source: src/FunctionApproximation/FunctionModel.hpp@ f48ad3

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Last change on this file since f48ad3 was 3ccea3, checked in by Frederik Heber <heber@…>, 12 years ago

EmpiricalPotential and FunctionModel are now inherited virtually, have overlapping function definitions.

  • EmpiricalPotential and FunctionModel differ only in the way of the derivative. The simple function evaluation is the same. EmpiricalPotential however desires the derivative with respect to the arguments, while FunctionModel requires the derivative with respect to the parameters.
  • therefore, we shifted some of the function definitions in between the two and had to some typedefs in PairPotential_Harmonic and ManyBodyPotential_Tersoff to clarify ambiguities.
  • Property mode set to 100644
File size: 2.4 KB
Line 
1/*
2 * FunctionModel.hpp
3 *
4 * Created on: 02.10.2012
5 * Author: heber
6 */
7
8#ifndef FUNCTIONMODEL_HPP_
9#define FUNCTIONMODEL_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <vector>
17
18#include "FunctionApproximation/FunctionArgument.hpp"
19
20/** This class represents the interface for a given function to model a
21 * high-dimensional data set in FunctionApproximation.
22 *
23 * As the parameters may be stored differently, the interface functions for
24 * getting and setting them are as light-weight (and not speed-optimized)
25 * as possible.
26 *
27 */
28class FunctionModel
29{
30public:
31 //!> typedef for a single parameter degree of freedom of the function
32 typedef double parameter_t;
33 //!> typedef for the whole set of parameters of the function
34 typedef std::vector<parameter_t> parameters_t;
35 //!> typedef for the argument vector as input to the function
36 typedef std::vector<argument_t> arguments_t;
37 //!> typedef for a single result degree of freedom
38 typedef double result_t;
39 //!> typedef for the result vector as returned by the function
40 typedef std::vector<result_t> results_t;
41public:
42 FunctionModel() {}
43 virtual ~FunctionModel() {}
44
45 /** Setter for the parameters of the model function.
46 *
47 * \param params set of parameters to set
48 */
49 virtual void setParameters(const parameters_t &params)=0;
50
51 /** Getter for the parameters of this model function.
52 *
53 * \return current set of parameters of the model function
54 */
55 virtual parameters_t getParameters() const=0;
56
57 /** Getter for the number of parameters of this model function.
58 *
59 * \return number of parameters
60 */
61 virtual size_t getParameterDimension() const=0;
62
63 /** Evaluates the function with the given \a arguments and the current set of
64 * parameters.
65 *
66 * \param arguments set of arguments as input variables to the function
67 * \return result of the function
68 */
69 virtual results_t operator()(const arguments_t &arguments) const=0;
70
71 /** Evaluates the derivative of the function with the given \a arguments
72 * with respect to a specific parameter indicated by \a index.
73 *
74 * \param arguments set of arguments as input variables to the function
75 * \param index derivative of which parameter
76 * \return result vector containing the derivative with respect to the given
77 * input
78 */
79 virtual results_t parameter_derivative(const arguments_t &arguments, const size_t index) const=0;
80};
81
82#endif /* FUNCTIONMODEL_HPP_ */
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