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

#include <TensorsOptimizerSvd.hh>

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
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 void	dump (Multivec const &, Multivec const &) const

Public Attributes
PcsDataCenter &	pcs_d_c_

Constructor & Destructor Documentation

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

(

PcsDataCenter &

pcs_d_c

)

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

virtual

Member Function Documentation

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

virtual

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 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_, r2, protocols::scoring::methods::pcs2::PcsDataLanthanide::retrieve_tensor_from_svd(), utility_exit_with_message, and weight.

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::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_, score, protocols::scoring::methods::pcs2::PcsDataCenter::update_matrix_A_all_for_svd(), and utility_exit_with_message.

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().

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