Score a "bound" and an "unbound" structure, and minimize the squared error between the difference in their scores and the experimental delta_G of binding. More...

#include <DGBindOptEData.hh>

Public Member Functions
	DGBindOptEData ()

virtual	~DGBindOptEData ()

void	deltaG_bind (Real x)

void	bound_struct (SingleStructureDataOP x)

void	unbound_struct (SingleStructureDataOP x)

virtual Real	do_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, bool const print) const

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

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

virtual void	range (ScoreTypes const &free_score_list, ScoreTypes const &fixed_score_list, EnergyMap &lower_bound, EnergyMap &upper_bound) const
	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

virtual OptEPositionDataType	type () const

virtual void	write_to_file (std::ofstream &) const

virtual void	read_from_file (std::ifstream &)

virtual void	write_to_binary_file (std::ofstream &) const

virtual void	read_from_binary_file (std::ifstream &)

virtual Size	memory_use () const

Public Member Functions inherited from protocols::optimize_weights::OptEPositionData
	OptEPositionData ()

virtual	~OptEPositionData ()

void	tag (std::string const &tag_in)

std::string const &	tag () const

Private Attributes
Real	deltaG_bind_

SingleStructureDataOP	bound_

SingleStructureDataOP	unbound_

Additional Inherited Members
Public Types inherited from protocols::optimize_weights::OptEPositionData
typedef core::Real	Real

typedef core::Size	Size

typedef core::optimization::Multivec	Multivec

typedef core::scoring::EnergyMap	EnergyMap

typedef core::scoring::ScoreTypes	ScoreTypes

Protected Member Functions inherited from protocols::optimize_weights::OptEPositionData
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...

Detailed Description

Score a "bound" and an "unbound" structure, and minimize the squared error between the difference in their scores and the experimental delta_G of binding.

Constructor & Destructor Documentation

protocols::optimize_weights::DGBindOptEData::DGBindOptEData ( )

Referenced by memory_use().

protocols::optimize_weights::DGBindOptEData::~DGBindOptEData ( )

virtual

Member Function Documentation

void protocols::optimize_weights::DGBindOptEData::bound_struct ( SingleStructureDataOP x )

inline

References bound_.

void protocols::optimize_weights::DGBindOptEData::deltaG_bind ( Real x )

inline

References deltaG_bind_.

core::Real protocols::optimize_weights::DGBindOptEData::do_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,
		bool const	print
	)		const

virtual

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

References bound_, deltaG_bind_, type(), and unbound_.

Referenced by get_score(), and print_score().

virtual Real protocols::optimize_weights::DGBindOptEData::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

inlinevirtual

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

Implements protocols::optimize_weights::OptEPositionData.

References do_score().

core::Size protocols::optimize_weights::DGBindOptEData::memory_use ( ) const

virtual

Implements protocols::optimize_weights::OptEPositionData.

References bound_, DGBindOptEData(), protocols::analysis::total, and unbound_.

virtual void protocols::optimize_weights::DGBindOptEData::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

inlinevirtual

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

Implements protocols::optimize_weights::OptEPositionData.

References do_score().

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

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.

Implements protocols::optimize_weights::OptEPositionData.

References bound_, unbound_, and protocols::optimize_weights::OptEPositionData::update_range().

virtual void protocols::optimize_weights::DGBindOptEData::read_from_binary_file ( std::ifstream & )

inlinevirtual

Implements protocols::optimize_weights::OptEPositionData.

virtual void protocols::optimize_weights::DGBindOptEData::read_from_file ( std::ifstream & )

inlinevirtual

Implements protocols::optimize_weights::OptEPositionData.

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

inlinevirtual

Implements protocols::optimize_weights::OptEPositionData.

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