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Public Types | Public Member Functions | Private Member Functions | Private Attributes | List of all members
core::scoring::OmegaTether Class Reference

#include <OmegaTether.hh>

Inheritance diagram for core::scoring::OmegaTether:
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Public Types

typedef pose::Pose Pose
 
typedef chemical::AA AA
 

Public Member Functions

 OmegaTether ()
 
 ~OmegaTether ()
 
Real eval_omega_score_residue (AA const res_aa, Real const omega, Real const phi, Real const psi) const
 
void eval_omega_score_residue (conformation::Residue const &res, Real &energy, Real &denergy_domega, Real &denergy_dphi, Real &denergy_dpsi) const
 
void eval_omega_score_residue (AA const res_aa, Real const omega, Real const phi, Real const psi, Real &energy, Real &denergy_domega, Real &denergy_dphi, Real &denergy_dpsi) const
 
void eval_omega_score_all (Pose &pose, ScoreFunction const &scorefxn) const
 evaluate omega score for each (protein) residue and store that score in the pose.energies() object More...
 

Private Member Functions

void read_omega_tables ()
 load bb-dep omega tables More...
 
void read_table_from_stream (utility::io::izstream &, ObjexxFCL::FArray2D< Real > &, ObjexxFCL::FArray2D< Real > &)
 
void setup_interpolation (ObjexxFCL::FArray2D< Real > &, numeric::interpolation::spline::BicubicSpline &)
 

Private Attributes

bool use_phipsi_dep_
 
utility::vector1
< ObjexxFCL::FArray2D
< core::Real > > 
omega_mus_all_
 
utility::vector1
< ObjexxFCL::FArray2D
< core::Real > > 
omega_sigmas_all_
 
utility::vector1
< numeric::interpolation::spline::BicubicSpline > 
omega_mus_all_splines_
 
utility::vector1
< numeric::interpolation::spline::BicubicSpline > 
omega_sigmas_all_splines_
 

Member Typedef Documentation

Constructor & Destructor Documentation

core::scoring::OmegaTether::OmegaTether ( )
core::scoring::OmegaTether::~OmegaTether ( )
inline

Member Function Documentation

void core::scoring::OmegaTether::eval_omega_score_all ( pose::Pose pose,
ScoreFunction const &  scorefxn 
) const
Real core::scoring::OmegaTether::eval_omega_score_residue ( AA const  res_aa,
Real const  omega,
Real const  phi,
Real const  psi 
) const
void core::scoring::OmegaTether::eval_omega_score_residue ( conformation::Residue const &  res,
Real energy,
Real denergy_domega,
Real denergy_dphi,
Real denergy_dpsi 
) const
void core::scoring::OmegaTether::eval_omega_score_residue ( AA const  res_aa,
Real const  omega,
Real const  phi,
Real const  psi,
Real energy,
Real denergy_domega,
Real denergy_dphi,
Real denergy_dpsi 
) const
void core::scoring::OmegaTether::read_omega_tables ( )
private
void core::scoring::OmegaTether::read_table_from_stream ( utility::io::izstream &  stream,
ObjexxFCL::FArray2D< Real > &  mus,
ObjexxFCL::FArray2D< Real > &  sigmas 
)
private
void core::scoring::OmegaTether::setup_interpolation ( ObjexxFCL::FArray2D< Real > &  x,
numeric::interpolation::spline::BicubicSpline &  sx 
)
private

Referenced by read_omega_tables().

Member Data Documentation

utility::vector1< ObjexxFCL::FArray2D< core::Real > > core::scoring::OmegaTether::omega_mus_all_
private

Referenced by read_omega_tables().

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::OmegaTether::omega_mus_all_splines_
private
utility::vector1< ObjexxFCL::FArray2D< core::Real > > core::scoring::OmegaTether::omega_sigmas_all_
private

Referenced by read_omega_tables().

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::OmegaTether::omega_sigmas_all_splines_
private
bool core::scoring::OmegaTether::use_phipsi_dep_
private

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