PLMD::ConjugateGradient< FCLASS > Class Template Reference

#include <ConjugateGradient.h>

Inheritance diagram for PLMD::ConjugateGradient< FCLASS >:

Public Member Functions
	ConjugateGradient (FCLASS *funcc)
double	linemin (const std::vector< double > &dir, std::vector< double > &p, engf_pointer myfunc) const
	This is the line minimiser.
void	minimise (const double &ftol, std::vector< double > &p, engf_pointer myfunc) const

Protected Member Functions
double	calcDerivatives (const std::vector< double > &p, std::vector< double > &der, engf_pointer myfunc) const
	This calculates the derivatives at a point.

Private Types
typedef double(FCLASS::*	engf_pointer) (const std::vector< double > &p, std::vector< double > &der)
	This is the pointer to the member function in the energy calculating class that calculates the energy.

Private Attributes
const double	EPS
const unsigned	ITMAX
FCLASS *	myclass_func
	The class that calculates the energy given a position.

Member Typedef Documentation

engf_pointer

template<class FCLASS>

typedef double(FCLASS::* PLMD::ConjugateGradient< FCLASS >::engf_pointer) (const std::vector< double > &p, std::vector< double > &der)

private

This is the pointer to the member function in the energy calculating class that calculates the energy.

Constructor & Destructor Documentation

ConjugateGradient()

template<class FCLASS>

PLMD::ConjugateGradient< FCLASS >::ConjugateGradient ( FCLASS * funcc )

inlineexplicit

Member Function Documentation

calcDerivatives()

template<class FCLASS>

double PLMD::MinimiseBase< FCLASS >::calcDerivatives ( const std::vector< double > & p, std::vector< double > & der, engf_pointer myfunc ) const

protectedinherited

This calculates the derivatives at a point.

linemin()

template<class FCLASS>

double PLMD::MinimiseBase< FCLASS >::linemin ( const std::vector< double > & dir, std::vector< double > & p, engf_pointer myfunc ) const

inherited

This is the line minimiser.

minimise()

template<class FCLASS>

void PLMD::ConjugateGradient< FCLASS >::minimise	(	const double &	ftol,
		std::vector< double > &	p,
		engf_pointer	myfunc ) const

Member Data Documentation

EPS

template<class FCLASS>

const double PLMD::ConjugateGradient< FCLASS >::EPS

private

ITMAX

template<class FCLASS>

const unsigned PLMD::ConjugateGradient< FCLASS >::ITMAX

private

myclass_func

template<class FCLASS>

FCLASS* PLMD::MinimiseBase< FCLASS >::myclass_func

privateinherited

The class that calculates the energy given a position.

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

• tools/ConjugateGradient.h