protocols::scoring::methods::pcsTs3::PCS_data_Ts3 Class Reference

#include <PseudocontactShiftData.hh>

Public Member Functions
	PCS_data_Ts3 ()
	~PCS_data_Ts3 ()
	PCS_data_Ts3 (PCS_data_input_Ts3 &P_d_i)
	PCS_data_Ts3 (PCS_data_input_Ts3 &P_d_i, utility::vector1< bool > const exclude_residues)
	PCS_data_Ts3 (PCS_data_Ts3 const &other)
PCS_data_Ts3 &	operator= (PCS_data_Ts3 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_Ts3 &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_Ts3 > &	get_pcs_data_per_lanthanides_all ()
const utility::vector1 < PCS_line_data_Ts3 > &	get_PCS_data_line_all_spin () const
const utility::vector1 < PCS_data_per_lanthanides_Ts3 > &	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_Ts3 >	PCS_data_line_all_spin_
utility::vector1 < PCS_data_per_lanthanides_Ts3 >	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_Ts3 &P_d)

Constructor & Destructor Documentation

protocols::scoring::methods::pcsTs3::PCS_data_Ts3::PCS_data_Ts3

(

)

References utility_exit_with_message.

Referenced by clone().

protocols::scoring::methods::pcsTs3::PCS_data_Ts3::~PCS_data_Ts3

(

)

protocols::scoring::methods::pcsTs3::PCS_data_Ts3::PCS_data_Ts3

(

PCS_data_input_Ts3 &

P_d_i

)

References filename(), protocols::scoring::methods::pcsTs3::PCS_data_input_Ts3::get_PCS_data_input_reference(), protocols::scoring::methods::pcsTs3::PCS_file_data_Ts3::get_PCS_data_line_all_reference(), protocols::scoring::methods::pcsTs3::PCS_file_data_Ts3::get_weight(), protocols::scoring::methods::pcsTs3::PCS_data_per_lanthanides_Ts3::PCS_data_per_lanthanides_Ts3(), protocols::scoring::methods::pcsTs3::PCS_data_per_lanthanides_Ts3::set_A_index(), protocols::scoring::methods::pcsTs3::TR_pcs_d_Ts3, and weight.

protocols::scoring::methods::pcsTs3::PCS_data_Ts3::PCS_data_Ts3	(	PCS_data_input_Ts3 &	P_d_i,
		utility::vector1< bool > const	exclude_residues
	)

References filename(), protocols::scoring::methods::pcsTs3::PCS_data_input_Ts3::get_PCS_data_input_reference(), protocols::scoring::methods::pcsTs3::PCS_file_data_Ts3::get_PCS_data_line_all_reference(), protocols::scoring::methods::pcsTs3::PCS_file_data_Ts3::get_weight(), protocols::scoring::methods::pcsTs3::PCS_data_per_lanthanides_Ts3::PCS_data_per_lanthanides_Ts3(), protocols::scoring::methods::pcsTs3::PCS_data_per_lanthanides_Ts3::set_A_index(), protocols::scoring::methods::pcsTs3::TR_pcs_d_Ts3, and weight.

protocols::scoring::methods::pcsTs3::PCS_data_Ts3::PCS_data_Ts3

(

PCS_data_Ts3 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::pcsTs3::PCS_data_Ts3::clone ( ) const

virtual

Implements basic::datacache::CacheableData.

References PCS_data_Ts3().

core::Size protocols::scoring::methods::pcsTs3::PCS_data_Ts3::get_n_lanthanides

(

)

const

Referenced by protocols::scoring::methods::pcsTs3::PCS_Energy_Ts3::calculate_scores_and_tensors_from_pose_and_PCS_data(), protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::dfunc(), protocols::scoring::methods::pcsTs3::PCS_Energy_Ts3::dump_PCS_info(), protocols::scoring::methods::pcsTs3::PCS_Energy_Ts3::minimize_tensors_from_PCS_data(), protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::operator()(), and protocols::scoring::methods::pcsTs3::operator<<().

const utility::vector1< PCS_line_data_Ts3 > & protocols::scoring::methods::pcsTs3::PCS_data_Ts3::get_PCS_data_line_all_spin

(

)

const

References PCS_data_line_all_spin_.

Referenced by protocols::scoring::methods::pcsTs3::PCS_Energy_Ts3::dump_PCS_info().

utility::vector1< PCS_data_per_lanthanides_Ts3 > & protocols::scoring::methods::pcsTs3::PCS_data_Ts3::get_pcs_data_per_lanthanides_all

(

)

References PCS_data_per_lanthanides_all_.

Referenced by protocols::scoring::methods::pcsTs3::PCS_Energy_Ts3::calculate_scores_and_tensors_from_pose_and_PCS_data(), protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::dfunc(), protocols::scoring::methods::pcsTs3::PCS_Energy_Ts3::dump_PCS_info(), and protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::operator()().

const utility::vector1< PCS_data_per_lanthanides_Ts3 > & protocols::scoring::methods::pcsTs3::PCS_data_Ts3::get_pcs_data_per_lanthanides_all

(

)

const

References PCS_data_per_lanthanides_all_.

const utility::vector1< core::Real > & protocols::scoring::methods::pcsTs3::PCS_data_Ts3::get_X_all

(

)

const

Referenced by protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::dfunc(), protocols::scoring::methods::pcsTs3::PCS_Energy_Ts3::dump_PCS_info(), and protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::operator()().

const utility::vector1< core::Real > & protocols::scoring::methods::pcsTs3::PCS_data_Ts3::get_Y_all

(

)

const

Referenced by protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::dfunc(), protocols::scoring::methods::pcsTs3::PCS_Energy_Ts3::dump_PCS_info(), and protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::operator()().

const utility::vector1< core::Real > & protocols::scoring::methods::pcsTs3::PCS_data_Ts3::get_Z_all

(

)

const

Referenced by protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::dfunc(), protocols::scoring::methods::pcsTs3::PCS_Energy_Ts3::dump_PCS_info(), and protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::operator()().

PCS_data_Ts3 & protocols::scoring::methods::pcsTs3::PCS_data_Ts3::operator=

(

PCS_data_Ts3 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::pcsTs3::PCS_data_Ts3::update_matrix_A ( )

private

References A_all_, and PCS_data_per_lanthanides_all_.

Referenced by update_matrix_A_all().

void protocols::scoring::methods::pcsTs3::PCS_data_Ts3::update_matrix_A_all	(	core::Real const	X,
		core::Real const	Y,
		core::Real const	Z
	)

References A_all_, protocols::scoring::methods::pcsTs3::fill_A_line(), n_pcs_spin_, update_matrix_A(), X_all_, Y_all_, and Z_all_.

Referenced by protocols::scoring::methods::pcsTs3::PCS_Energy_Ts3::calculate_scores_and_tensors_from_pose_and_PCS_data().

void protocols::scoring::methods::pcsTs3::PCS_data_Ts3::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::pcsTs3::PCS_Energy_Ts3::calculate_scores_and_tensors_from_pose_and_PCS_data().

core::Size protocols::scoring::methods::pcsTs3::PCS_data_Ts3::where_is_line

(

PCS_line_data_Ts3 &

P_l_d

)

References protocols::scoring::methods::pcsTs3::PCS_line_data_Ts3::atom_name(), PCS_data_line_all_spin_, and protocols::scoring::methods::pcsTs3::PCS_line_data_Ts3::residue_num().

Friends And Related Function Documentation

std::ostream& operator<< ( std::ostream &  out, const PCS_data_Ts3 &  P_d  )

friend

Member Data Documentation

utility::vector1< utility::vector1<core::Real> > protocols::scoring::methods::pcsTs3::PCS_data_Ts3::A_all_

private

Referenced by operator=(), PCS_data_Ts3(), update_matrix_A(), and update_matrix_A_all().

core::Size protocols::scoring::methods::pcsTs3::PCS_data_Ts3::n_lanthanides_

private

Referenced by protocols::scoring::methods::pcsTs3::operator<<(), operator=(), and PCS_data_Ts3().

core::Size protocols::scoring::methods::pcsTs3::PCS_data_Ts3::n_pcs_spin_

private

Referenced by protocols::scoring::methods::pcsTs3::operator<<(), operator=(), PCS_data_Ts3(), and update_matrix_A_all().

utility::vector1<PCS_line_data_Ts3> protocols::scoring::methods::pcsTs3::PCS_data_Ts3::PCS_data_line_all_spin_

private

Referenced by get_PCS_data_line_all_spin(), operator=(), PCS_data_Ts3(), update_X_Y_Z_all(), and where_is_line().

utility::vector1<PCS_data_per_lanthanides_Ts3> protocols::scoring::methods::pcsTs3::PCS_data_Ts3::PCS_data_per_lanthanides_all_

private

Referenced by get_pcs_data_per_lanthanides_all(), protocols::scoring::methods::pcsTs3::operator<<(), operator=(), PCS_data_Ts3(), and update_matrix_A().

utility::vector1<core::Real> protocols::scoring::methods::pcsTs3::PCS_data_Ts3::X_all_

private

Referenced by operator=(), PCS_data_Ts3(), update_matrix_A_all(), and update_X_Y_Z_all().

utility::vector1<core::Real> protocols::scoring::methods::pcsTs3::PCS_data_Ts3::Y_all_

private

Referenced by operator=(), PCS_data_Ts3(), update_matrix_A_all(), and update_X_Y_Z_all().

utility::vector1<core::Real> protocols::scoring::methods::pcsTs3::PCS_data_Ts3::Z_all_

private

Referenced by operator=(), PCS_data_Ts3(), 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/pcsTs3/PseudocontactShiftData.hh
• src/protocols/scoring/methods/pcsTs3/PseudocontactShiftData.cc