#include <PRESingleSet.hh>

Public Member Functions
	PRESingleSet (std::string const &filename, pose::Pose const &pose)
	construct PRESingleSet from data file, use mutator methods to set experimental conditions More...

	PRESingleSet (std::string const &filename, pose::Pose const &pose, Real const weight, std::string rate="R2", std::string single_pre_weigting="CONST")
	construct PRESingleSet from data file and set computation, weighting and rate type More...

	PRESingleSet (PRESingleSet const &other)
	copy constructor More...

PRESingleSet &	operator= (PRESingleSet const &rhs)
	assignment operator More...

	~PRESingleSet ()
	destructor More...

Real	calc_gamma_I () const
	return gyromagnetic ratio of the nuclear spin in rad/(s*T) (dimension is 10^6) More...

Real	calc_omega_I () const
	calculate nuclear spin frequency at given field strength in rad/s More...

std::string	get_dataset_name () const
	Getters. More...

Size	get_number_pre () const

Real	get_weight () const

Real	get_scaling_factor () const

utility::vector1< PRESingle > const &	get_pre_single_vec () const

SINGLE_NMR_VALUE_WEIGHTING	get_single_pre_weighting_scheme () const

PRE_RATE_TYPE	get_pre_rate_type () const

std::string	pre_rate_type_to_string () const

Real	get_field_strength () const

bool	normalized_data () const

void	set_weight (Real weight)

void	set_field_strength (Real field)

void	set_single_pre_weighting_scheme (std::string const &weighting_scheme)

void	show (std::ostream &TR) const

Private Member Functions
	PRESingleSet ()
	default constructor More...

void	init_from_filedata (std::string const &filename, pose::Pose const &pose)
	utility function to initialize PRESingleSet from filedata More...

void	register_options ()
	register options More...

void	init_from_cml ()

Private Attributes
std::string	dataset_name_

utility::vector1< PRESingle >	pre_single_vec_

Real	weight_

Real	scaling_factor_

Size	number_pre_

PRE_RATE_TYPE	rate_type_

SINGLE_NMR_VALUE_WEIGHTING	single_pre_weighting_scheme_

Real	field_strength_

bool	normalized_data_

Friends
class	PREMultiSet

Constructor & Destructor Documentation

◆ PRESingleSet() [1/4]

core::scoring::nmr::pre::PRESingleSet::PRESingleSet	(	std::string const &	filename,
		pose::Pose const &	pose
	)

construct PRESingleSet from data file, use mutator methods to set experimental conditions

constructor with arguments initialize PRESingleSet from data file, use mutator methods to set experimental conditions

References protocols::abinitio::filename(), init_from_cml(), init_from_filedata(), and register_options().

◆ PRESingleSet() [2/4]

core::scoring::nmr::pre::PRESingleSet::PRESingleSet	(	std::string const &	filename,
		pose::Pose const &	pose,
		Real const	weight,
		std::string	rate = `"R2"`,
		std::string	single_pre_weigting = `"CONST"`
	)

construct PRESingleSet from data file and set computation, weighting and rate type

constructor with full argument list construct PRESingleSet from data file and set computation, weighting and rate type

References core::scoring::nmr::convert_string_to_rate_type(), core::scoring::nmr::convert_string_to_weighting_scheme(), protocols::abinitio::filename(), init_from_cml(), init_from_filedata(), rate_type_, register_options(), and single_pre_weighting_scheme_.

◆ PRESingleSet() [3/4]

core::scoring::nmr::pre::PRESingleSet::PRESingleSet ( PRESingleSet const & other )

copy constructor

◆ ~PRESingleSet()

core::scoring::nmr::pre::PRESingleSet::~PRESingleSet ( )

destructor

◆ PRESingleSet() [4/4]

core::scoring::nmr::pre::PRESingleSet::PRESingleSet ( )

private

default constructor

Member Function Documentation

◆ calc_gamma_I()

Real core::scoring::nmr::pre::PRESingleSet::calc_gamma_I ( ) const

return gyromagnetic ratio of the nuclear spin in rad/(s*T) (dimension is 10^6)

References pre_single_vec_, core::scoring::nmr::PRE_SPIN_TYPE_C, core::scoring::nmr::PRE_SPIN_TYPE_H, and core::scoring::nmr::PRE_SPIN_TYPE_N.

Referenced by calc_omega_I().

◆ calc_omega_I()

Real core::scoring::nmr::pre::PRESingleSet::calc_omega_I ( ) const

calculate nuclear spin frequency at given field strength in rad/s

References calc_gamma_I(), and field_strength_.

◆ get_dataset_name()

std::string core::scoring::nmr::pre::PRESingleSet::get_dataset_name ( ) const

inline

Getters.

References dataset_name_.

◆ get_field_strength()

Real core::scoring::nmr::pre::PRESingleSet::get_field_strength ( ) const

inline

References field_strength_.

◆ get_number_pre()

Size core::scoring::nmr::pre::PRESingleSet::get_number_pre ( ) const

inline

References number_pre_.

◆ get_pre_rate_type()

PRE_RATE_TYPE core::scoring::nmr::pre::PRESingleSet::get_pre_rate_type ( ) const

inline

References rate_type_.

◆ get_pre_single_vec()

utility::vector1< PRESingle > const& core::scoring::nmr::pre::PRESingleSet::get_pre_single_vec ( ) const

inline

References pre_single_vec_.

◆ get_scaling_factor()

Real core::scoring::nmr::pre::PRESingleSet::get_scaling_factor ( ) const

inline

References scaling_factor_.

◆ get_single_pre_weighting_scheme()

SINGLE_NMR_VALUE_WEIGHTING core::scoring::nmr::pre::PRESingleSet::get_single_pre_weighting_scheme ( ) const

inline

References single_pre_weighting_scheme_.

◆ get_weight()

Real core::scoring::nmr::pre::PRESingleSet::get_weight ( ) const

inline

References weight_.

◆ init_from_cml()

void core::scoring::nmr::pre::PRESingleSet::init_from_cml ( )

private

References normalized_data_.

Referenced by PRESingleSet().

◆ init_from_filedata()

void core::scoring::nmr::pre::PRESingleSet::init_from_filedata	(	std::string const &	filename,
		pose::Pose const &	pose
	)

private

utility function to initialize PRESingleSet from filedata

References dataset_name_, protocols::abinitio::filename(), core::scoring::nmr::pre::PRESingle::get_protein_spins(), core::conformation::symmetry::is_symmetric(), core::pose::symmetry::is_symmetric(), core::simple_metrics::metrics::mean, normalized_data_, number_pre_, pre_single_vec_, core::io::nmr::read_pre_datafile(), scaling_factor_, core::pose::symmetry::symmetry_info(), and core::scoring::nmr::pre::TR().

Referenced by PRESingleSet().

◆ normalized_data()

bool core::scoring::nmr::pre::PRESingleSet::normalized_data ( ) const

inline

References normalized_data_.

◆ operator=()

PRESingleSet & core::scoring::nmr::pre::PRESingleSet::operator= ( PRESingleSet const & rhs )

assignment operator

References dataset_name_, field_strength_, normalized_data_, number_pre_, pre_single_vec_, rate_type_, scaling_factor_, single_pre_weighting_scheme_, and weight_.

◆ pre_rate_type_to_string()

std::string core::scoring::nmr::pre::PRESingleSet::pre_rate_type_to_string ( ) const

inline

References core::scoring::nmr::R2_PARA, and rate_type_.

◆ register_options()

void core::scoring::nmr::pre::PRESingleSet::register_options ( )

private

register options

Referenced by PRESingleSet().

◆ set_field_strength()

void core::scoring::nmr::pre::PRESingleSet::set_field_strength ( Real field )

inline

References field_strength_.

◆ set_single_pre_weighting_scheme()

void core::scoring::nmr::pre::PRESingleSet::set_single_pre_weighting_scheme ( std::string const & weighting_scheme )

References core::scoring::nmr::convert_string_to_weighting_scheme(), and single_pre_weighting_scheme_.

◆ set_weight()

void core::scoring::nmr::pre::PRESingleSet::set_weight ( Real weight )

inline

References weight_.

◆ show()

void core::scoring::nmr::pre::PRESingleSet::show ( std::ostream & TR ) const

References dataset_name_, field_strength_, number_pre_, pre_single_vec_, core::scoring::nmr::R2_PARA, rate_type_, scaling_factor_, protocols::frag_picker::tracer(), and weight_.

Friends And Related Function Documentation

◆ PREMultiSet

friend class PREMultiSet

friend

Member Data Documentation

◆ dataset_name_

std::string core::scoring::nmr::pre::PRESingleSet::dataset_name_

private

Referenced by get_dataset_name(), init_from_filedata(), operator=(), and show().

◆ field_strength_

Real core::scoring::nmr::pre::PRESingleSet::field_strength_

private

Referenced by calc_omega_I(), get_field_strength(), operator=(), set_field_strength(), and show().

◆ normalized_data_

bool core::scoring::nmr::pre::PRESingleSet::normalized_data_

private

Referenced by init_from_cml(), init_from_filedata(), normalized_data(), and operator=().

◆ number_pre_

Size core::scoring::nmr::pre::PRESingleSet::number_pre_

private

Referenced by get_number_pre(), init_from_filedata(), operator=(), and show().

◆ pre_single_vec_

utility::vector1<PRESingle> core::scoring::nmr::pre::PRESingleSet::pre_single_vec_

private

Referenced by calc_gamma_I(), get_pre_single_vec(), init_from_filedata(), operator=(), and show().

◆ rate_type_

PRE_RATE_TYPE core::scoring::nmr::pre::PRESingleSet::rate_type_

private

Referenced by get_pre_rate_type(), operator=(), pre_rate_type_to_string(), PRESingleSet(), and show().

◆ scaling_factor_

Real core::scoring::nmr::pre::PRESingleSet::scaling_factor_

private

Referenced by get_scaling_factor(), init_from_filedata(), operator=(), and show().

◆ single_pre_weighting_scheme_

SINGLE_NMR_VALUE_WEIGHTING core::scoring::nmr::pre::PRESingleSet::single_pre_weighting_scheme_

private

Referenced by get_single_pre_weighting_scheme(), operator=(), PRESingleSet(), and set_single_pre_weighting_scheme().

◆ weight_

Real core::scoring::nmr::pre::PRESingleSet::weight_

private

Referenced by get_weight(), operator=(), set_weight(), and show().

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

src/core/scoring/nmr/pre/PRESingleSet.hh
src/core/scoring/nmr/pre/PRESingleSet.cc

Public Member Functions

Private Member Functions

Private Attributes

Friends

Constructor & Destructor Documentation

◆ PRESingleSet() [1/4]

◆ PRESingleSet() [2/4]

◆ PRESingleSet() [3/4]

◆ ~PRESingleSet()

◆ PRESingleSet() [4/4]

Member Function Documentation

◆ calc_gamma_I()

◆ calc_omega_I()

◆ get_dataset_name()

◆ get_field_strength()

◆ get_number_pre()

◆ get_pre_rate_type()

◆ get_pre_single_vec()

◆ get_scaling_factor()

◆ get_single_pre_weighting_scheme()

◆ get_weight()

◆ init_from_cml()

◆ init_from_filedata()

◆ normalized_data()

◆ operator=()

◆ pre_rate_type_to_string()

◆ register_options()

◆ set_field_strength()

◆ set_single_pre_weighting_scheme()

◆ set_weight()

◆ show()

Friends And Related Function Documentation

◆ PREMultiSet

Member Data Documentation

◆ dataset_name_

◆ field_strength_

◆ normalized_data_

◆ number_pre_

◆ pre_single_vec_

◆ rate_type_

◆ scaling_factor_

◆ single_pre_weighting_scheme_

◆ weight_