#include <PseudocontactShiftData.hh>

Inheritance diagram for protocols::scoring::methods::pcs::PCS_data:

Public Member Functions
	PCS_data ()=delete

	PCS_data (PCS_data_input &P_d_i)

	PCS_data (PCS_data_input &P_d_i, utility::vector1< bool > const exclude_residues)

basic::datacache::CacheableDataOP	clone () const override

core::Size	get_n_lanthanides () const

utility::vector1< core::Real > const &	get_X_all () const

utility::vector1< core::Real > const &	get_Y_all () const

utility::vector1< core::Real > const &	get_Z_all () const

core::Size	where_is_line (PCS_line_data &P_l_d)

void	update_X_Y_Z_all (core::pose::Pose const &pose)

void	update_matrix_A_all (core::Real const X, core::Real const Y, core::Real const Z)

utility::vector1 < PCS_data_per_lanthanides > &	get_pcs_data_per_lanthanides_all ()

const utility::vector1 < PCS_line_data > &	get_PCS_data_line_all_spin () const

const utility::vector1 < PCS_data_per_lanthanides > &	get_pcs_data_per_lanthanides_all () const

Private Member Functions
void	update_matrix_A ()

Private Attributes
core::Size	n_lanthanides_

core::Size	n_pcs_spin_

utility::vector1< PCS_line_data >	PCS_data_line_all_spin_

utility::vector1 < PCS_data_per_lanthanides >	PCS_data_per_lanthanides_all_

utility::vector1 < utility::vector1< core::Real > >	A_all_

utility::vector1< core::Real >	X_all_

utility::vector1< core::Real >	Y_all_

utility::vector1< core::Real >	Z_all_

Friends
std::ostream &	operator<< (std::ostream &out, const PCS_data &P_d)

Constructor & Destructor Documentation

protocols::scoring::methods::pcs::PCS_data::PCS_data ( )

delete

protocols::scoring::methods::pcs::PCS_data::PCS_data ( PCS_data_input & P_d_i )

References protocols::abinitio::filename(), protocols::scoring::methods::pcs::PCS_data_input::get_PCS_data_input_reference(), protocols::scoring::methods::pcs::PCS_file_data::get_PCS_data_line_all_reference(), protocols::scoring::methods::pcs::PCS_file_data::get_weight(), protocols::scoring::methods::pcs::PCS_data_per_lanthanides::PCS_data_per_lanthanides(), protocols::scoring::methods::pcs::PCS_data_per_lanthanides::set_A_index(), and protocols::scoring::methods::pcs::TR_pcs_d().

protocols::scoring::methods::pcs::PCS_data::PCS_data	(	PCS_data_input &	P_d_i,
		utility::vector1< bool > const	exclude_residues
	)

References protocols::abinitio::filename(), protocols::scoring::methods::pcs::PCS_data_input::get_PCS_data_input_reference(), protocols::scoring::methods::pcs::PCS_file_data::get_PCS_data_line_all_reference(), protocols::scoring::methods::pcs::PCS_file_data::get_weight(), protocols::scoring::methods::pcs::PCS_data_per_lanthanides::PCS_data_per_lanthanides(), protocols::scoring::methods::pcs::PCS_data_per_lanthanides::set_A_index(), and protocols::scoring::methods::pcs::TR_pcs_d().

Member Function Documentation

basic::datacache::CacheableDataOP protocols::scoring::methods::pcs::PCS_data::clone ( ) const

override

core::Size protocols::scoring::methods::pcs::PCS_data::get_n_lanthanides ( ) const

Referenced by protocols::scoring::methods::pcs::PCS_Energy::calculate_scores_and_tensors_from_pose_and_PCS_data(), protocols::scoring::methods::pcs::TensorsOptimizer::dfunc(), protocols::scoring::methods::pcs::PCS_Energy::dump_PCS_info(), protocols::scoring::methods::pcs::PCS_Energy::minimize_tensors_from_PCS_data(), protocols::scoring::methods::pcs::TensorsOptimizer::operator()(), protocols::scoring::methods::pcs::operator<<(), and protocols::scoring::methods::pcs::PCS_Energy::show_additional_info().

const utility::vector1< PCS_line_data > & protocols::scoring::methods::pcs::PCS_data::get_PCS_data_line_all_spin ( ) const

References PCS_data_line_all_spin_.

Referenced by protocols::scoring::methods::pcs::PCS_Energy::dump_PCS_info(), and protocols::scoring::methods::pcs::PCS_Energy::show_additional_info().

utility::vector1< PCS_data_per_lanthanides > & protocols::scoring::methods::pcs::PCS_data::get_pcs_data_per_lanthanides_all ( )

References PCS_data_per_lanthanides_all_.

Referenced by protocols::scoring::methods::pcs::PCS_Energy::calculate_scores_and_tensors_from_pose_and_PCS_data(), protocols::scoring::methods::pcs::TensorsOptimizer::dfunc(), protocols::scoring::methods::pcs::PCS_Energy::dump_PCS_info(), protocols::scoring::methods::pcs::TensorsOptimizer::operator()(), and protocols::scoring::methods::pcs::PCS_Energy::show_additional_info().

const utility::vector1< PCS_data_per_lanthanides > & protocols::scoring::methods::pcs::PCS_data::get_pcs_data_per_lanthanides_all ( ) const

References PCS_data_per_lanthanides_all_.

const utility::vector1< core::Real > & protocols::scoring::methods::pcs::PCS_data::get_X_all ( ) const

Referenced by protocols::scoring::methods::pcs::TensorsOptimizer::dfunc(), protocols::scoring::methods::pcs::PCS_Energy::dump_PCS_info(), protocols::scoring::methods::pcs::TensorsOptimizer::operator()(), and protocols::scoring::methods::pcs::PCS_Energy::show_additional_info().

const utility::vector1< core::Real > & protocols::scoring::methods::pcs::PCS_data::get_Y_all ( ) const

Referenced by protocols::scoring::methods::pcs::TensorsOptimizer::dfunc(), protocols::scoring::methods::pcs::PCS_Energy::dump_PCS_info(), protocols::scoring::methods::pcs::TensorsOptimizer::operator()(), and protocols::scoring::methods::pcs::PCS_Energy::show_additional_info().

const utility::vector1< core::Real > & protocols::scoring::methods::pcs::PCS_data::get_Z_all ( ) const

Referenced by protocols::scoring::methods::pcs::TensorsOptimizer::dfunc(), protocols::scoring::methods::pcs::PCS_Energy::dump_PCS_info(), protocols::scoring::methods::pcs::TensorsOptimizer::operator()(), and protocols::scoring::methods::pcs::PCS_Energy::show_additional_info().

void protocols::scoring::methods::pcs::PCS_data::update_matrix_A ( )

private

References A_all_, and PCS_data_per_lanthanides_all_.

Referenced by update_matrix_A_all().

void protocols::scoring::methods::pcs::PCS_data::update_matrix_A_all	(	core::Real const	X,
		core::Real const	Y,
		core::Real const	Z
	)

References A_all_, protocols::scoring::methods::pcs::fill_A_line(), n_pcs_spin_, update_matrix_A(), X_all_, Y_all_, and Z_all_.

Referenced by protocols::scoring::methods::pcs::PCS_Energy::calculate_scores_and_tensors_from_pose_and_PCS_data().

void protocols::scoring::methods::pcs::PCS_data::update_X_Y_Z_all ( core::pose::Pose const & pose )

References core::conformation::Residue::atom(), core::conformation::Residue::has(), PCS_data_line_all_spin_, core::pose::Pose::residue(), core::pose::Pose::size(), X_all_, core::conformation::Atom::xyz(), Y_all_, and Z_all_.

Referenced by protocols::scoring::methods::pcs::PCS_Energy::calculate_scores_and_tensors_from_pose_and_PCS_data().

core::Size protocols::scoring::methods::pcs::PCS_data::where_is_line ( PCS_line_data & P_l_d )

References protocols::scoring::methods::pcs::PCS_line_data::atom_name(), PCS_data_line_all_spin_, and protocols::scoring::methods::pcs::PCS_line_data::residue_num().

Friends And Related Function Documentation

std::ostream& operator<<	(	std::ostream &	out,
		const PCS_data &	P_d
	)

friend

Member Data Documentation

utility::vector1< utility::vector1<core::Real> > protocols::scoring::methods::pcs::PCS_data::A_all_

private

Referenced by update_matrix_A(), and update_matrix_A_all().

core::Size protocols::scoring::methods::pcs::PCS_data::n_lanthanides_

private

Referenced by protocols::scoring::methods::pcs::operator<<().

core::Size protocols::scoring::methods::pcs::PCS_data::n_pcs_spin_

private

Referenced by protocols::scoring::methods::pcs::operator<<(), and update_matrix_A_all().

utility::vector1<PCS_line_data> protocols::scoring::methods::pcs::PCS_data::PCS_data_line_all_spin_

private

Referenced by get_PCS_data_line_all_spin(), update_X_Y_Z_all(), and where_is_line().

utility::vector1<PCS_data_per_lanthanides> protocols::scoring::methods::pcs::PCS_data::PCS_data_per_lanthanides_all_

private

Referenced by get_pcs_data_per_lanthanides_all(), protocols::scoring::methods::pcs::operator<<(), and update_matrix_A().

utility::vector1<core::Real> protocols::scoring::methods::pcs::PCS_data::X_all_

private

Referenced by update_matrix_A_all(), and update_X_Y_Z_all().

utility::vector1<core::Real> protocols::scoring::methods::pcs::PCS_data::Y_all_

private

Referenced by update_matrix_A_all(), and update_X_Y_Z_all().

utility::vector1<core::Real> protocols::scoring::methods::pcs::PCS_data::Z_all_

private

Referenced by update_matrix_A_all(), and update_X_Y_Z_all().

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

src/protocols/scoring/methods/pcs/PseudocontactShiftData.hh
src/protocols/scoring/methods/pcs/PseudocontactShiftData.cc

Public Member Functions

Private Member Functions

Private Attributes

Friends

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation

Member Data Documentation