 ~PotentialTrainer();
33
34 bool operator()(
35 const HomologyContainer &_homologies,
36 const HomologyGraph &_graph,
37 const boost::filesystem::path &_trainingfile,
38 const unsigned int _maxiterations,
39 const double _threshold,
40 const unsigned int _best_of_howmany) const;
41
42 static
43 HomologyGraph getFirstGraphwithSpecifiedElements(
44 const HomologyContainer &homologies,
45 const SerializablePotential::ParticleTypes_t &types);
46
47 static
48 SerializablePotential::ParticleTypes_t getNumbersFromElements(
49 const std::vector<const element *> &fragment);
50};
51
52
53#endif /* POTENTIALTRAINER_HPP_ */
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