[4ffbb7] | 1 | /*
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| 2 | * SaturationPotential.hpp
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| 3 | *
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| 4 | * Created on: Oct 11, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef SATURATIONPOTENTIAL_HPP_
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| 9 | #define SATURATIONPOTENTIAL_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 | #include <boost/function.hpp>
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[ed2551] | 18 | #include <iosfwd>
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[4ffbb7] | 19 | #include <limits>
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| 20 |
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| 21 | #include "Potentials/EmpiricalPotential.hpp"
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[ed2551] | 22 | #include "Potentials/SerializablePotential.hpp"
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[4ffbb7] | 23 | #include "Potentials/Specifics/PairPotential_Angle.hpp"
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| 24 | #include "Potentials/Specifics/PairPotential_Morse.hpp"
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| 25 | #include "FunctionApproximation/FunctionModel.hpp"
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| 26 |
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[d52819] | 27 | class TrainingData;
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| 28 |
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[4ffbb7] | 29 | /** This is a combination of Morse and Angle potentials for saturated elements.
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| 30 | *
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| 31 | */
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[ed2551] | 32 | class SaturationPotential :
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| 33 | virtual public EmpiricalPotential,
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| 34 | virtual public FunctionModel,
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| 35 | virtual public SerializablePotential
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[4ffbb7] | 36 | {
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| 37 | //!> grant unit test access to internal parts
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| 38 | friend class SaturationPotentialTest;
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[ed2551] | 39 | //!> grant operator access to private functions
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| 40 | friend std::ostream& operator<<(std::ostream &ost, const SaturationPotential &potential);
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| 41 | //!> grant operator access to private functions
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| 42 | friend std::istream& operator>>(std::istream &ost, SaturationPotential &potential);
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| 43 |
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[4ffbb7] | 44 | // some repeated typedefs to avoid ambiguities
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| 45 | typedef FunctionModel::arguments_t arguments_t;
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| 46 | typedef FunctionModel::result_t result_t;
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| 47 | typedef FunctionModel::results_t results_t;
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| 48 | typedef EmpiricalPotential::derivative_components_t derivative_components_t;
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| 49 | typedef FunctionModel::parameters_t parameters_t;
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| 50 | public:
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| 51 | SaturationPotential(
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[775dd1a] | 52 | const ParticleTypes_t &_ParticleTypes
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[4ffbb7] | 53 | );
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| 54 | SaturationPotential(
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[ed2551] | 55 | const ParticleTypes_t &_ParticleTypes,
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[b3eabc] | 56 | const double _all_energy_offset,
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[4ffbb7] | 57 | const double _morse_spring_constant,
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| 58 | const double _morse_equilibrium_distance,
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| 59 | const double _morse_dissociation_energy,
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| 60 | const double _angle_spring_constant,
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[775dd1a] | 61 | const double _angle_equilibrium_distance
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[4ffbb7] | 62 | );
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| 63 | virtual ~SaturationPotential() {}
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| 64 |
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| 65 | /** Setter for parameters as required by FunctionModel interface.
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| 66 | *
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| 67 | * \param _params given set of parameters
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| 68 | */
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| 69 | void setParameters(const parameters_t &_params);
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| 70 |
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| 71 | /** Getter for parameters as required by FunctionModel interface.
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| 72 | *
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| 73 | * \return set of parameters
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| 74 | */
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| 75 | parameters_t getParameters() const;
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| 76 |
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[d52819] | 77 | /** Sets the parameter randomly within the sensible range of each parameter.
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| 78 | *
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| 79 | * \param data container with training data for guesstimating range
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| 80 | */
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| 81 | void setParametersToRandomInitialValues(const TrainingData &data);
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| 82 |
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[4ffbb7] | 83 | /** Getter for the number of parameters of this model function.
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| 84 | *
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| 85 | * \return number of parameters
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| 86 | */
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| 87 | size_t getParameterDimension() const
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| 88 | { return MAXPARAMS; }
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| 89 |
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| 90 | /** Evaluates the harmonic potential function for the given arguments.
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| 91 | *
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| 92 | * @param arguments single distance
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| 93 | * @return value of the potential function
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| 94 | */
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| 95 | results_t operator()(const arguments_t &arguments) const;
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| 96 |
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| 97 | /** Evaluates the derivative of the potential function.
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| 98 | *
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| 99 | * @param arguments single distance
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| 100 | * @return vector with derivative with respect to the input degrees of freedom
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| 101 | */
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| 102 | derivative_components_t derivative(const arguments_t &arguments) const;
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| 103 |
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| 104 | /** Evaluates the derivative of the function with the given \a arguments
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| 105 | * with respect to a specific parameter indicated by \a index.
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| 106 | *
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| 107 | * \param arguments set of arguments as input variables to the function
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| 108 | * \param index derivative of which parameter
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| 109 | * \return result vector containing the derivative with respect to the given
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| 110 | * input
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| 111 | */
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| 112 | results_t parameter_derivative(const arguments_t &arguments, const size_t index) const;
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| 113 |
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[6efcae] | 114 | /** Return the token name of this specific potential.
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[67cd3a] | 115 | *
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[6efcae] | 116 | * \return token name of the potential
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[67cd3a] | 117 | */
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[ed2551] | 118 | const std::string& getToken() const
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| 119 | { return potential_token; }
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| 120 |
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| 121 | /** Returns a vector of parameter names.
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| 122 | *
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| 123 | * This is required from the specific implementation
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| 124 | *
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| 125 | * \return vector of strings containing parameter names
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| 126 | */
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| 127 | const ParameterNames_t& getParameterNames() const
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| 128 | { return ParameterNames; }
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[67cd3a] | 129 |
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[3d2559] | 130 | /** Print parameters for both Morse and Angle potential.
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| 131 | *
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| 132 | * We override default parameter printing of SeralizablePotential
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| 133 | * to print both parameters
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| 134 | *
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| 135 | * @param ost stream to print to
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| 136 | */
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| 137 | virtual void stream_to(std::ostream &ost) const;
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| 138 |
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| 139 | /** Parse parameters for both Morse and Angle potential.
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| 140 | *
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| 141 | * We override default parameter parsing of SeralizablePotential
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| 142 | * to parse both parameters
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| 143 | *
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| 144 | * @param ist stream to parse from
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| 145 | */
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| 146 | virtual void stream_from(std::istream &ist);
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| 147 |
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[4ffbb7] | 148 | /** States whether lower and upper boundaries should be used to constraint
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| 149 | * the parameter search for this function model.
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| 150 | *
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| 151 | * \return true - constraints should be used, false - else
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| 152 | */
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| 153 | bool isBoxConstraint() const {
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| 154 | return true;
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| 155 | }
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| 156 |
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| 157 | /** Returns a vector which are the lower boundaries for each parameter_t
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| 158 | * of this FunctionModel.
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| 159 | *
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| 160 | * \return vector of parameter_t resembling lowest allowed values
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| 161 | */
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| 162 | parameters_t getLowerBoxConstraints() const {
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| 163 | parameters_t lowerbounds(getParameterDimension(), -std::numeric_limits<double>::max());
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| 164 | lowerbounds[morse_equilibrium_distance] = 0.;
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| 165 | lowerbounds[angle_equilibrium_distance] = -1.;
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| 166 | return lowerbounds;
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| 167 | }
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| 168 |
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| 169 | /** Returns a vector which are the upper boundaries for each parameter_t
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| 170 | * of this FunctionModel.
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| 171 | *
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| 172 | * \return vector of parameter_t resembling highest allowed values
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| 173 | */
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| 174 | parameters_t getUpperBoxConstraints() const {
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| 175 | parameters_t upperbounds(getParameterDimension(), std::numeric_limits<double>::max());
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| 176 | upperbounds[angle_equilibrium_distance] = 1.;
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| 177 | return upperbounds;
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| 178 | }
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| 179 |
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[7b019a] | 180 | /** Returns a bound function to be used with TrainingData, extracting distances
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| 181 | * from a Fragment.
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| 182 | *
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| 183 | * \return bound function extracting distances from a fragment
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| 184 | */
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[da2d5c] | 185 | FunctionModel::extractor_t getFragmentSpecificExtractor() const;
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[7b019a] | 186 |
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[4ffbb7] | 187 | enum parameter_enum_t {
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[2ba2ed] | 188 | all_energy_offset,
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[4ffbb7] | 189 | morse_spring_constant,
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| 190 | morse_equilibrium_distance,
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| 191 | morse_dissociation_energy,
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| 192 | angle_spring_constant,
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| 193 | angle_equilibrium_distance,
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| 194 | MAXPARAMS
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| 195 | };
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| 196 |
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[93e908] | 197 | private:
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| 198 | /** Adds last bond partner one more time to get types for angle potential.
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| 199 | *
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| 200 | * @param _ParticleTypes types from a pair potential
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| 201 | * @return types for a symmetric triple potential
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| 202 | */
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| 203 | static const ParticleTypes_t symmetrizeTypes(const ParticleTypes_t &_ParticleTypes);
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| 204 |
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[5c3ad5] | 205 | /** Adds saturation type bond partner.
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| 206 | *
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| 207 | * @param _ParticleTypes types from a pair potential
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| 208 | * @return types for a saturation type-enhanced triple potential
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| 209 | */
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| 210 | static const ParticleTypes_t addSaturationType(const ParticleTypes_t &_ParticleTypes);
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| 211 |
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[4ffbb7] | 212 | private:
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| 213 | PairPotential_Morse morse;
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| 214 | PairPotential_Angle angle;
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| 215 | double energy_offset;
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| 216 |
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[ed2551] | 217 | //!> static definitions of the parameter name for this potential
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| 218 | static const ParameterNames_t ParameterNames;
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| 219 |
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| 220 | //!> static token of this potential type
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| 221 | static const std::string potential_token;
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[4ffbb7] | 222 | };
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| 223 |
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[ed2551] | 224 |
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[4ffbb7] | 225 | #endif /* SATURATIONPOTENTIAL_HPP_ */
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