protocols::optimize_weights::OptEData Class Reference

#include <OptEData.hh>

Inheritance diagram for protocols::optimize_weights::OptEData:

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
	~OptEData () override
	Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
	OptEData ()
	OptEData (ScoreTypes const &fixed_score_list, ScoreTypes const &free_score_list)
core::Size	num_positions () const
core::Size	num_rotamers () const
void	add_position_data (OptEPositionDataOP pos_data_in)
OptEPositionDataOPs::const_iterator	position_data_begin () const
OptEPositionDataOPs::const_iterator	position_data_end () const
ScoreTypes const &	fixed_energy_terms () const
ScoreTypes const &	energy_terms () const
void	write_to_file (std::string filename="opte.data") const
	human-readable More...
void	read_from_file (std::string filename)
	slow More...
void	write_to_binary_file (std::string filename="opte.data") const
	writes out the optE data to a binary file More...
void	read_from_binary_file (std::string filename)
	binary I/O should be faster More...

Private Attributes
ScoreTypes	fixed_energy_terms_
ScoreTypes	energy_terms_
OptEPositionDataOPs	data_

Member Typedef Documentation

EnergyMap

typedef core::scoring::EnergyMap protocols::optimize_weights::OptEData::EnergyMap

Multivec

typedef core::optimization::Multivec protocols::optimize_weights::OptEData::Multivec

Real

typedef core::Real protocols::optimize_weights::OptEData::Real

ScoreTypes

typedef core::scoring::ScoreTypes protocols::optimize_weights::OptEData::ScoreTypes

Size

typedef core::Size protocols::optimize_weights::OptEData::Size

Constructor & Destructor Documentation

~OptEData()

protocols::optimize_weights::OptEData::~OptEData ( )

overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

OptEData() [1/2]

protocols::optimize_weights::OptEData::OptEData ( )

inline

OptEData() [2/2]

protocols::optimize_weights::OptEData::OptEData ( ScoreTypes const &  fixed_score_list, ScoreTypes const &  free_score_list  )

inline

Member Function Documentation

add_position_data()

void protocols::optimize_weights::OptEData::add_position_data ( OptEPositionDataOP  pos_data_in )

inline

References data_.

Referenced by protocols::optimize_weights::IterativeOptEDriver::get_nat_aa_opte_data(), and protocols::optimize_weights::IterativeOptEDriver::get_nat_rot_opte_data().

energy_terms()

ScoreTypes const& protocols::optimize_weights::OptEData::energy_terms ( ) const

inline

References energy_terms_.

fixed_energy_terms()

ScoreTypes const& protocols::optimize_weights::OptEData::fixed_energy_terms ( ) const

inline

References fixed_energy_terms_.

num_positions()

core::Size protocols::optimize_weights::OptEData::num_positions ( ) const

inline

References data_.

num_rotamers()

core::Size protocols::optimize_weights::OptEData::num_rotamers

(

)

const

position_data_begin()

OptEPositionDataOPs::const_iterator protocols::optimize_weights::OptEData::position_data_begin ( ) const

inline

References data_.

Referenced by protocols::optimize_weights::OptEMultifunc::dfunc(), and protocols::optimize_weights::OptEMultifunc::operator()().

position_data_end()

OptEPositionDataOPs::const_iterator protocols::optimize_weights::OptEData::position_data_end ( ) const

inline

References data_.

Referenced by protocols::optimize_weights::OptEMultifunc::dfunc(), and protocols::optimize_weights::OptEMultifunc::operator()().

read_from_binary_file()

void protocols::optimize_weights::OptEData::read_from_binary_file

(

std::string

filename

)

binary I/O should be faster

Author

ashworth

References protocols::optimize_weights::OptEPositionDataFactory::create_position_data(), protocols::abinitio::filename(), core::conformation::membrane::in, and protocols::optimize_weights::TR().

read_from_file()

void protocols::optimize_weights::OptEData::read_from_file

(

std::string

filename

)

slow

Author

ashworth

References protocols::optimize_weights::OptEPositionDataFactory::create_position_data(), protocols::abinitio::filename(), core::scoring::score_type_from_name(), and protocols::optimize_weights::TR().

write_to_binary_file()

void protocols::optimize_weights::OptEData::write_to_binary_file

(

std::string

filename = "opte.data"

)

const

writes out the optE data to a binary file

Author

ashworth

References protocols::abinitio::filename(), core::conformation::membrane::out, and protocols::optimize_weights::TR().

write_to_file()

void protocols::optimize_weights::OptEData::write_to_file

(

std::string

filename = "opte.data"

)

const

human-readable

Author

ashworth

References protocols::abinitio::filename(), core::scoring::name_from_score_type(), and protocols::optimize_weights::TR().

Member Data Documentation

data_

OptEPositionDataOPs protocols::optimize_weights::OptEData::data_

private

Referenced by add_position_data(), num_positions(), position_data_begin(), and position_data_end().

energy_terms_

ScoreTypes protocols::optimize_weights::OptEData::energy_terms_

private

Referenced by energy_terms().

fixed_energy_terms_

ScoreTypes protocols::optimize_weights::OptEData::fixed_energy_terms_

private

Referenced by fixed_energy_terms().

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

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