Simple low-level minimizer class. More...

#include <Minimizer.hh>

Public Member Functions
	Minimizer (Multifunc &func_in, MinimizerOptions const &options_in)

Real	run (Multivec &phipsi_inout)
	See Minimization overview and concepts for details. More...

Private Member Functions
void	linmin (Multivec &P, Multivec &XI, Real &FRET, int const ITMAX) const

void	linmin_iterated (Multivec &P, Real &FRET, ConvergenceTest &converge_test, core::Size const ITMAX) const
	Carry out many iterations of line searches, using only the gradient vector (that is, don't approximate the Hessian or use it in any way). More...

void	dfpmin (Multivec &P, Real &FRET, ConvergenceTest &converge_test, int const ITMAX) const

void	dfpmin_armijo (Multivec &P, Real &FRET, ConvergenceTest &converge_test, LineMinimizationAlgorithmOP line_min, int const ITMAX) const

void	lbfgs (Multivec &P, Real &FRET, ConvergenceTest &converge_test, LineMinimizationAlgorithmOP line_min, int const ITMAX, bool w_rescore=false) const

Private Attributes
Multifunc &	func_

MinimizerOptions	options_

Detailed Description

Simple low-level minimizer class.

Constructor & Destructor Documentation

core::optimization::Minimizer::Minimizer	(	Multifunc &	func_in,
		MinimizerOptions const &	options_in
	)

Member Function Documentation

void core::optimization::Minimizer::dfpmin	(	Multivec &	P,
		Real &	FRET,
		ConvergenceTest &	converge_test,
		int const	ITMAX
	)		const

private

References core::optimization::Multifunc::abort_min(), core::optimization::Multifunc::dfunc(), func_, protocols::comparative_modeling::features::G, core::chemical::element::N, options_, core::optimization::MinimizerOptions::silent(), and core::optimization::TR().

Referenced by run().

void core::optimization::Minimizer::dfpmin_armijo	(	Multivec &	P,
		Real &	FRET,
		ConvergenceTest &	converge_test,
		LineMinimizationAlgorithmOP	line_min,
		int const	ITMAX
	)		const

private

References core::optimization::Multifunc::dfunc(), func_, protocols::comparative_modeling::features::G, core::optimization::MinimizerOptions::gmax_cutoff_for_convergence(), core::chemical::element::N, options_, core::optimization::MinimizerOptions::silent(), and core::optimization::TR().

Referenced by run().

void core::optimization::Minimizer::lbfgs	(	Multivec &	P,
		Real &	FRET,
		ConvergenceTest &	converge_test,
		LineMinimizationAlgorithmOP	line_min,
		int const	ITMAX,
		bool	w_rescore = `false`
	)		const

private

References core::id::D, core::optimization::Multifunc::dfunc(), func_, protocols::comparative_modeling::features::G, core::optimization::MinimizerOptions::gmax_cutoff_for_convergence(), core::chemical::element::K, core::chemical::element::N, options_, core::optimization::MinimizerOptions::silent(), core::optimization::TR(), core::chemical::element::W, and protocols::comparative_modeling::features::X.

Referenced by run().

void core::optimization::Minimizer::linmin	(	Multivec &	P,
		Multivec &	XI,
		Real &	FRET,
		int const	ITMAX
	)		const

private

References func_.

Referenced by run().

void core::optimization::Minimizer::linmin_iterated	(	Multivec &	P,
		Real &	FRET,
		ConvergenceTest &	converge_test,
		core::Size const	ITMAX
	)		const

private

Carry out many iterations of line searches, using only the gradient vector (that is, don't approximate the Hessian or use it in any way).

Useful for testing minimization protocols. In theory, this should converge less efficiently than something that uses a Hessian approximation, but it will be entirely free of any erratic behaviour that results from the approximation used. Note that DFP/LBFGS approximations are not guaranteed to work well with all functions.