protocols::scoring::methods::pcs::PCS_data Class Reference

#include <PseudocontactShiftData.hh>

Public Member Functions
	PCS_data ()
	~PCS_data ()
	PCS_data (PCS_data_input &P_d_i)
	PCS_data (PCS_data_input &P_d_i, utility::vector1< bool > const exclude_residues)
	PCS_data (PCS_data const &other)
PCS_data &	operator= (PCS_data const &src)
virtual basic::datacache::CacheableDataOP	clone () const
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
Public Member Functions inherited from basic::datacache::CacheableData
virtual	~CacheableData ()

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

(

)

References utility_exit_with_message.

Referenced by clone().

protocols::scoring::methods::pcs::PCS_data::~PCS_data

(

)

protocols::scoring::methods::pcs::PCS_data::PCS_data

(

PCS_data_input &

P_d_i

)

References 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(), protocols::scoring::methods::pcs::TR_pcs_d, and weight.

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

References 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(), protocols::scoring::methods::pcs::TR_pcs_d, and weight.

protocols::scoring::methods::pcs::PCS_data::PCS_data

(

PCS_data const &

other

)

References A_all_, n_lanthanides_, n_pcs_spin_, PCS_data_line_all_spin_, PCS_data_per_lanthanides_all_, X_all_, Y_all_, and Z_all_.

Member Function Documentation

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

virtual

Implements basic::datacache::CacheableData.

References PCS_data().

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

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().

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(), and protocols::scoring::methods::pcs::TensorsOptimizer::operator()().

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(), and protocols::scoring::methods::pcs::TensorsOptimizer::operator()().

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(), and protocols::scoring::methods::pcs::TensorsOptimizer::operator()().

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(), and protocols::scoring::methods::pcs::TensorsOptimizer::operator()().

PCS_data & protocols::scoring::methods::pcs::PCS_data::operator=

(

PCS_data const &

src

)

References A_all_, n_lanthanides_, n_pcs_spin_, PCS_data_line_all_spin_, PCS_data_per_lanthanides_all_, X_all_, Y_all_, and Z_all_.

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 at(), core::conformation::Residue::atom(), core::conformation::Residue::has(), PCS_data_line_all_spin_, core::pose::Pose::residue(), core::pose::Pose::total_residue(), utility_exit_with_message, numeric::xyzVector< class >::x(), X_all_, core::conformation::Atom::xyz(), numeric::xyzVector< class >::y(), Y_all_, numeric::xyzVector< class >::z(), 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 operator=(), PCS_data(), 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<<(), operator=(), and PCS_data().

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

private

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

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

private

Referenced by operator=(), PCS_data(), 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 operator=(), PCS_data(), 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 operator=(), PCS_data(), update_matrix_A_all(), and update_X_Y_Z_all().

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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