protocols::scoring::methods::pcs2::TensorsOptimizer Class Reference

#include <TensorsOptimizer.hh>

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

Public Member Functions
	TensorsOptimizer (PcsDataCenter &pcs_d_c)
	~TensorsOptimizer () override
core::Real	operator() (core::optimization::Multivec const &vars) const override
core::Real	func (core::optimization::Multivec const &vars) const
void	dfunc (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const override
	OptE dfunc. More...
bool	abort_min (core::optimization::Multivec const &vars) const override
	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
	~Multifunc () override=default
	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::VirtualBase	parent
Protected Member Functions inherited from core::optimization::Multifunc
	Multifunc ()
	Default constructor. More...
	Multifunc (Multifunc const &)
	Copy constructor. More...
Multifunc &	operator= (Multifunc const &)
	Copy assignment. More...

Constructor & Destructor Documentation

protocols::scoring::methods::pcs2::TensorsOptimizer::TensorsOptimizer

(

PcsDataCenter &

pcs_d_c

)

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

overridedefault

Member Function Documentation

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

overridevirtual

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::TensorsOptimizer::dfunc ( core::optimization::Multivec const &  vars, core::optimization::Multivec &  dE_dvars  ) const

overridevirtual

OptE dfunc.

Implements core::optimization::Multifunc.

References dfunc_exact().

void protocols::scoring::methods::pcs2::TensorsOptimizer::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::PcsDataLanthanide::get_cstyle_b(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_cstyle_b_individual_scale(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_individual_scale(), 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::hybridization::r2.

Referenced by dfunc().

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

numeric derivative (slow)

References func().

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

(

core::optimization::Multivec const &

vars

)

const

References 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::PcsDataLanthanide::get_cstyle_b_individual_scale(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_individual_scale(), 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(), pcs_d_c_, protocols::hybridization::score, and protocols::scoring::methods::pcs2::PcsDataCenter::update_matrix_A_all().

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

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

overridevirtual

Implements core::optimization::Multifunc.

References func().

Member Data Documentation

PcsDataCenter& protocols::scoring::methods::pcs2::TensorsOptimizer::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/TensorsOptimizer.hh
• src/protocols/scoring/methods/pcs2/TensorsOptimizer.cc