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Public Member Functions | Public Attributes | List of all members
core::scoring::rna::chemical_shift::ChemicalShiftData Class Reference

#include <RNA_ChemicalShiftPotential.hh>

Inheritance diagram for core::scoring::rna::chemical_shift::ChemicalShiftData:
Inheritance graph
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Public Member Functions

 ChemicalShiftData (core::Size const in_seq_num, chemical::AA const in_res_aa, std::string const &in_atom_name, core::Size const in_realatomdata_index, core::Real const in_exp_shift, core::Real const in_ref_shift, std::string const &in_data_line, core::Real const in_accuracy_weight)
 
 ~ChemicalShiftData () override
 

Public Attributes

core::Size seq_num
 
chemical::AA res_aa
 
std::string atom_name
 
core::Size realatomdata_index
 
core::Real exp_shift
 
core::Real ref_shift
 
std::string data_line
 
core::Real accuracy_weight
 

Constructor & Destructor Documentation

core::scoring::rna::chemical_shift::ChemicalShiftData::ChemicalShiftData ( core::Size const  in_seq_num,
chemical::AA const  in_res_aa,
std::string const &  in_atom_name,
core::Size const  in_realatomdata_index,
core::Real const  in_exp_shift,
core::Real const  in_ref_shift,
std::string const &  in_data_line,
core::Real const  in_accuracy_weight 
)
inline
core::scoring::rna::chemical_shift::ChemicalShiftData::~ChemicalShiftData ( )
inlineoverride

Member Data Documentation

core::Real core::scoring::rna::chemical_shift::ChemicalShiftData::accuracy_weight

Referenced by core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_larmord(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_nuchemics(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift_data_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_magnetic_anisotropy_deriv_for_src_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_magnetic_anisotropy_deriv_for_src_base(), and core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_ring_current_deriv_for_src_base().

std::string core::scoring::rna::chemical_shift::ChemicalShiftData::atom_name

Referenced by core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::assert_is_calc_chem_shift_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::atom_has_exp_chemical_shift_data(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::eval_atom_derivative(), core::scoring::rna::chemical_shift::filter_chem_shift_data_list(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_best_exp_to_calc_chem_shift_mapping(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_larmord(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_nuchemics(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift_data_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_magnetic_anisotropy_deriv_for_src_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_magnetic_anisotropy_deriv_for_src_base(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_matching_CS_data_entry(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_ring_current_deriv_for_src_base(), core::scoring::rna::chemical_shift::print_chemical_shift_data(), and core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::update_calc_chem_shift_list().

std::string core::scoring::rna::chemical_shift::ChemicalShiftData::data_line

Referenced by core::scoring::rna::chemical_shift::print_chemical_shift_data().

core::Real core::scoring::rna::chemical_shift::ChemicalShiftData::exp_shift

Referenced by core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_best_exp_to_calc_chem_shift_mapping(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_larmord(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_nuchemics(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift(), and core::scoring::rna::chemical_shift::print_chemical_shift_data().

core::Size core::scoring::rna::chemical_shift::ChemicalShiftData::realatomdata_index

Referenced by core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::assert_is_calc_chem_shift_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_nuchemics(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift_data_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_magnetic_anisotropy_deriv_for_src_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_magnetic_anisotropy_deriv_for_src_base(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_ring_current_deriv_for_src_base(), and core::scoring::rna::chemical_shift::print_chemical_shift_data().

core::Real core::scoring::rna::chemical_shift::ChemicalShiftData::ref_shift

Referenced by core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_larmord(), and core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift().

chemical::AA core::scoring::rna::chemical_shift::ChemicalShiftData::res_aa

Referenced by core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::assert_is_calc_chem_shift_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_larmord(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_nuchemics(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift_data_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_magnetic_anisotropy_deriv_for_src_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_magnetic_anisotropy_deriv_for_src_base(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_ring_current_deriv_for_src_base(), and core::scoring::rna::chemical_shift::print_chemical_shift_data().

core::Size core::scoring::rna::chemical_shift::ChemicalShiftData::seq_num

Referenced by core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::atom_has_exp_chemical_shift_data(), core::scoring::rna::chemical_shift::filter_chem_shift_data_list(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_best_exp_to_calc_chem_shift_mapping(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_larmord(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value_nuchemics(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift_data_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_magnetic_anisotropy_deriv_for_src_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_magnetic_anisotropy_deriv_for_src_base(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_matching_CS_data_entry(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_ring_current_deriv_for_src_base(), and core::scoring::rna::chemical_shift::print_chemical_shift_data().

The documentation for this class was generated from the following file:
Generated on Fri Apr 23 2021 03:44:54 for Rosetta by   doxygen 1.8.7