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core::scoring::FACTSResidueInfo Class Reference

#include <FACTSResidue.hh>

Inheritance diagram for core::scoring::FACTSResidueInfo:
Inheritance graph
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Public Types

typedef conformation::Residue Residue
 

Public Member Functions

FACTSResidueInfoOP clone () const
 
 FACTSResidueInfo ()
 
 FACTSResidueInfo (Residue const &rsd, FACTSRsdTypeInfoCOP restypeinfo, bool const is_rotamer=false)
 
FACTSRsdTypeInfoCOP restypeinfo () const
 
void initialize (Residue const &rsd, FACTSRsdTypeInfoCOP restypeinfo, bool const is_rotamer=false)
 
void refresh_energy_cache (Size const nres)
 
void store_xyz (Residue const &rsd)
 
void set_changed (bool const value)
 
bool changed () const
 
void set_enumeration_shell (bool const value)
 
bool enumeration_shell () const
 
Size natoms () const
 
Real Ai (Size const atm) const
 
Real Bi (Size const atm) const
 
Real Ci (Size const atm) const
 
Real Di (Size const atm) const
 
Real Ei (Size const atm) const
 
utility::vector1< Real > const & Ai () const
 
utility::vector1< Vector > const & nmtr () const
 
utility::vector1< Real > const & dnmtr () const
 
Real esolvE (Size const atm) const
 
Vector nmtr (Size const atm) const
 
Real dnmtr (Size const atm) const
 
Real sasa (Size const atm) const
 
Real BR (Size const atm) const
 
Real E_elec (Size const res) const
 
Real E_solv (Size const res) const
 
Real E_solv_self (Size const res) const
 
Real E_solv_pair (Size const res) const
 
Real dG_dCi (Size const atm) const
 
Real dSA_dDi (Size const atm) const
 
Real dsolv_dBR (Size const atm) const
 
Real dB_dBnmtr (Size const atm) const
 
Real dB_dBdnmtr (Size const atm) const
 
Real dBR_dG (Size const atm) const
 
Vector elecF2 (Size const atm) const
 
Vector solvF2d (Size const atm) const
 
Vector solvF2BR (Size const atm) const
 
Vector sasaF2 (Size const atm) const
 
utility::vector1< Vector > const & xyz () const
 
bool flag_for_calculation (Size const atm) const
 

Public Attributes

Size natoms_
 
utility::vector1< RealesolvE_
 
utility::vector1< Realsasa_
 
utility::vector1< RealAi_
 
utility::vector1< RealBi_
 
utility::vector1< RealCi_
 
utility::vector1< RealDi_
 
utility::vector1< RealEi_
 
utility::vector1< boolflag_for_calculation_
 
utility::vector1< Vectornmtr_
 
utility::vector1< Realdnmtr_
 
utility::vector1< RealBR_
 
utility::vector1< RealE_elec_
 
utility::vector1< RealE_solv_
 
utility::vector1< RealE_solv_self_
 
utility::vector1< RealE_solv_pair_
 
utility::vector1< Vectorxyz_
 
bool changed_
 
bool enumeration_shell_
 
utility::vector1< RealdG_dCi_
 
utility::vector1< RealdSA_dDi_
 
utility::vector1< Realdsolv_dBR_
 
utility::vector1< RealdB_dBnmtr_
 
utility::vector1< RealdB_dBdnmtr_
 
utility::vector1< RealdBR_dG_
 
utility::vector1< VectorelecF2_
 
utility::vector1< VectorsolvF2d_
 
utility::vector1< VectorsolvF2BR_
 
utility::vector1< VectorsasaF2_
 

Private Attributes

FACTSRsdTypeInfoCOP restypeinfo_
 

Member Typedef Documentation

Constructor & Destructor Documentation

core::scoring::FACTSResidueInfo::FACTSResidueInfo ( )
inline
core::scoring::FACTSResidueInfo::FACTSResidueInfo ( Residue const &  rsd,
FACTSRsdTypeInfoCOP  restypeinfo,
bool const  is_rotamer = false 
)
inline

References initialize().

Member Function Documentation

Real core::scoring::FACTSResidueInfo::Ai ( Size const  atm) const
inline
utility::vector1< Real > const& core::scoring::FACTSResidueInfo::Ai ( ) const
inline

References Ai_.

Real core::scoring::FACTSResidueInfo::Bi ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::BR ( Size const  atm) const
inline
bool core::scoring::FACTSResidueInfo::changed ( ) const
inline
Real core::scoring::FACTSResidueInfo::Ci ( Size const  atm) const
inline
FACTSResidueInfoOP core::scoring::FACTSResidueInfo::clone ( ) const
inline
Real core::scoring::FACTSResidueInfo::dB_dBdnmtr ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::dB_dBnmtr ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::dBR_dG ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::dG_dCi ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::Di ( Size const  atm) const
inline
utility::vector1< Real > const& core::scoring::FACTSResidueInfo::dnmtr ( ) const
inline
Real core::scoring::FACTSResidueInfo::dnmtr ( Size const  atm) const
inline

References dnmtr_.

Real core::scoring::FACTSResidueInfo::dSA_dDi ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::dsolv_dBR ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::E_elec ( Size const  res) const
inline
Real core::scoring::FACTSResidueInfo::E_solv ( Size const  res) const
inline

References E_solv_.

Real core::scoring::FACTSResidueInfo::E_solv_pair ( Size const  res) const
inline
Real core::scoring::FACTSResidueInfo::E_solv_self ( Size const  res) const
inline
Real core::scoring::FACTSResidueInfo::Ei ( Size const  atm) const
inline

References Ei_.

Vector core::scoring::FACTSResidueInfo::elecF2 ( Size const  atm) const
inline
bool core::scoring::FACTSResidueInfo::enumeration_shell ( ) const
inline
Real core::scoring::FACTSResidueInfo::esolvE ( Size const  atm) const
inline
bool core::scoring::FACTSResidueInfo::flag_for_calculation ( Size const  atm) const
inline

References flag_for_calculation_.

void core::scoring::FACTSResidueInfo::initialize ( conformation::Residue const &  rsd,
FACTSRsdTypeInfoCOP  restypeinfo,
bool const  is_rotamer = false 
)
Size core::scoring::FACTSResidueInfo::natoms ( ) const
inline

References natoms_.

utility::vector1< Vector > const& core::scoring::FACTSResidueInfo::nmtr ( ) const
inline
Vector core::scoring::FACTSResidueInfo::nmtr ( Size const  atm) const
inline

References nmtr_.

void core::scoring::FACTSResidueInfo::refresh_energy_cache ( Size const  nres)
FACTSRsdTypeInfoCOP core::scoring::FACTSResidueInfo::restypeinfo ( ) const
inline
Real core::scoring::FACTSResidueInfo::sasa ( Size const  atm) const
inline
Vector core::scoring::FACTSResidueInfo::sasaF2 ( Size const  atm) const
inline
void core::scoring::FACTSResidueInfo::set_changed ( bool const  value)
inline

References changed_.

void core::scoring::FACTSResidueInfo::set_enumeration_shell ( bool const  value)
inline
Vector core::scoring::FACTSResidueInfo::solvF2BR ( Size const  atm) const
inline

References solvF2BR_.

Vector core::scoring::FACTSResidueInfo::solvF2d ( Size const  atm) const
inline

References solvF2d_.

void core::scoring::FACTSResidueInfo::store_xyz ( Residue const &  rsd)
utility::vector1<Vector> const& core::scoring::FACTSResidueInfo::xyz ( ) const
inline

Member Data Documentation

utility::vector1<Real> core::scoring::FACTSResidueInfo::Ai_
utility::vector1<Real> core::scoring::FACTSResidueInfo::Bi_
utility::vector1<Real> core::scoring::FACTSResidueInfo::BR_
bool core::scoring::FACTSResidueInfo::changed_

Referenced by changed(), and set_changed().

utility::vector1<Real> core::scoring::FACTSResidueInfo::Ci_
utility::vector1<Real> core::scoring::FACTSResidueInfo::dB_dBdnmtr_

Referenced by dB_dBdnmtr().

utility::vector1<Real> core::scoring::FACTSResidueInfo::dB_dBnmtr_

Referenced by dB_dBnmtr().

utility::vector1<Real> core::scoring::FACTSResidueInfo::dBR_dG_

Referenced by dBR_dG().

utility::vector1<Real> core::scoring::FACTSResidueInfo::dG_dCi_
utility::vector1<Real> core::scoring::FACTSResidueInfo::Di_
utility::vector1<Real> core::scoring::FACTSResidueInfo::dnmtr_
utility::vector1<Real> core::scoring::FACTSResidueInfo::dSA_dDi_
utility::vector1<Real> core::scoring::FACTSResidueInfo::dsolv_dBR_
utility::vector1<Real> core::scoring::FACTSResidueInfo::E_elec_
utility::vector1<Real> core::scoring::FACTSResidueInfo::E_solv_
utility::vector1<Real> core::scoring::FACTSResidueInfo::E_solv_pair_
utility::vector1<Real> core::scoring::FACTSResidueInfo::E_solv_self_
utility::vector1<Real> core::scoring::FACTSResidueInfo::Ei_

Referenced by Ei().

utility::vector1<Vector> core::scoring::FACTSResidueInfo::elecF2_
bool core::scoring::FACTSResidueInfo::enumeration_shell_
utility::vector1<Real> core::scoring::FACTSResidueInfo::esolvE_
utility::vector1<bool> core::scoring::FACTSResidueInfo::flag_for_calculation_

Referenced by flag_for_calculation().

Size core::scoring::FACTSResidueInfo::natoms_

Referenced by natoms().

utility::vector1<Vector> core::scoring::FACTSResidueInfo::nmtr_
FACTSRsdTypeInfoCOP core::scoring::FACTSResidueInfo::restypeinfo_
private

Referenced by restypeinfo().

utility::vector1<Real> core::scoring::FACTSResidueInfo::sasa_
utility::vector1<Vector> core::scoring::FACTSResidueInfo::sasaF2_
utility::vector1<Vector> core::scoring::FACTSResidueInfo::solvF2BR_
utility::vector1<Vector> core::scoring::FACTSResidueInfo::solvF2d_
utility::vector1<Vector> core::scoring::FACTSResidueInfo::xyz_

Referenced by xyz().


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