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RNA_CS_RingCurrent.cc File Reference
#include <core/scoring/rna/chemical_shift/RNA_CS_Util.hh>
#include <core/scoring/rna/chemical_shift/RNA_CS_RingCurrent.hh>
#include <ObjexxFCL/format.hh>
#include <numeric/xyzMatrix.hh>

Namespaces

 core
 A class for defining atom parameters, known as atom_types.
 
 core::scoring
 
 core::scoring::rna
 
 core::scoring::rna::chemical_shift
 

Constant Groups

 core
 A class for defining atom parameters, known as atom_types.
 
 core::scoring
 
 core::scoring::rna
 
 core::scoring::rna::chemical_shift
 

Functions

numeric::xyzVector< core::Realcore::scoring::rna::chemical_shift::ring_pos (conformation::Residue const &rsd, RNA_CS_residue_parameters const &rna_cs_rsd_params, Size const ring_ID)
 
static Real core::scoring::rna::chemical_shift::dellintk_dm (Real const m)
 
static Real core::scoring::rna::chemical_shift::dellinte_dm (Real const m)
 
static Real core::scoring::rna::chemical_shift::ellintk (Real const m)
 
static Real core::scoring::rna::chemical_shift::ellinte (Real const m)
 
void core::scoring::rna::chemical_shift::get_rho_and_z (numeric::xyzVector< core::Real > const &atom_xyz, numeric::xyzVector< core::Real > const &ring_center, numeric::xyzVector< core::Real > const &base_z_axis, Real &rho, Real &z)
 
Real core::scoring::rna::chemical_shift::delta_ring_current_term (Real const rho, Real const z, Real const ring_radius, Real const ring_z_offset)
 
void core::scoring::rna::chemical_shift::get_ring_current_term_derivatives (Real const rho, Real const z, Real const ring_radius, Real const ring_z_offset, Real &dterm_drho, Real &dterm_dz)
 
Real core::scoring::rna::chemical_shift::delta_ring_current (numeric::xyzVector< core::Real > const &atom_xyz, numeric::xyzVector< core::Real > const &molecular_ring_center, numeric::xyzVector< core::Real > const &base_z_axis, RNA_CS_residue_parameters const &source_rsd_CS_params, Size const ring_ID)
 
Real core::scoring::rna::chemical_shift::ring_current_effect (numeric::xyzVector< core::Real > const &atom_xyz, conformation::Residue const &source_rsd, RNA_CS_residue_parameters const &rna_cs_rsd_params)
 The ring_current contribution of source_rsd to the chemical_shift at atom_xyz. More...
 
Real core::scoring::rna::chemical_shift::ring_current_effect_individual_ring (numeric::xyzVector< core::Real > const &atom_xyz, conformation::Residue const &source_rsd, RNA_CS_residue_parameters const &rna_cs_rsd_params, Size const source_ring_ID)
 
numeric::xyzVector< core::Realcore::scoring::rna::chemical_shift::get_ring_current_deriv (numeric::xyzVector< core::Real > const &CS_data_atom_xyz, conformation::Residue const &source_rsd, core::Size const source_ring_ID, RNA_CS_residue_parameters const &source_rsd_CS_params)
 

Detailed Description

Author
Parin Sripakdeevong (sripa.nosp@m.kpa@.nosp@m.stanf.nosp@m.ord..nosp@m.edu)