protocols::scoring::methods::pcs2::TensorsOptimizerFix Class Reference

#include <TensorsOptimizerFix.hh>

Inheritance diagram for protocols::scoring::methods::pcs2::TensorsOptimizerFix:

Collaboration diagram for protocols::scoring::methods::pcs2::TensorsOptimizerFix:

Public Member Functions
	TensorsOptimizerFix ()
	TensorsOptimizerFix (PcsDataCenter const &pcs_d_c)
virtual	~TensorsOptimizerFix ()
virtual core::Real	operator() (core::optimization::Multivec const &vars) const
core::Real	func (core::optimization::Multivec const &vars) const
virtual void	dfunc (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const
	OptE dfunc. More...
void	dfunc_exact (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const
	exact derivative (fast) More...
void	dfunc_numeric (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const
	numeric derivative (slow) More...
Public Member Functions inherited from core::optimization::Multifunc
virtual	~Multifunc ()
	Destructor. More...
virtual bool	abort_min (Multivec const &) const
	Christophe added the following to allow premature end of minimization If you want to abort the minimizer under specific circonstances overload this function and return true if you want to stop, false if you want to continue. FOR THE MOMENT, ONLY IN DFPMIN! More...
virtual void	dump (Multivec const &, Multivec const &) const
	Error state reached – derivative does not match gradient Derived classes have the oportunity to now output and or analyze the two vars assignments vars, vars+delta where the derivatives are incorrect. More...

Public Attributes
PcsDataCenter const &	pcs_d_c_

Additional Inherited Members
Public Types inherited from core::optimization::Multifunc
typedef utility::pointer::ReferenceCount	parent
Protected Member Functions inherited from core::optimization::Multifunc
	Multifunc ()
	Default constructor. More...
	Multifunc (Multifunc const &)
	Copy constructor. More...
Multifunc const &	operator= (Multifunc const &)
	Copy assignment. More...

Detailed Description

Definition at line 55 of file TensorsOptimizerFix.hh.

Constructor & Destructor Documentation

protocols::scoring::methods::pcs2::TensorsOptimizerFix::TensorsOptimizerFix

(

)

Definition at line 62 of file TensorsOptimizerFix.cc.

protocols::scoring::methods::pcs2::TensorsOptimizerFix::TensorsOptimizerFix

(

PcsDataCenter const &

pcs_d_c)

Definition at line 68 of file TensorsOptimizerFix.cc.

protocols::scoring::methods::pcs2::TensorsOptimizerFix::~TensorsOptimizerFix ( )

virtual

Definition at line 90 of file TensorsOptimizerFix.cc.

Member Function Documentation

void protocols::scoring::methods::pcs2::TensorsOptimizerFix::dfunc ( core::optimization::Multivec const &  vars, core::optimization::Multivec &  dE_dvars  ) const

virtual

OptE dfunc.

Implements core::optimization::Multifunc.

Definition at line 190 of file TensorsOptimizerFix.cc.

References dfunc_exact().

void protocols::scoring::methods::pcs2::TensorsOptimizerFix::dfunc_exact	(	core::optimization::Multivec const &	vars,
		core::optimization::Multivec &	dE_dvars
	)		const

exact derivative (fast)

Definition at line 220 of file TensorsOptimizerFix.cc.

References protocols::comparative_modeling::features::A, protocols::scoring::methods::pcs2::PcsDataCenter::get_A_all(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_A_index(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_cstyle_b(), protocols::scoring::methods::pcs2::PcsDataCenter::get_n_lanthanides(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_n_pcs(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_normalization_factor(), protocols::scoring::methods::pcs2::PcsDataCenter::get_pcs_data_per_lanthanides_all(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_weight(), and pcs_d_c_.

Referenced by dfunc().

void protocols::scoring::methods::pcs2::TensorsOptimizerFix::dfunc_numeric	(	core::optimization::Multivec const &	vars,
		core::optimization::Multivec &	dE_dvars
	)		const

numeric derivative (slow)

Definition at line 171 of file TensorsOptimizerFix.cc.

References func().

core::Real protocols::scoring::methods::pcs2::TensorsOptimizerFix::func

(

core::optimization::Multivec const &

vars)

const

Definition at line 95 of file TensorsOptimizerFix.cc.

References protocols::comparative_modeling::features::A, protocols::scoring::methods::pcs2::PcsDataCenter::get_A_all(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_A_index(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_cstyle_b(), protocols::scoring::methods::pcs2::PcsDataCenter::get_n_lanthanides(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_n_pcs(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_normalization_factor(), protocols::scoring::methods::pcs2::PcsDataCenter::get_pcs_data_per_lanthanides_all(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_weight(), pcs_d_c_, and protocols::scoring::methods::pcs2::TR_TensorsOptimizerFix().

Referenced by dfunc_numeric(), and operator()().

core::Real protocols::scoring::methods::pcs2::TensorsOptimizerFix::operator() ( core::optimization::Multivec const &  vars) const

virtual

Implements core::optimization::Multifunc.

Definition at line 215 of file TensorsOptimizerFix.cc.

References func().

Member Data Documentation

PcsDataCenter const& protocols::scoring::methods::pcs2::TensorsOptimizerFix::pcs_d_c_

Definition at line 58 of file TensorsOptimizerFix.hh.

Referenced by dfunc_exact(), and func().

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

• src/protocols/scoring/methods/pcs2/TensorsOptimizerFix.hh
• src/protocols/scoring/methods/pcs2/TensorsOptimizerFix.cc