[6bb72a] | 1 | /*
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| 2 | * EmpiricalPotential.hpp
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| 3 | *
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| 4 | * Created on: Sep 26, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef EMPIRICALPOTENTIAL_HPP_
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| 9 | #define EMPIRICALPOTENTIAL_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 <vector>
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| 18 |
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[4f82f8] | 19 | #include "FunctionApproximation/FunctionArgument.hpp"
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[fdd23a] | 20 | #include "FunctionApproximation/FunctionModel.hpp"
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| 21 | #include "Potentials/SerializablePotential.hpp"
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[4f82f8] | 22 |
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[6bb72a] | 23 | /** An EmpiricalPotential is a function that is given a vector of objects as
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| 24 | * arguments which it uses to evaluate an internal function and returns a
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| 25 | * value representing the energy of this configuration indicated by the
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| 26 | * arguments.
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| 27 | *
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| 28 | * It is to be used inside an std::accumulate function after a vector of
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| 29 | * arguments (i.e. a vector of a vector) has been prepared initially.
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| 30 | *
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| 31 | */
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[fdd23a] | 32 | class EmpiricalPotential :
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| 33 | public FunctionModel,
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| 34 | public SerializablePotential
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[6bb72a] | 35 | {
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| 36 | public:
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[3ccea3] | 37 | //!> typedef for the argument vector as input to the function
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| 38 | typedef std::vector<argument_t> arguments_t;
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| 39 | //!> typedef for a single result degree of freedom
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| 40 | typedef double result_t;
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| 41 | //!> typedef for the result vector as returned by the function
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| 42 | typedef std::vector<result_t> results_t;
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| 43 | //!> typedef for the components of the derivative
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| 44 | typedef std::vector<result_t> derivative_components_t;
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| 45 |
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[6bb72a] | 46 | /** Default constructor for class EmpiricalPotential.
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| 47 | *
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| 48 | */
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[fdd23a] | 49 | EmpiricalPotential(const ParticleTypes_t &_ParticleTypes) :
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| 50 | SerializablePotential(_ParticleTypes)
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| 51 | {}
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[6bb72a] | 52 |
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| 53 | /** Destructor for class EmpiricalPotential.
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| 54 | *
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| 55 | */
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| 56 | virtual ~EmpiricalPotential() {}
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[3ccea3] | 57 |
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| 58 | /** Evaluates the function with the given \a arguments and the current set of
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| 59 | * parameters.
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| 60 | *
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| 61 | * \param arguments set of arguments as input variables to the function
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| 62 | * \return result of the function
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| 63 | */
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| 64 | virtual results_t operator()(const arguments_t &arguments) const=0;
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| 65 |
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| 66 | /** Evaluates the derivative of the function with the given \a arguments
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| 67 | * for each component.
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| 68 | *
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| 69 | * \param arguments set of arguments as input variables to the function
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| 70 | * \return result vector containing the derivative with respect to each
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| 71 | * input comonent of the function
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| 72 | */
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| 73 | virtual derivative_components_t derivative(const arguments_t &arguments) const=0;
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[6bb72a] | 74 | };
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| 75 |
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| 76 | #endif /* EMPIRICALPOTENTIAL_HPP_ */
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