protocols::scoring::methods::pcs2::TensorsOptimizerSvd Class Reference

#include <TensorsOptimizerSvd.hh>

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

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

Public Member Functions
	TensorsOptimizerSvd (PcsDataCenter &pcs_d_c)
virtual	~TensorsOptimizerSvd ()
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...
virtual bool	abort_min (core::optimization::Multivec const &vars) 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...
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 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 &	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 60 of file TensorsOptimizerSvd.hh.

Constructor & Destructor Documentation

protocols::scoring::methods::pcs2::TensorsOptimizerSvd::TensorsOptimizerSvd

(

PcsDataCenter &

pcs_d_c)

Definition at line 76 of file TensorsOptimizerSvd.cc.

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

virtual

Definition at line 81 of file TensorsOptimizerSvd.cc.

Member Function Documentation

bool protocols::scoring::methods::pcs2::TensorsOptimizerSvd::abort_min ( core::optimization::Multivec const &  ) const

virtual

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!

Reimplemented from core::optimization::Multifunc.

Definition at line 86 of file TensorsOptimizerSvd.cc.

References protocols::scoring::methods::pcs2::PcsDataCenter::get_n_lanthanides(), and pcs_d_c_.

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

virtual

OptE dfunc.

Implements core::optimization::Multifunc.

Definition at line 182 of file TensorsOptimizerSvd.cc.

References dfunc_exact().

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

exact derivative (fast)

Definition at line 213 of file TensorsOptimizerSvd.cc.

References protocols::comparative_modeling::features::A, FACT_10000_OVER_4PI(), FACT_20_PI_OVER_10000(), protocols::scoring::methods::pcs2::PcsDataCenter::get_A_all(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_A_index(), protocols::scoring::methods::pcs2::PcsTensor::get_chi_xx(), protocols::scoring::methods::pcs2::PcsTensor::get_chi_xy(), protocols::scoring::methods::pcs2::PcsTensor::get_chi_xz(), protocols::scoring::methods::pcs2::PcsTensor::get_chi_yy(), protocols::scoring::methods::pcs2::PcsTensor::get_chi_yz(), 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_inversed(), protocols::scoring::methods::pcs2::PcsDataCenter::get_pcs_data_per_lanthanides_all(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_weight(), protocols::scoring::methods::pcs2::PcsDataCenter::get_X_all(), protocols::scoring::methods::pcs2::PcsDataCenter::get_Y_all(), protocols::scoring::methods::pcs2::PcsDataCenter::get_Z_all(), pcs_d_c_, and protocols::scoring::methods::pcs2::PcsDataLanthanide::retrieve_tensor_from_svd().

Referenced by dfunc().

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

numeric derivative (slow)

Definition at line 163 of file TensorsOptimizerSvd.cc.

References func().

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

(

core::optimization::Multivec const &

vars)

const

Definition at line 117 of file TensorsOptimizerSvd.cc.

References protocols::comparative_modeling::features::A, protocols::scoring::methods::pcs2::PcsDataLanthanide::calculate_tensor_and_cost_with_svd(), protocols::scoring::methods::pcs2::PcsDataCenter::get_n_lanthanides(), protocols::scoring::methods::pcs2::PcsDataCenter::get_pcs_data_per_lanthanides_all(), pcs_d_c_, and protocols::scoring::methods::pcs2::PcsDataCenter::update_matrix_A_all_for_svd().

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

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

virtual

Implements core::optimization::Multifunc.

Definition at line 208 of file TensorsOptimizerSvd.cc.

References func().

Member Data Documentation

PcsDataCenter& protocols::scoring::methods::pcs2::TensorsOptimizerSvd::pcs_d_c_

Definition at line 64 of file TensorsOptimizerSvd.hh.

Referenced by abort_min(), dfunc_exact(), and func().

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

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