#include <OptEData.hh>

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...

Constructor & Destructor Documentation

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

Referenced by memory_use().

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

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

virtual

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.

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

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

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

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

virtual

Implements protocols::optimize_weights::OptEPositionData.

References ConstraintedOptimizationWeightFunc(), and protocols::analysis::total.

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.

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

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.

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

virtual

Implements protocols::optimize_weights::OptEPositionData.

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

virtual

Implements protocols::optimize_weights::OptEPositionData.

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

virtual

Implements protocols::optimize_weights::OptEPositionData.

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

virtual

Implements protocols::optimize_weights::OptEPositionData.

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.

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

virtual

Implements protocols::optimize_weights::OptEPositionData.

Member Data Documentation

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

private

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

EnergyMap protocols::optimize_weights::ConstraintedOptimizationWeightFunc::free_term_map_

private

ScoreTypes protocols::optimize_weights::ConstraintedOptimizationWeightFunc::free_terms_

private

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

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation