protocols::scoring::methods::pcsTs1::PCS_data_Ts1 Class Reference

#include <PseudocontactShiftData.hh>

Inheritance diagram for protocols::scoring::methods::pcsTs1::PCS_data_Ts1:

Public Member Functions
	PCS_data_Ts1 ()=delete
	PCS_data_Ts1 (PCS_data_input_Ts1 &P_d_i)
	PCS_data_Ts1 (PCS_data_input_Ts1 &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_Ts1 &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_Ts1 > &	get_pcs_data_per_lanthanides_all ()
const utility::vector1< PCS_line_data_Ts1 > &	get_PCS_data_line_all_spin () const
const utility::vector1< PCS_data_per_lanthanides_Ts1 > &	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_Ts1 >	PCS_data_line_all_spin_
utility::vector1< PCS_data_per_lanthanides_Ts1 >	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_Ts1 &P_d)

Constructor & Destructor Documentation

PCS_data_Ts1() [1/3]

protocols::scoring::methods::pcsTs1::PCS_data_Ts1::PCS_data_Ts1 ( )

delete

PCS_data_Ts1() [2/3]

protocols::scoring::methods::pcsTs1::PCS_data_Ts1::PCS_data_Ts1

(

PCS_data_input_Ts1 &

P_d_i

)

References protocols::abinitio::filename(), protocols::scoring::methods::pcsTs1::PCS_data_input_Ts1::get_PCS_data_input_reference(), protocols::scoring::methods::pcsTs1::PCS_file_data_Ts1::get_PCS_data_line_all_reference(), protocols::scoring::methods::pcsTs1::PCS_file_data_Ts1::get_weight(), protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::PCS_data_per_lanthanides_Ts1(), protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::set_A_index(), and protocols::scoring::methods::pcsTs1::TR_pcs_d_Ts1().

PCS_data_Ts1() [3/3]

protocols::scoring::methods::pcsTs1::PCS_data_Ts1::PCS_data_Ts1	(	PCS_data_input_Ts1 &	P_d_i,
		utility::vector1< bool > const	exclude_residues
	)

References protocols::abinitio::filename(), protocols::scoring::methods::pcsTs1::PCS_data_input_Ts1::get_PCS_data_input_reference(), protocols::scoring::methods::pcsTs1::PCS_file_data_Ts1::get_PCS_data_line_all_reference(), protocols::scoring::methods::pcsTs1::PCS_file_data_Ts1::get_weight(), protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::PCS_data_per_lanthanides_Ts1(), protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::set_A_index(), and protocols::scoring::methods::pcsTs1::TR_pcs_d_Ts1().

Member Function Documentation

clone()

basic::datacache::CacheableDataOP protocols::scoring::methods::pcsTs1::PCS_data_Ts1::clone ( ) const

override

get_n_lanthanides()

core::Size protocols::scoring::methods::pcsTs1::PCS_data_Ts1::get_n_lanthanides

(

)

const

Referenced by protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::calculate_pcs_score(), protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::calculate_scores_and_tensors_from_pose_and_PCS_data(), protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::dfunc(), protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::dump_PCS_info(), protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::minimize_tensors_from_PCS_data(), protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::operator()(), and protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::show_additional_info().

get_PCS_data_line_all_spin()

const utility::vector1< PCS_line_data_Ts1 > & protocols::scoring::methods::pcsTs1::PCS_data_Ts1::get_PCS_data_line_all_spin

(

)

const

References PCS_data_line_all_spin_.

Referenced by protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::dump_PCS_info(), and protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::show_additional_info().

get_pcs_data_per_lanthanides_all() [1/2]

utility::vector1< PCS_data_per_lanthanides_Ts1 > & protocols::scoring::methods::pcsTs1::PCS_data_Ts1::get_pcs_data_per_lanthanides_all

(

)

References PCS_data_per_lanthanides_all_.

Referenced by protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::calculate_pcs_score(), protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::calculate_scores_and_tensors_from_pose_and_PCS_data(), protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::dfunc(), protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::dump_PCS_info(), protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::operator()(), and protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::show_additional_info().

get_pcs_data_per_lanthanides_all() [2/2]

const utility::vector1< PCS_data_per_lanthanides_Ts1 > & protocols::scoring::methods::pcsTs1::PCS_data_Ts1::get_pcs_data_per_lanthanides_all

(

)

const

References PCS_data_per_lanthanides_all_.

get_X_all()

const utility::vector1< core::Real > & protocols::scoring::methods::pcsTs1::PCS_data_Ts1::get_X_all

(

)

const

Referenced by protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::dfunc(), protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::dump_PCS_info(), protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::operator()(), and protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::show_additional_info().

get_Y_all()

const utility::vector1< core::Real > & protocols::scoring::methods::pcsTs1::PCS_data_Ts1::get_Y_all

(

)

const

Referenced by protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::dfunc(), protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::dump_PCS_info(), protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::operator()(), and protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::show_additional_info().

get_Z_all()

const utility::vector1< core::Real > & protocols::scoring::methods::pcsTs1::PCS_data_Ts1::get_Z_all

(

)

const

Referenced by protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::dfunc(), protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::dump_PCS_info(), protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::operator()(), and protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::show_additional_info().

update_matrix_A()

void protocols::scoring::methods::pcsTs1::PCS_data_Ts1::update_matrix_A ( )

private

References A_all_, and PCS_data_per_lanthanides_all_.

Referenced by update_matrix_A_all().

update_matrix_A_all()

void protocols::scoring::methods::pcsTs1::PCS_data_Ts1::update_matrix_A_all	(	core::Real const	X,
		core::Real const	Y,
		core::Real const	Z
	)

References A_all_, protocols::scoring::methods::pcsTs1::fill_A_line(), n_pcs_spin_, update_matrix_A(), protocols::comparative_modeling::features::X, X_all_, core::chemical::element::Y, Y_all_, and Z_all_.

Referenced by protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::calculate_scores_and_tensors_from_pose_and_PCS_data().

update_X_Y_Z_all()

void protocols::scoring::methods::pcsTs1::PCS_data_Ts1::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::pcsTs1::PCS_Energy_Ts1::calculate_scores_and_tensors_from_pose_and_PCS_data().

where_is_line()

core::Size protocols::scoring::methods::pcsTs1::PCS_data_Ts1::where_is_line

(

PCS_line_data_Ts1 &

P_l_d

)

References protocols::scoring::methods::pcsTs1::PCS_line_data_Ts1::atom_name(), PCS_data_line_all_spin_, and protocols::scoring::methods::pcsTs1::PCS_line_data_Ts1::residue_num().

Friends And Related Function Documentation

operator<<

std::ostream& operator<< ( std::ostream &  out, const PCS_data_Ts1 &  P_d  )

friend

Member Data Documentation

A_all_

utility::vector1< utility::vector1<core::Real> > protocols::scoring::methods::pcsTs1::PCS_data_Ts1::A_all_

private

Referenced by update_matrix_A(), and update_matrix_A_all().

n_lanthanides_

core::Size protocols::scoring::methods::pcsTs1::PCS_data_Ts1::n_lanthanides_

private

n_pcs_spin_

core::Size protocols::scoring::methods::pcsTs1::PCS_data_Ts1::n_pcs_spin_

private

Referenced by update_matrix_A_all().

PCS_data_line_all_spin_

utility::vector1<PCS_line_data_Ts1> protocols::scoring::methods::pcsTs1::PCS_data_Ts1::PCS_data_line_all_spin_

private

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

PCS_data_per_lanthanides_all_

utility::vector1<PCS_data_per_lanthanides_Ts1> protocols::scoring::methods::pcsTs1::PCS_data_Ts1::PCS_data_per_lanthanides_all_

private

Referenced by get_pcs_data_per_lanthanides_all(), and update_matrix_A().

X_all_

utility::vector1<core::Real> protocols::scoring::methods::pcsTs1::PCS_data_Ts1::X_all_

private

Referenced by update_matrix_A_all(), and update_X_Y_Z_all().

Y_all_

utility::vector1<core::Real> protocols::scoring::methods::pcsTs1::PCS_data_Ts1::Y_all_

private

Referenced by update_matrix_A_all(), and update_X_Y_Z_all().

Z_all_

utility::vector1<core::Real> protocols::scoring::methods::pcsTs1::PCS_data_Ts1::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/pcsTs1/PseudocontactShiftData.hh
• src/protocols/scoring/methods/pcsTs1/PseudocontactShiftData.cc