#include <OptEData.hh>

Inheritance diagram for protocols::optimize_weights::DDGMutationOptEData:

Public Types
typedef core::chemical::AA	AA

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

Public Member Functions
	DDGMutationOptEData ()

	~DDGMutationOptEData () override

Real	get_score (Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, core::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 override

void	print_score (std::ostream &ostr, Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, core::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 override

Real	process_score (std::ostream &ostr, bool print, Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, core::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

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

core::Size	size () const override

OptEPositionDataType	type () const override

void	write_to_file (std::ofstream &outfile) const override

void	read_from_file (std::ifstream &infile) override

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

void	read_from_binary_file (std::ifstream &infile) override

core::Size	memory_use () const override

void	set_wt_aa (AA wt_aa)

void	set_mut_aa (AA mut_aa)

void	set_experimental_ddg (Real ddg)

void	add_wt (SingleStructureDataOP wt)

void	add_mutant (SingleStructureDataOP mut)

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

	~OptEPositionData () override

void	tag (std::string const &tag_in)

std::string const &	tag () const

Protected Attributes
Real	experimental_ddG_

AA	wt_aa_

AA	mut_aa_

SingleStructureDataOPs	wts_

SingleStructureDataOPs	muts_

Additional Inherited Members
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...

Member Typedef Documentation

typedef core::chemical::AA protocols::optimize_weights::DDGMutationOptEData::AA

Constructor & Destructor Documentation

protocols::optimize_weights::DDGMutationOptEData::DDGMutationOptEData ( )

Referenced by memory_use().

protocols::optimize_weights::DDGMutationOptEData::~DDGMutationOptEData ( )

overridedefault

Member Function Documentation

void protocols::optimize_weights::DDGMutationOptEData::add_mutant ( SingleStructureDataOP mut )

References muts_.

void protocols::optimize_weights::DDGMutationOptEData::add_wt ( SingleStructureDataOP wt )

References wts_.

Real protocols::optimize_weights::DDGMutationOptEData::get_score	(	optimization::Multivec const &	component_weights,
		optimization::Multivec const &	vars,
		optimization::Multivec &	dE_dvars,
		core::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

overridevirtual

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

Implements protocols::optimize_weights::OptEPositionData.

References process_score(), and protocols::optimize_weights::TR().

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

overridevirtual

Implements protocols::optimize_weights::OptEPositionData.

References DDGMutationOptEData(), muts_, protocols::analysis::total, and wts_.

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

overridevirtual

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

Implements protocols::optimize_weights::OptEPositionData.

References process_score().

Real protocols::optimize_weights::DDGMutationOptEData::process_score	(	std::ostream &	ostr,
		bool	print,
		optimization::Multivec const &	component_weights,
		optimization::Multivec const &	vars,
		optimization::Multivec &	dE_dvars,
		core::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

Parameters

num_energy_dofs Basically, turn over all the private data from OptEMultiFunc

References protocols::mean_field::arg_min(), protocols::optimize_weights::ddG_mutation_correlation, experimental_ddG_, core::scoring::fa_rep, core::simple_metrics::metrics::mean, protocols::mean_field::min(), mut_aa_, muts_, protocols::optimize_weights::OptEPositionData::tag(), wt_aa_, and wts_.

Referenced by get_score(), and print_score().

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

overridevirtual

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 muts_, protocols::optimize_weights::OptEPositionData::update_range(), and wts_.

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

overridevirtual

Implements protocols::optimize_weights::OptEPositionData.

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

overridevirtual

Implements protocols::optimize_weights::OptEPositionData.

void protocols::optimize_weights::DDGMutationOptEData::set_experimental_ddg ( Real ddg )

References experimental_ddG_.

void protocols::optimize_weights::DDGMutationOptEData::set_mut_aa ( AA mut_aa )

References mut_aa_.