source: src/Potentials/Specifics/ConstantPotential.hpp@ 1e565c

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Last change on this file since 1e565c was 8203ce8, checked in by Frederik Heber <heber@…>, 12 years ago

Added ConstantPotential to fit a non-zero offset in potential energy.

  • Property mode set to 100644
File size: 4.7 KB
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1/*
2 * ConstantPotential.hpp
3 *
4 * Created on: May 09, 2013
5 * Author: heber
6 */
7
8#ifndef CONSTANTPOTENTIAL_HPP_
9#define CONSTANTPOTENTIAL_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <limits>
18
19#include "Potentials/EmpiricalPotential.hpp"
20
21class TrainingData;
22
23/** This is the implementation of a constant potential to adapt to any offset
24 * in the potential energy.
25 *
26 * This evaluates \f$ k \f$.
27 *
28 */
29class ConstantPotential :
30 public EmpiricalPotential
31{
32 //!> grant unit test access to internal parts
33 friend class ConstantPotentialTest;
34 // some repeated typedefs to avoid ambiguities
35 typedef FunctionModel::arguments_t arguments_t;
36 typedef FunctionModel::result_t result_t;
37 typedef FunctionModel::results_t results_t;
38 typedef EmpiricalPotential::derivative_components_t derivative_components_t;
39 typedef FunctionModel::parameters_t parameters_t;
40public:
41 ConstantPotential(const ParticleTypes_t &_ParticleTypes);
42 ConstantPotential(
43 const ParticleTypes_t &_ParticleTypes,
44 const double _energy_offset);
45 virtual ~ConstantPotential() {}
46
47 /** Setter for parameters as required by FunctionModel interface.
48 *
49 * \param _params given set of parameters
50 */
51 void setParameters(const parameters_t &_params);
52
53 /** Getter for parameters as required by FunctionModel interface.
54 *
55 * \return set of parameters
56 */
57 parameters_t getParameters() const
58 {
59 return params;
60 }
61
62 /** Sets the parameter randomly within the sensible range of each parameter.
63 *
64 * \param data container with training data for guesstimating range
65 */
66 void setParametersToRandomInitialValues(const TrainingData &data);
67
68 /** Getter for the number of parameters of this model function.
69 *
70 * \return number of parameters
71 */
72 size_t getParameterDimension() const
73 {
74 return 1;
75 }
76
77 /** Evaluates the harmonic potential function for the given arguments.
78 *
79 * @param arguments single distance
80 * @return value of the potential function
81 */
82 results_t operator()(const arguments_t &arguments) const;
83
84 /** Evaluates the derivative of the potential function.
85 *
86 * @param arguments single distance
87 * @return vector with derivative with respect to the input degrees of freedom
88 */
89 derivative_components_t derivative(const arguments_t &arguments) const;
90
91 /** Evaluates the derivative of the function with the given \a arguments
92 * with respect to a specific parameter indicated by \a index.
93 *
94 * \param arguments set of arguments as input variables to the function
95 * \param index derivative of which parameter
96 * \return result vector containing the derivative with respect to the given
97 * input
98 */
99 results_t parameter_derivative(const arguments_t &arguments, const size_t index) const;
100
101 /** Return the token name of this specific potential.
102 *
103 * \return token name of the potential
104 */
105 const std::string& getToken() const
106 { return potential_token; }
107
108 /** Returns a vector of parameter names.
109 *
110 * This is required from the specific implementation
111 *
112 * \return vector of strings containing parameter names
113 */
114 const ParameterNames_t& getParameterNames() const
115 { return ParameterNames; }
116
117 /** States whether lower and upper boundaries should be used to constraint
118 * the parameter search for this function model.
119 *
120 * \return true - constraints should be used, false - else
121 */
122 bool isBoxConstraint() const {
123 return true;
124 }
125
126 /** Returns a vector which are the lower boundaries for each parameter_t
127 * of this FunctionModel.
128 *
129 * \return vector of parameter_t resembling lowest allowed values
130 */
131 parameters_t getLowerBoxConstraints() const {
132 parameters_t lowerbound(getParameterDimension(), -std::numeric_limits<double>::max());
133 return lowerbound;
134 }
135
136 /** Returns a vector which are the upper boundaries for each parameter_t
137 * of this FunctionModel.
138 *
139 * \return vector of parameter_t resembling highest allowed values
140 */
141 parameters_t getUpperBoxConstraints() const {
142 return parameters_t(getParameterDimension(), std::numeric_limits<double>::max());
143 }
144
145 /** Returns a bound function to be used with TrainingData, extracting distances
146 * from a Fragment.
147 *
148 * \return bound function extracting distances from a fragment
149 */
150 FunctionModel::extractor_t getFragmentSpecificExtractor() const;
151
152 enum parameter_enum_t {
153 energy_offset=0,
154 MAXPARAMS
155 };
156
157private:
158 //!> parameter vector with parameters as in enum parameter_enum_t
159 parameters_t params;
160
161 //!> static definitions of the parameter name for this potential
162 static const ParameterNames_t ParameterNames;
163
164 //!> static token of this potential type
165 static const std::string potential_token;
166};
167
168#endif /* CONSTANTPOTENTIAL_HPP_ */
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