OpenMD 3.1
Molecular Dynamics in the Open
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Objective function abstract class for optimization problem. More...
#include <ObjectiveFunction.hpp>
Public Member Functions | |
virtual RealType | value (const DynamicVector< RealType > &x)=0 |
method to overload to compute the objective function value in x | |
virtual void | gradient (DynamicVector< RealType > &grad, const DynamicVector< RealType > &x) |
method to overload to compute grad_f, the first derivative of | |
virtual RealType | valueAndGradient (DynamicVector< RealType > &grad, const DynamicVector< RealType > &x) |
method to overload to compute grad_f, the first derivative | |
virtual RealType | finiteDifferenceEpsilon () const |
Default epsilon for finite difference method : | |
Objective function abstract class for optimization problem.
Definition at line 35 of file ObjectiveFunction.hpp.
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inlinevirtual |
Definition at line 37 of file ObjectiveFunction.hpp.
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inlinevirtual |
Default epsilon for finite difference method :
Definition at line 67 of file ObjectiveFunction.hpp.
Referenced by gradient().
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inlinevirtual |
method to overload to compute grad_f, the first derivative of
Reimplemented in OpenMD::BoxObjectiveFunction, OpenMD::FluctuatingChargeObjectiveFunction, and OpenMD::PotentialEnergyObjectiveFunction.
Definition at line 43 of file ObjectiveFunction.hpp.
References finiteDifferenceEpsilon(), and value().
Referenced by QuantLib::Problem::gradient(), and valueAndGradient().
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pure virtual |
method to overload to compute the objective function value in x
Implemented in OpenMD::BoxObjectiveFunction, OpenMD::FluctuatingChargeObjectiveFunction, and OpenMD::PotentialEnergyObjectiveFunction.
Referenced by gradient(), QuantLib::Problem::value(), and valueAndGradient().
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inlinevirtual |
method to overload to compute grad_f, the first derivative
Reimplemented in OpenMD::BoxObjectiveFunction, OpenMD::FluctuatingChargeObjectiveFunction, and OpenMD::PotentialEnergyObjectiveFunction.
Definition at line 60 of file ObjectiveFunction.hpp.
References gradient(), and value().
Referenced by QuantLib::Problem::valueAndGradient().