#include <OptEData.hh>

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_

Member Typedef Documentation

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

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

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

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

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

Constructor & Destructor Documentation

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

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

virtual

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 )

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

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.

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

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

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation