#include <OptEData.hh>

Inheritance diagram for protocols::optimize_weights::OptEPositionData:

Collaboration diagram for protocols::optimize_weights::OptEPositionData:

Public Types
typedef core::Real	Real

typedef core::Size	Size

typedef core::optimization::Multivec	Multivec

typedef core::scoring::EnergyMap	EnergyMap

typedef core::scoring::ScoreTypes	ScoreTypes

Public Member Functions
	OptEPositionData ()

virtual	~OptEPositionData ()

virtual Real	get_score (Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, Size const num_energy_dofs, int const num_ref_dofs, int const num_total_dofs, EnergyMap const &fixed_terms, ScoreTypes const &score_list, ScoreTypes const &fixed_score_list) const =0

virtual void	print_score (std::ostream &ostr, Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, Size const num_energy_dofs, int const num_ref_dofs, int const num_total_dofs, EnergyMap const &fixed_terms, ScoreTypes const &score_list, ScoreTypes const &fixed_score_list) const =0

virtual void	range (ScoreTypes const &free_score_list, ScoreTypes const &fixed_score_list, EnergyMap &lower_bound, EnergyMap &upper_bound) const =0
	Return the upper and lower bound on the unweighted components at this position if they are larger (or smaller) than the unweighted values already in the two input EnergyMaps. More...

virtual Size	size () const =0

virtual OptEPositionDataType	type () const =0

virtual void	write_to_file (std::ofstream &outfile) const =0

virtual void	read_from_file (std::ifstream &infile)=0

virtual void	write_to_binary_file (std::ofstream &outfile) const =0

virtual void	read_from_binary_file (std::ifstream &infile)=0

virtual Size	memory_use () const =0

void	tag (std::string const &tag_in)

std::string const &	tag () const

Protected Member Functions
void	update_range (SingleStructureDataCOP structure, ScoreTypes const &free_score_list, ScoreTypes const &fixed_score_list, EnergyMap &lower_bound, EnergyMap &upper_bound) const
	Helper function for range(); updates lower/upper_bound as needed so that score_list scores from structure are included in the range. More...

Private Attributes
std::string	tag_

Detailed Description

Definition at line 213 of file OptEData.hh.

Member Typedef Documentation

typedef core::scoring::EnergyMap protocols::optimize_weights::OptEPositionData::EnergyMap

Definition at line 219 of file OptEData.hh.

typedef core::optimization::Multivec protocols::optimize_weights::OptEPositionData::Multivec

Definition at line 218 of file OptEData.hh.

typedef core::Real protocols::optimize_weights::OptEPositionData::Real

Definition at line 216 of file OptEData.hh.

typedef core::scoring::ScoreTypes protocols::optimize_weights::OptEPositionData::ScoreTypes

Definition at line 220 of file OptEData.hh.

typedef core::Size protocols::optimize_weights::OptEPositionData::Size

Definition at line 217 of file OptEData.hh.

Constructor & Destructor Documentation

protocols::optimize_weights::OptEPositionData::OptEPositionData ( )

Definition at line 112 of file OptEData.cc.

protocols::optimize_weights::OptEPositionData::~OptEPositionData ( )

virtual

Definition at line 115 of file OptEData.cc.

Member Function Documentation

virtual Real protocols::optimize_weights::OptEPositionData::get_score	(	Multivec const &	component_weights,
		Multivec const &	vars,
		Multivec &	dE_dvars,
		Size const	num_energy_dofs,
		int const	num_ref_dofs,
		int const	num_total_dofs,
		EnergyMap const &	fixed_terms,
		ScoreTypes const &	score_list,
		ScoreTypes const &	fixed_score_list
	)		const

pure virtual

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

virtual Size protocols::optimize_weights::OptEPositionData::memory_use ( ) const

pure virtual

virtual void protocols::optimize_weights::OptEPositionData::print_score	(	std::ostream &	ostr,
		Multivec const &	component_weights,
		Multivec const &	vars,
		Multivec &	dE_dvars,
		Size const	num_energy_dofs,
		int const	num_ref_dofs,
		int const	num_total_dofs,
		EnergyMap const &	fixed_terms,
		ScoreTypes const &	score_list,
		ScoreTypes const &	fixed_score_list
	)		const

pure virtual

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

virtual void protocols::optimize_weights::OptEPositionData::range	(	ScoreTypes const &	free_score_list,
		ScoreTypes const &	fixed_score_list,
		EnergyMap &	lower_bound,
		EnergyMap &	upper_bound
	)		const

pure virtual

Return the upper and lower bound on the unweighted components at this position if they are larger (or smaller) than the unweighted values already in the two input EnergyMaps.

Implemented in protocols::optimize_weights::ConstraintedOptimizationWeightFunc, protocols::optimize_weights::DDGMutationOptEData, protocols::optimize_weights::PNatStructureOptEData, protocols::optimize_weights::PNatRotOptEPositionData, protocols::optimize_weights::PNatAAOptEPositionData, protocols::optimize_weights::DGBindOptEData, and protocols::optimize_weights::DDGBindOptEData.

virtual void protocols::optimize_weights::OptEPositionData::read_from_binary_file ( std::ifstream & infile)

pure virtual

virtual void protocols::optimize_weights::OptEPositionData::read_from_file ( std::ifstream & infile)

pure virtual

virtual Size protocols::optimize_weights::OptEPositionData::size ( ) const

pure virtual

Implemented in protocols::optimize_weights::ConstraintedOptimizationWeightFunc, protocols::optimize_weights::DDGMutationOptEData, protocols::optimize_weights::PNatStructureOptEData, protocols::optimize_weights::PNatRotOptEPositionData, protocols::optimize_weights::PNatAAOptEPositionData, protocols::optimize_weights::DGBindOptEData, and protocols::optimize_weights::DDGBindOptEData.

void protocols::optimize_weights::OptEPositionData::tag ( std::string const & tag_in)

Definition at line 155 of file OptEData.cc.

std::string const & protocols::optimize_weights::OptEPositionData::tag ( ) const

Definition at line 161 of file OptEData.cc.

Referenced by protocols::optimize_weights::PNatLigPoseOptEData::do_score(), protocols::optimize_weights::DDGBindOptEData::process_score(), protocols::optimize_weights::PNatRotOptEPositionData::process_score(), protocols::optimize_weights::PNatStructureOptEData::process_score(), and protocols::optimize_weights::DDGMutationOptEData::process_score().

virtual OptEPositionDataType protocols::optimize_weights::OptEPositionData::type ( ) const

pure virtual

void protocols::optimize_weights::OptEPositionData::update_range	(	SingleStructureDataCOP	structure,
		ScoreTypes const &	free_score_list,
		ScoreTypes const &	fixed_score_list,
		EnergyMap &	lower_bound,
		EnergyMap &	upper_bound
	)		const

protected

Helper function for range(); updates lower/upper_bound as needed so that score_list scores from structure are included in the range.

Definition at line 119 of file OptEData.cc.

Referenced by protocols::optimize_weights::DDGBindOptEData::range(), protocols::optimize_weights::DGBindOptEData::range(), protocols::optimize_weights::PNatStructureOptEData::range(), and protocols::optimize_weights::DDGMutationOptEData::range().

virtual void protocols::optimize_weights::OptEPositionData::write_to_binary_file ( std::ofstream & outfile) const

pure virtual

virtual void protocols::optimize_weights::OptEPositionData::write_to_file ( std::ofstream & outfile) const

pure virtual

Member Data Documentation

std::string protocols::optimize_weights::OptEPositionData::tag_

private

Definition at line 328 of file OptEData.hh.

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

src/protocols/optimize_weights/OptEData.hh
src/protocols/optimize_weights/OptEData.cc

Public Types

Public Member Functions

Protected Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation