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

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Last change on this file since 1e565c was 2bde72, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Removed CodePattern/Assert include from various PairPotential headers.

  • Property mode set to 100644
File size: 5.0 KB
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1/*
2 * PairPotential_Morse.hpp
3 *
4 * Created on: Oct 03, 2012
5 * Author: heber
6 */
7
8#ifndef PAIRPOTENTIAL_MORSE_HPP_
9#define PAIRPOTENTIAL_MORSE_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 harmonic pair potential.
24 *
25 * This evaluates \f$ k \cdot (r -r_0)^2 \f$.
26 *
27 */
28class PairPotential_Morse :
29 public EmpiricalPotential
30{
31 //!> grant unit test access to internal parts
32 friend class PairPotential_MorseTest;
33 // some repeated typedefs to avoid ambiguities
34 typedef FunctionModel::arguments_t arguments_t;
35 typedef FunctionModel::result_t result_t;
36 typedef FunctionModel::results_t results_t;
37 typedef EmpiricalPotential::derivative_components_t derivative_components_t;
38 typedef FunctionModel::parameters_t parameters_t;
39public:
40 PairPotential_Morse(const ParticleTypes_t &_ParticleTypes);
41 PairPotential_Morse(
42 const ParticleTypes_t &_ParticleTypes,
43 const double _spring_constant,
44 const double _equilibrium_distance,
45 const double _dissociation_energy,
46 const double _energy_offset);
47 virtual ~PairPotential_Morse() {}
48
49 /** Setter for parameters as required by FunctionModel interface.
50 *
51 * \param _params given set of parameters
52 */
53 void setParameters(const parameters_t &_params);
54
55 /** Getter for parameters as required by FunctionModel interface.
56 *
57 * \return set of parameters
58 */
59 parameters_t getParameters() const
60 {
61 return params;
62 }
63
64 /** Sets the parameter randomly within the sensible range of each parameter.
65 *
66 * \param data container with training data for guesstimating range
67 */
68 void setParametersToRandomInitialValues(const TrainingData &data);
69
70 /** Getter for the number of parameters of this model function.
71 *
72 * \return number of parameters
73 */
74 size_t getParameterDimension() const
75 {
76 return 4;
77 }
78
79 /** Evaluates the harmonic potential function for the given arguments.
80 *
81 * @param arguments single distance
82 * @return value of the potential function
83 */
84 results_t operator()(const arguments_t &arguments) const;
85
86 /** Evaluates the derivative of the potential function.
87 *
88 * @param arguments single distance
89 * @return vector with derivative with respect to the input degrees of freedom
90 */
91 derivative_components_t derivative(const arguments_t &arguments) const;
92
93 /** Evaluates the derivative of the function with the given \a arguments
94 * with respect to a specific parameter indicated by \a index.
95 *
96 * \param arguments set of arguments as input variables to the function
97 * \param index derivative of which parameter
98 * \return result vector containing the derivative with respect to the given
99 * input
100 */
101 results_t parameter_derivative(const arguments_t &arguments, const size_t index) const;
102
103 /** Return the token name of this specific potential.
104 *
105 * \return token name of the potential
106 */
107 const std::string& getToken() const
108 { return potential_token; }
109
110 /** Returns a vector of parameter names.
111 *
112 * This is required from the specific implementation
113 *
114 * \return vector of strings containing parameter names
115 */
116 const ParameterNames_t& getParameterNames() const
117 { return ParameterNames; }
118
119 /** States whether lower and upper boundaries should be used to constraint
120 * the parameter search for this function model.
121 *
122 * \return true - constraints should be used, false - else
123 */
124 bool isBoxConstraint() const {
125 return true;
126 }
127
128 /** Returns a vector which are the lower boundaries for each parameter_t
129 * of this FunctionModel.
130 *
131 * \return vector of parameter_t resembling lowest allowed values
132 */
133 parameters_t getLowerBoxConstraints() const {
134 parameters_t lowerbound(getParameterDimension(), -std::numeric_limits<double>::max());
135 lowerbound[equilibrium_distance] = 0.;
136 return lowerbound;
137 }
138
139 /** Returns a vector which are the upper boundaries for each parameter_t
140 * of this FunctionModel.
141 *
142 * \return vector of parameter_t resembling highest allowed values
143 */
144 parameters_t getUpperBoxConstraints() const {
145 return parameters_t(getParameterDimension(), std::numeric_limits<double>::max());
146 }
147
148 /** Returns a bound function to be used with TrainingData, extracting distances
149 * from a Fragment.
150 *
151 * \return bound function extracting distances from a fragment
152 */
153 FunctionModel::extractor_t getFragmentSpecificExtractor() const;
154
155 enum parameter_enum_t {
156 spring_constant=0,
157 equilibrium_distance=1,
158 dissociation_energy=2,
159 energy_offset=3,
160 MAXPARAMS
161 };
162
163private:
164 //!> parameter vector with parameters as in enum parameter_enum_t
165 parameters_t params;
166
167 //!> static definitions of the parameter name for this potential
168 static const ParameterNames_t ParameterNames;
169
170 //!> static token of this potential type
171 static const std::string potential_token;
172};
173
174#endif /* PAIRPOTENTIAL_MORSE_HPP_ */
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