OpenMD::PotentialEnergyObjectiveFunction Class Reference

Inheritance diagram for OpenMD::PotentialEnergyObjectiveFunction:

Public Member Functions
	PotentialEnergyObjectiveFunction (SimInfo *info, ForceManager *forceMan)
RealType	value (const DynamicVector< RealType > &x)
	method to overload to compute the objective function value in x
void	gradient (DynamicVector< RealType > &grad, const DynamicVector< RealType > &x)
	method to overload to compute grad_f, the first derivative of
RealType	valueAndGradient (DynamicVector< RealType > &grad, const DynamicVector< RealType > &x)
	method to overload to compute grad_f, the first derivative
DynamicVector< RealType >	setInitialCoords ()
Public Member Functions inherited from QuantLib::ObjectiveFunction
virtual RealType	finiteDifferenceEpsilon () const
	Default epsilon for finite difference method :

Detailed Description

Definition at line 56 of file PotentialEnergyObjectiveFunction.hpp.

Constructor & Destructor Documentation

PotentialEnergyObjectiveFunction()

OpenMD::PotentialEnergyObjectiveFunction::PotentialEnergyObjectiveFunction	(	SimInfo *	info,
		ForceManager *	forceMan )

Definition at line 53 of file PotentialEnergyObjectiveFunction.cpp.

Member Function Documentation

gradient()

void OpenMD::PotentialEnergyObjectiveFunction::gradient ( DynamicVector< RealType > & grad, const DynamicVector< RealType > & x )

virtual

method to overload to compute grad_f, the first derivative of

Reimplemented from QuantLib::ObjectiveFunction.

Definition at line 81 of file PotentialEnergyObjectiveFunction.cpp.

setInitialCoords()

DynamicVector< RealType > OpenMD::PotentialEnergyObjectiveFunction::setInitialCoords

(

)

Definition at line 205 of file PotentialEnergyObjectiveFunction.cpp.

value()

RealType OpenMD::PotentialEnergyObjectiveFunction::value ( const DynamicVector< RealType > & x )

virtual

method to overload to compute the objective function value in x

Implements QuantLib::ObjectiveFunction.

Definition at line 71 of file PotentialEnergyObjectiveFunction.cpp.

valueAndGradient()

RealType OpenMD::PotentialEnergyObjectiveFunction::valueAndGradient ( DynamicVector< RealType > & grad, const DynamicVector< RealType > & x )

virtual

method to overload to compute grad_f, the first derivative

Reimplemented from QuantLib::ObjectiveFunction.

Definition at line 91 of file PotentialEnergyObjectiveFunction.cpp.

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The documentation for this class was generated from the following files:

• optimization/PotentialEnergyObjectiveFunction.hpp
• optimization/PotentialEnergyObjectiveFunction.cpp