Rosetta 3.5
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Member Functions | Private Member Functions | Private Attributes | Friends | List of all members
protocols::scoring::methods::pcs::PCS_data Class Reference

#include <PseudocontactShiftData.hh>

Inheritance diagram for protocols::scoring::methods::pcs::PCS_data:
Inheritance graph
[legend]
Collaboration diagram for protocols::scoring::methods::pcs::PCS_data:
Collaboration graph
[legend]

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
 

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)
 

Detailed Description

Definition at line 157 of file PseudocontactShiftData.hh.

Constructor & Destructor Documentation

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

Definition at line 142 of file PseudocontactShiftData.cc.

Referenced by clone().

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

Definition at line 146 of file PseudocontactShiftData.cc.

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

Definition at line 569 of file PseudocontactShiftData.cc.

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 
)

Definition at line 621 of file PseudocontactShiftData.cc.

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 const &  other)

Definition at line 165 of file PseudocontactShiftData.cc.

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

Definition at line 179 of file PseudocontactShiftData.cc.

References PCS_data().

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

Definition at line 692 of file PseudocontactShiftData.cc.

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

Definition at line 276 of file PseudocontactShiftData.cc.

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 ( )

Definition at line 271 of file PseudocontactShiftData.cc.

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

Definition at line 281 of file PseudocontactShiftData.cc.

References PCS_data_per_lanthanides_all_.

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

Definition at line 697 of file PseudocontactShiftData.cc.

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

Definition at line 702 of file PseudocontactShiftData.cc.

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

Definition at line 707 of file PseudocontactShiftData.cc.

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)

Definition at line 150 of file PseudocontactShiftData.cc.

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

Definition at line 286 of file PseudocontactShiftData.cc.

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 
)

Definition at line 294 of file PseudocontactShiftData.cc.

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)

Definition at line 312 of file PseudocontactShiftData.cc.

References core::io::serialization::at(), core::conformation::Residue::atom(), core::conformation::Residue::has(), PCS_data_line_all_spin_, core::pose::Pose::residue(), core::pose::Pose::total_residue(), 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)

Definition at line 371 of file PseudocontactShiftData.cc.

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

Definition at line 712 of file PseudocontactShiftData.cc.

Member Data Documentation

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

Definition at line 163 of file PseudocontactShiftData.hh.

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

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

Definition at line 159 of file PseudocontactShiftData.hh.

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

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

Definition at line 160 of file PseudocontactShiftData.hh.

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

Definition at line 161 of file PseudocontactShiftData.hh.

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

Definition at line 162 of file PseudocontactShiftData.hh.

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

Definition at line 164 of file PseudocontactShiftData.hh.

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

Definition at line 165 of file PseudocontactShiftData.hh.

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

Definition at line 166 of file PseudocontactShiftData.hh.

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

The documentation for this class was generated from the following files:
Generated on Sat Jun 1 2013 12:50:59 for Rosetta 3.5 by   doxygen 1.8.4