#include <OptEData.hh>

Inheritance diagram for protocols::optimize_weights::ConstraintedOptimizationWeightFunc:

Collaboration diagram for protocols::optimize_weights::ConstraintedOptimizationWeightFunc:

Public Member Functions
	ConstraintedOptimizationWeightFunc ()

	ConstraintedOptimizationWeightFunc (ScoreTypes const &score_list)

virtual	~ConstraintedOptimizationWeightFunc ()

void	initialize_constraints_from_file (std::ifstream &infile)

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 &outfile) const

virtual void	read_from_file (std::ifstream &infile)

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

virtual void	read_from_binary_file (std::ifstream &infile)

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
ScoreTypes	free_terms_

EnergyMap	free_term_map_

utility::vector1 < WeightRangeConstraint >	free_term_constraints_

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

Definition at line 1060 of file OptEData.hh.

Constructor & Destructor Documentation

protocols::optimize_weights::ConstraintedOptimizationWeightFunc::ConstraintedOptimizationWeightFunc ( )

Definition at line 2947 of file OptEData.cc.

Referenced by memory_use().

protocols::optimize_weights::ConstraintedOptimizationWeightFunc::ConstraintedOptimizationWeightFunc ( ScoreTypes const & score_list)

Definition at line 2949 of file OptEData.cc.

protocols::optimize_weights::ConstraintedOptimizationWeightFunc::~ConstraintedOptimizationWeightFunc ( )

virtual

Definition at line 2959 of file OptEData.cc.

Member Function Documentation

Real protocols::optimize_weights::ConstraintedOptimizationWeightFunc::get_score	(	optimization::Multivec const &	component_weights,
		optimization::Multivec const &	vars,
		optimization::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

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

Implements protocols::optimize_weights::OptEPositionData.

Definition at line 3025 of file OptEData.cc.

References protocols::optimize_weights::constrained_optimization_weight_func, free_term_constraints_, protocols::optimize_weights::WeightRangeConstraint::max_weight_, protocols::optimize_weights::WeightRangeConstraint::min_weight_, and protocols::optimize_weights::WeightRangeConstraint::spring_constant_.

void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::initialize_constraints_from_file ( std::ifstream & infile)

Constraint input file format: ON <score_type> <min_val> <max_val> <spring_constant> OFF <score_type> Where score_type is a string; min_val, max_val, and spring_constant are reals

Definition at line 2968 of file OptEData.cc.

References free_term_constraints_, free_terms_, core::scoring::ScoreTypeManager::is_score_type(), core::scoring::n_score_types, and core::scoring::ScoreTypeManager::score_type_from_name().

Size protocols::optimize_weights::ConstraintedOptimizationWeightFunc::memory_use ( ) const

virtual

Implements protocols::optimize_weights::OptEPositionData.

Definition at line 3143 of file OptEData.cc.

References ConstraintedOptimizationWeightFunc().

void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::print_score	(	std::ostream &	ostr,
		optimization::Multivec const &	component_weights,
		optimization::Multivec const &	vars,
		optimization::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

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

Implements protocols::optimize_weights::OptEPositionData.

Definition at line 3059 of file OptEData.cc.

References free_term_constraints_, protocols::optimize_weights::WeightRangeConstraint::max_weight_, protocols::optimize_weights::WeightRangeConstraint::min_weight_, and protocols::optimize_weights::WeightRangeConstraint::spring_constant_.

void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::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.

Definition at line 3099 of file OptEData.cc.

void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::read_from_binary_file ( std::ifstream & infile)

virtual

Implements protocols::optimize_weights::OptEPositionData.

Definition at line 3138 of file OptEData.cc.

void protocols::optimize_weights::ConstraintedOptimizationWeightFunc::read_from_file ( std::ifstream & infile)

virtual

Implements protocols::optimize_weights::OptEPositionData.

Definition at line 3128 of file OptEData.cc.

Size protocols::optimize_weights::ConstraintedOptimizationWeightFunc::size ( ) const

virtual

Implements protocols::optimize_weights::OptEPositionData.

Definition at line 3109 of file OptEData.cc.

OptEPositionDataType protocols::optimize_weights::ConstraintedOptimizationWeightFunc::type ( ) const

virtual

Implements protocols::optimize_weights::OptEPositionData.

Definition at line 3116 of file OptEData.cc.

References protocols::optimize_weights::constrained_optimization_weight_func.

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

virtual

Implements protocols::optimize_weights::OptEPositionData.

Definition at line 3133 of file OptEData.cc.

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

virtual

Implements protocols::optimize_weights::OptEPositionData.

Definition at line 3123 of file OptEData.cc.

Member Data Documentation

utility::vector1< WeightRangeConstraint > protocols::optimize_weights::ConstraintedOptimizationWeightFunc::free_term_constraints_

private

Definition at line 1155 of file OptEData.hh.

Referenced by get_score(), initialize_constraints_from_file(), and print_score().

EnergyMap protocols::optimize_weights::ConstraintedOptimizationWeightFunc::free_term_map_

private

Definition at line 1154 of file OptEData.hh.

ScoreTypes protocols::optimize_weights::ConstraintedOptimizationWeightFunc::free_terms_

private

Definition at line 1153 of file OptEData.hh.

Referenced by initialize_constraints_from_file().

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

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

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation