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:

List of all members.

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.
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!
void	dfunc_exact (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const
	exact derivative (fast)
void	dfunc_numeric (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const
	numeric derivative (slow)
Public Attributes
PcsDataCenter &	pcs_d_c_

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Constructor & Destructor Documentation

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

(

PcsDataCenter &

pcs_d_c

)

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

(

)

[virtual]

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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.

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.

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)

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)

References func().

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

(

core::optimization::Multivec const &

vars

)

const

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.

References func().

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Member Data Documentation

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

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