core::scoring::rna::chemical_shift::RNA_CS_residue_parameters Class Reference

#include <RNA_CS_Parameters.hh>

Inheritance diagram for core::scoring::rna::chemical_shift::RNA_CS_residue_parameters:

Collaboration diagram for core::scoring::rna::chemical_shift::RNA_CS_residue_parameters:

Public Member Functions
	RNA_CS_residue_parameters (chemical::AA const &res_aa)
	~RNA_CS_residue_parameters ()
std::string const	base_name () const
Size	num_rings () const
Real	ring_intensity (Size const ring_ID) const
Real	ring_radius (Size const ring_ID) const
Real	ring_height (Size const ring_ID) const
Size	get_atomnames_size () const
std::string const	get_atomname (Size const count) const
Real	atom_data (Size const atom, atomitem const item) const
Real	ring_current_coeff () const
Real	magentic_anisotropy_r_coeff () const
Real	magentic_anisotropy_q_coeff () const
chemical::AA	aa () const

Private Attributes
chemical::AA const	res_aa_
Size const	maxatoms_
core::Real const	RCCO_
core::Real const	MACQ_
core::Real const	MACR_
std::string	BASE_
core::Size	num_rings_
utility::vector1< core::Real >	ring_intensity_
utility::vector1< core::Real >	ring_radius_
utility::vector1< core::Real >	ring_height_
utility::vector1< std::string >	atomnames_
utility::vector1 < utility::vector1< core::Real > >	realatomdata_

Detailed Description

Definition at line 78 of file RNA_CS_Parameters.hh.

Constructor & Destructor Documentation

core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::RNA_CS_residue_parameters

(

chemical::AA const &

res_aa)

Definition at line 31 of file RNA_CS_Parameters.cc.

References atomnames_, BASE_, core::scoring::rna::chemical_shift::csca, core::scoring::rna::chemical_shift::last_atomdesc, core::scoring::rna::chemical_shift::maca, core::scoring::rna::chemical_shift::maqw, core::scoring::rna::chemical_shift::maqx, core::scoring::rna::chemical_shift::maqy, core::scoring::rna::chemical_shift::maqz, core::scoring::rna::chemical_shift::marx, core::scoring::rna::chemical_shift::mary, core::scoring::rna::chemical_shift::marz, maxatoms_, core::chemical::na_rad, core::chemical::na_rcy, core::chemical::na_rgu, core::chemical::na_ura, num_rings_, core::scoring::rna::chemical_shift::oshi, core::scoring::rna::chemical_shift::rcl1, core::scoring::rna::chemical_shift::rcl2, realatomdata_, res_aa_, ring_height_, ring_intensity_, ring_radius_, core::scoring::rna::chemical_shift::suga, core::scoring::rna::chemical_shift::xdir, and core::scoring::rna::chemical_shift::ydir.

core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::~RNA_CS_residue_parameters

(

)

Definition at line 519 of file RNA_CS_Parameters.cc.

Member Function Documentation

chemical::AA core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::aa

(

)

const

Definition at line 630 of file RNA_CS_Parameters.cc.

References res_aa_.

Referenced by core::scoring::rna::chemical_shift::get_ring_current_deriv(), core::scoring::rna::chemical_shift::get_rna_base_coordinate_system_from_CS_params(), core::scoring::rna::chemical_shift::magnetic_anisotropy_effect(), core::scoring::rna::chemical_shift::ring_current_effect(), core::scoring::rna::chemical_shift::ring_current_effect_individual_ring(), and core::scoring::rna::chemical_shift::ring_pos().

Real core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::atom_data	(	Size const	atom,
		atomitem const	item
	)		const

Definition at line 590 of file RNA_CS_Parameters.cc.

References atomnames_, core::scoring::rna::chemical_shift::last_atomdesc, and realatomdata_.

Referenced by core::scoring::rna::chemical_shift::delta_magnetic_anisotropy(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value(), core::scoring::rna::chemical_shift::get_delta_magnetic_anisotropy_deriv(), 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(), core::scoring::rna::chemical_shift::get_rna_base_coordinate_system_from_CS_params(), core::scoring::rna::chemical_shift::magnetic_anisotropy_effect(), and core::scoring::rna::chemical_shift::ring_pos().

std::string const core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::base_name

(

)

const

Definition at line 523 of file RNA_CS_Parameters.cc.

References BASE_.

Referenced by core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_calc_chem_shift_value().

std::string const core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::get_atomname

(

Size const

count)

const

Definition at line 580 of file RNA_CS_Parameters.cc.

References atomnames_.

Referenced by 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_base(), core::scoring::rna::chemical_shift::get_rna_base_coordinate_system_from_CS_params(), core::scoring::rna::chemical_shift::magnetic_anisotropy_effect(), and core::scoring::rna::chemical_shift::ring_pos().

Size core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::get_atomnames_size

(

)

const

Definition at line 572 of file RNA_CS_Parameters.cc.

References atomnames_.

Referenced by 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_base(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_realatomdata_index(), core::scoring::rna::chemical_shift::get_rna_base_coordinate_system_from_CS_params(), core::scoring::rna::chemical_shift::magnetic_anisotropy_effect(), and core::scoring::rna::chemical_shift::ring_pos().

Real core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::magentic_anisotropy_q_coeff

(

)

const

Definition at line 623 of file RNA_CS_Parameters.cc.

References MACQ_.

Referenced by core::scoring::rna::chemical_shift::delta_magnetic_anisotropy(), and core::scoring::rna::chemical_shift::get_delta_magnetic_anisotropy_deriv().

Real core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::magentic_anisotropy_r_coeff

(

)

const

Definition at line 615 of file RNA_CS_Parameters.cc.

References MACR_.

Referenced by core::scoring::rna::chemical_shift::delta_magnetic_anisotropy(), and core::scoring::rna::chemical_shift::get_delta_magnetic_anisotropy_deriv().

Size core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::num_rings

(

)

const

Definition at line 529 of file RNA_CS_Parameters.cc.

References num_rings_.

Referenced by core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_deriv_for_chemical_shift_data_atom(), core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential::get_ring_current_deriv_for_src_base(), and core::scoring::rna::chemical_shift::ring_current_effect().

Real core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::ring_current_coeff

(

)

const

Definition at line 607 of file RNA_CS_Parameters.cc.

References RCCO_.

Referenced by core::scoring::rna::chemical_shift::delta_ring_current(), and core::scoring::rna::chemical_shift::get_ring_current_deriv().

Real core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::ring_height

(

Size const

ring_ID)

const

Definition at line 560 of file RNA_CS_Parameters.cc.

References num_rings_, and ring_height_.

Referenced by core::scoring::rna::chemical_shift::delta_ring_current(), and core::scoring::rna::chemical_shift::get_ring_current_deriv().

Real core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::ring_intensity

(

Size const

ring_ID)

const

Definition at line 535 of file RNA_CS_Parameters.cc.

References num_rings_, and ring_intensity_.

Referenced by core::scoring::rna::chemical_shift::delta_ring_current(), and core::scoring::rna::chemical_shift::get_ring_current_deriv().

Real core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::ring_radius

(

Size const

ring_ID)

const

Definition at line 548 of file RNA_CS_Parameters.cc.

References num_rings_, and ring_radius_.

Referenced by core::scoring::rna::chemical_shift::delta_ring_current(), and core::scoring::rna::chemical_shift::get_ring_current_deriv().

Member Data Documentation

utility::vector1< std::string > core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::atomnames_

private

Definition at line 132 of file RNA_CS_Parameters.hh.

Referenced by atom_data(), get_atomname(), get_atomnames_size(), and RNA_CS_residue_parameters().

std::string core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::BASE_

private

Definition at line 124 of file RNA_CS_Parameters.hh.

Referenced by base_name(), and RNA_CS_residue_parameters().

core::Real const core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::MACQ_

private

Definition at line 121 of file RNA_CS_Parameters.hh.

Referenced by magentic_anisotropy_q_coeff().

core::Real const core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::MACR_

private

Definition at line 122 of file RNA_CS_Parameters.hh.

Referenced by magentic_anisotropy_r_coeff().

Size const core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::maxatoms_

private

Definition at line 119 of file RNA_CS_Parameters.hh.

Referenced by RNA_CS_residue_parameters().

core::Size core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::num_rings_

private

Definition at line 125 of file RNA_CS_Parameters.hh.

Referenced by num_rings(), ring_height(), ring_intensity(), ring_radius(), and RNA_CS_residue_parameters().

core::Real const core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::RCCO_

private

Definition at line 120 of file RNA_CS_Parameters.hh.

Referenced by ring_current_coeff().

utility::vector1< utility::vector1< core::Real > > core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::realatomdata_

private

Definition at line 134 of file RNA_CS_Parameters.hh.

Referenced by atom_data(), and RNA_CS_residue_parameters().

chemical::AA const core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::res_aa_

private

Definition at line 118 of file RNA_CS_Parameters.hh.

Referenced by aa(), and RNA_CS_residue_parameters().

utility::vector1< core::Real > core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::ring_height_

private

Definition at line 130 of file RNA_CS_Parameters.hh.

Referenced by ring_height(), and RNA_CS_residue_parameters().

utility::vector1< core::Real > core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::ring_intensity_

private

Definition at line 128 of file RNA_CS_Parameters.hh.

Referenced by ring_intensity(), and RNA_CS_residue_parameters().

utility::vector1< core::Real > core::scoring::rna::chemical_shift::RNA_CS_residue_parameters::ring_radius_

private

Definition at line 129 of file RNA_CS_Parameters.hh.

Referenced by ring_radius(), and RNA_CS_residue_parameters().

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The documentation for this class was generated from the following files:

• src/core/scoring/rna/chemical_shift/RNA_CS_Parameters.hh
• src/core/scoring/rna/chemical_shift/RNA_CS_Parameters.cc