source: src/Potentials/Specifics/FourBodyPotential_Torsion.hpp@ c76b8b

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Last change on this file since c76b8b was 94453f1, checked in by Frederik Heber <heber@…>, 11 years ago

Added getCoordinator() to EmpiricalPotential interface.

  • implemented with all specific potentials.
  • Property mode set to 100644
File size: 6.4 KB
RevLine 
[e2037e]1/*
2 * FourBodyPotential_Torsion.hpp
3 *
4 * Created on: Jul 08, 2013
5 * Author: heber
6 */
7
8#ifndef FOURBODYPOTENTIAL_ANGLE_HPP_
9#define FOURBODYPOTENTIAL_ANGLE_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 PotentialFactory;
22class TrainingData;
23
24/** This is the implementation of a torsion potential.
25 *
26 * This evaluates \f$ k \cdot (\theta -\theta_0)^2 \f$
27 * where \f$\theta\f$ is the angle between the two planes
28 * described by positions 012 and 123, respectively.
29 *
30 */
31class FourBodyPotential_Torsion :
32 public EmpiricalPotential
33{
34 //!> grant unit test access to internal parts
35 friend class FourBodyPotential_TorsionTest;
36 //!> grant PotentialFactory access to default cstor
37 friend class PotentialFactory;
38 // some repeated typedefs to avoid ambiguities
39 typedef FunctionModel::arguments_t arguments_t;
40 typedef FunctionModel::result_t result_t;
41 typedef FunctionModel::results_t results_t;
42 typedef EmpiricalPotential::derivative_components_t derivative_components_t;
43 typedef FunctionModel::parameters_t parameters_t;
[a74a96]44protected:
[e2037e]45 /** Private default constructor.
46 *
47 * This prevents creation of potential without set ParticleTypes_t.
48 *
49 * \note PotentialFactory may use this default cstor
50 *
51 */
52 FourBodyPotential_Torsion();
53
54public:
55 FourBodyPotential_Torsion(const ParticleTypes_t &_ParticleTypes);
56 FourBodyPotential_Torsion(
57 const ParticleTypes_t &_ParticleTypes,
58 const double _spring_constant,
59 const double _equilibrium_distance);
60 virtual ~FourBodyPotential_Torsion() {}
61
62 /** Setter for parameters as required by FunctionModel interface.
63 *
64 * \param _params given set of parameters
65 */
66 void setParameters(const parameters_t &_params);
67
68 /** Getter for parameters as required by FunctionModel interface.
69 *
70 * \return set of parameters
71 */
72 parameters_t getParameters() const
73 {
74 return params;
75 }
76
77 /** Sets the parameter randomly within the sensible range of each parameter.
78 *
79 * \param data container with training data for guesstimating range
80 */
81 void setParametersToRandomInitialValues(const TrainingData &data);
82
83 /** Getter for the number of parameters of this model function.
84 *
85 * \return number of parameters
86 */
87 size_t getParameterDimension() const
88 {
89 return MAXPARAMS;
90 }
91
92 /** Evaluates the harmonic potential function for the given arguments.
93 *
94 * @param arguments single distance
95 * @return value of the potential function
96 */
97 results_t operator()(const arguments_t &arguments) const;
98
99 /** Evaluates the derivative of the potential function.
100 *
101 * @param arguments single distance
102 * @return vector with derivative with respect to the input degrees of freedom
103 */
104 derivative_components_t derivative(const arguments_t &arguments) const;
105
106 /** Evaluates the derivative of the function with the given \a arguments
107 * with respect to a specific parameter indicated by \a index.
108 *
109 * \param arguments set of arguments as input variables to the function
110 * \param index derivative of which parameter
111 * \return result vector containing the derivative with respect to the given
112 * input
113 */
114 results_t parameter_derivative(const arguments_t &arguments, const size_t index) const;
115
[94453f1]116 /** Returns the functor that converts argument_s into the
117 * internal coordinate described by this potential function.
118 *
119 * \return coordinator functor
120 */
121 Coordinator::ptr getCoordinator() const
122 { return coordinator; }
123
[e2037e]124 /** Return the token name of this specific potential.
125 *
126 * \return token name of the potential
127 */
128 const std::string& getToken() const
129 { return potential_token; }
130
131 /** Returns a vector of parameter names.
132 *
133 * This is required from the specific implementation
134 *
135 * \return vector of strings containing parameter names
136 */
137 const ParameterNames_t& getParameterNames() const
138 { return ParameterNames; }
139
140 /** States whether lower and upper boundaries should be used to constraint
141 * the parameter search for this function model.
142 *
143 * \return true - constraints should be used, false - else
144 */
145 bool isBoxConstraint() const {
146 return true;
147 }
148
149 /** Returns a vector which are the lower boundaries for each parameter_t
150 * of this FunctionModel.
151 *
152 * \return vector of parameter_t resembling lowest allowed values
153 */
154 parameters_t getLowerBoxConstraints() const {
155 parameters_t lowerbounds(getParameterDimension(), -std::numeric_limits<double>::max());
156 lowerbounds[spring_constant] = 0.;
157 lowerbounds[equilibrium_distance] = -1.;
158 return lowerbounds;
159 }
160
161 /** Returns a vector which are the upper boundaries for each parameter_t
162 * of this FunctionModel.
163 *
164 * \return vector of parameter_t resembling highest allowed values
165 */
166 parameters_t getUpperBoxConstraints() const {
167 parameters_t upperbounds(getParameterDimension(), std::numeric_limits<double>::max());
168 upperbounds[equilibrium_distance] = 1.;
169 return upperbounds;
170 }
171
172 /** Returns a bound function to be used with TrainingData, extracting distances
173 * from a Fragment.
174 *
175 * \return bound function extracting distances from a fragment
176 */
177 FunctionModel::extractor_t getSpecificExtractor() const;
178
179 /** Returns a bound function to be used with TrainingData, extracting distances
180 * from a Fragment.
181 *
182 * \return bound function extracting distances from a fragment
183 */
184 FunctionModel::filter_t getSpecificFilter() const;
185
186 /** Returns the number of arguments the underlying function requires.
187 *
188 * \return number of arguments of the function
189 */
190 size_t getSpecificArgumentCount() const
191 { return 6; }
192
193 enum parameter_enum_t {
194 spring_constant=0,
195 equilibrium_distance=1,
196 MAXPARAMS
197 };
198
[a74a96]199protected:
200 virtual result_t function_theta(
[e2037e]201 const double &r_ij,
202 const double &r_ik,
203 const double &r_il,
204 const double &r_jk,
205 const double &r_jl,
206 const double &r_kl
207 ) const;
208private:
209 //!> parameter vector with parameters as in enum parameter_enum_t
210 parameters_t params;
211
212 //!> static definitions of the parameter name for this potential
213 static const ParameterNames_t ParameterNames;
214
215 //!> static token of this potential type
216 static const std::string potential_token;
[94453f1]217
218 //!> internal coordinator object for converting arguments_t
219 static Coordinator::ptr coordinator;
[e2037e]220};
221
222#endif /* FOURBODYPOTENTIAL_ANGLE_HPP_ */
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