source: src/FunctionApproximation/TrainingData.hpp@ d52819

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Last change on this file since d52819 was 7b019a, checked in by Frederik Heber <heber@…>, 12 years ago

Extended FunctionModel by getFragmentSpecificExtractor() definition.

  • shifted extractor_t from TrainingData to FunctionModel.
  • implemented function for every specific potential.
  • this is preparatory for generalizing function approximation in LevMartester.
  • we make use of the newly introduced extractors in the potentials and the required number of charges is ASSERT'd.
  • Property mode set to 100644
File size: 3.6 KB
RevLine 
[68172a]1/*
2 * TrainingData.hpp
3 *
4 * Created on: 15.10.2012
5 * Author: heber
6 */
7
8#ifndef TRAININGDATA_HPP_
9#define TRAININGDATA_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <iosfwd>
17#include <boost/function.hpp>
18
19#include "Fragmentation/Homology/HomologyContainer.hpp"
20#include "FunctionApproximation/FunctionApproximation.hpp"
[7b019a]21#include "FunctionApproximation/FunctionModel.hpp"
[68172a]22
23/** This class encapsulates the training data for a given potential function
24 * to learn.
25 *
26 * The data is added piece-wise by calling the operator() with a specific
27 * Fragment.
28 */
29class TrainingData
30{
31public:
32 //!> typedef for a range within the HomologyContainer at which fragments to look at
33 typedef std::pair<
34 HomologyContainer::const_iterator,
35 HomologyContainer::const_iterator> range_t;
36 //!> Training tuple input vector pair
37 typedef FunctionApproximation::inputs_t InputVector_t;
38 //!> Training tuple output vector pair
39 typedef FunctionApproximation::outputs_t OutputVector_t;
[04cc7e]40 //!> Typedef for a table with columns of all distances and the energy
41 typedef std::vector< std::vector<double> > DistanceEnergyTable_t;
[68172a]42
43public:
44 /** Constructor for class TrainingData.
45 *
46 */
[7b019a]47 explicit TrainingData(const FunctionModel::extractor_t &_extractor) :
[68172a]48 extractor(_extractor)
49 {}
50 /** Destructor for class TrainingData.
51 *
52 */
53 ~TrainingData()
54 {}
55
56 /** We go through the given \a range of homologous fragments and call
57 * TrainingData::extractor on them in order to gather the distance and
58 * the energy value, stored internally.
59 *
60 * \param range given range within a HomologyContainer of homologous fragments
61 */
62 void operator()(const range_t &range);
63
64 /** Getter for const access to internal training data inputs.
65 *
66 * \return const ref to training tuple of input vector
67 */
68 const InputVector_t& getTrainingInputs() const {
69 return DistanceVector;
70 }
71
72 /** Getter for const access to internal training data outputs.
73 *
74 * \return const ref to training tuple of output vector
75 */
76 const OutputVector_t& getTrainingOutputs() const {
77 return EnergyVector;
78 }
79
[dd8094]80 /** Returns the average of each component over all OutputVectors.
81 *
82 * This is useful for initializing the offset of the potential.
83 *
84 * @return average output vector
85 */
86 const FunctionModel::results_t getTrainingOutputAverage() const;
87
[68172a]88 /** Calculate the L2 error of a given \a model against the stored training data.
89 *
90 * \param model model whose L2 error to calculate
91 * \return sum of squared differences at training tuples
92 */
93 const double getL2Error(const FunctionModel &model) const;
94
95 /** Calculate the Lmax error of a given \a model against the stored training data.
96 *
97 * \param model model whose Lmax error to calculate
98 * \return maximum difference over all training tuples
99 */
100 const double getLMaxError(const FunctionModel &model) const;
101
[04cc7e]102 /** Creates a table of columns with all distances and the energy.
103 *
104 * \return array with first columns containing distances, last column energy
105 */
106 const DistanceEnergyTable_t getDistanceEnergyTable() const;
107
[68172a]108private:
109 // prohibit use of default constructor, as we always require extraction functor.
110 TrainingData();
111
112private:
113 //!> private training data vector
114 InputVector_t DistanceVector;
115 OutputVector_t EnergyVector;
116 //!> function to be used for training input data extraction from a fragment
[7b019a]117 const FunctionModel::extractor_t extractor;
[68172a]118};
119
120// print training data for debugging
121std::ostream &operator<<(std::ostream &out, const TrainingData &data);
122
123#endif /* TRAININGDATA_HPP_ */
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