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core::scoring::FACTSResidueInfo Class Reference

#include <FACTSPotential.hh>

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

typedef conformation::Residue Residue
 

Public Member Functions

FACTSResidueInfoOP clone () const
 
 FACTSResidueInfo (Residue const &rsd)
 
void initialize (Residue const &rsd)
 
Size natoms () const
 
Real q (Size const atm) const
 
Real a0 (Size const atm) const
 
Real a1 (Size const atm) const
 
Real a2 (Size const atm) const
 
Real a3 (Size const atm) const
 
Real b1 (Size const atm) const
 
Real b2 (Size const atm) const
 
Real c0 (Size const atm) const
 
Real c1 (Size const atm) const
 
Real c2 (Size const atm) const
 
Real c3 (Size const atm) const
 
Real d1 (Size const atm) const
 
Real d2 (Size const atm) const
 
Real COradius (Size const atm) const
 
Real volume (Size const atm) const
 
bool flag_for_calculation (Size const atm) const
 
bool not_using (Size const atm) 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< RealAi () const
 
utility::vector1< Vectornmtr () const
 
utility::vector1< Realdnmtr () 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 alpha (Size const atm) const
 
Real BR (Size const atm) const
 
Real GBpair (Size const res) const
 
SelfNeighInfo selfneigh (Size const atm) const
 
Real dG_dCi (Size const atm) const
 
Real dSA_dDi (Size const atm) const
 
Real dE_dBR (Size const atm) const
 
Vector dE_drij2 (Size const atm) const
 
Vector polarF2d (Size const atm) const
 
Vector polarF2BR (Size const atm) const
 
Vector nonpolarF2 (Size const atm) const
 

Public Attributes

utility::vector1< RealesolvE_
 
utility::vector1< Realsasa_
 
utility::vector1< RealAi_
 
utility::vector1< RealBi_
 
utility::vector1< RealCi_
 
utility::vector1< RealDi_
 
utility::vector1< RealEi_
 
utility::vector1< Realalpha_
 
utility::vector1< boolflag_for_calculation_
 
utility::vector1< Vectornmtr_
 
utility::vector1< Realdnmtr_
 
utility::vector1< RealBR_
 
utility::vector1< RealGBpair_
 
utility::vector1< SelfNeighInfoselfneigh_
 
utility::vector1< RealdG_dCi_
 
utility::vector1< RealdSA_dDi_
 
utility::vector1< RealdE_dBR_
 
utility::vector1< VectordE_drij2_
 
utility::vector1< VectorpolarF2d_
 
utility::vector1< VectorpolarF2BR_
 
utility::vector1< VectornonpolarF2_
 

Static Public Attributes

static const Size MAXNEIGH = 300
 

Private Member Functions

void initialize_number_of_atoms (Residue const &rsd)
 
void initialize_charge (Residue const &rsd)
 
void initialize_parameters (Residue const &rsd)
 
void initialize_constants ()
 
void modify_volume (conformation::Residue const &rsd, Size i)
 

Private Attributes

Size natoms_
 
utility::vector1< boolnot_using_
 
utility::vector1< Realq_
 
utility::vector1< RealCOradius_
 
utility::vector1< Realvolume_
 
utility::vector1< Realb1_
 
utility::vector1< Realb2_
 
utility::vector1< Reala0_
 
utility::vector1< Reala1_
 
utility::vector1< Reala2_
 
utility::vector1< Reala3_
 
utility::vector1< Reald1_
 
utility::vector1< Reald2_
 
utility::vector1< Realc0_
 
utility::vector1< Realc1_
 
utility::vector1< Realc2_
 
utility::vector1< Realc3_
 

Member Typedef Documentation

Constructor & Destructor Documentation

core::scoring::FACTSResidueInfo::FACTSResidueInfo ( Residue const &  rsd)
inline

Member Function Documentation

Real core::scoring::FACTSResidueInfo::a0 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::a1 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::a2 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::a3 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::Ai ( Size const  atm) const
inline
utility::vector1< Real > core::scoring::FACTSResidueInfo::Ai ( ) const
inline
Real core::scoring::FACTSResidueInfo::alpha ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::b1 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::b2 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::Bi ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::BR ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::c0 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::c1 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::c2 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::c3 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::Ci ( Size const  atm) const
inline
FACTSResidueInfoOP core::scoring::FACTSResidueInfo::clone ( ) const
inline
Real core::scoring::FACTSResidueInfo::COradius ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::d1 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::d2 ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::dE_dBR ( Size const  atm) const
inline
Vector core::scoring::FACTSResidueInfo::dE_drij2 ( 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 > core::scoring::FACTSResidueInfo::dnmtr ( ) const
inline
Real core::scoring::FACTSResidueInfo::dnmtr ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::dSA_dDi ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::Ei ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::esolvE ( Size const  atm) const
inline
bool core::scoring::FACTSResidueInfo::flag_for_calculation ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::GBpair ( Size const  res) const
inline
void core::scoring::FACTSResidueInfo::initialize ( conformation::Residue const &  rsd)
void core::scoring::FACTSResidueInfo::initialize_charge ( conformation::Residue const &  rsd)
private
void core::scoring::FACTSResidueInfo::initialize_constants ( )
private
void core::scoring::FACTSResidueInfo::initialize_number_of_atoms ( conformation::Residue const &  rsd)
private
void core::scoring::FACTSResidueInfo::initialize_parameters ( conformation::Residue const &  rsd)
private
void core::scoring::FACTSResidueInfo::modify_volume ( conformation::Residue const &  rsd,
Size  i 
)
private
Size core::scoring::FACTSResidueInfo::natoms ( ) const
inline
utility::vector1< Vector > core::scoring::FACTSResidueInfo::nmtr ( ) const
inline
Vector core::scoring::FACTSResidueInfo::nmtr ( Size const  atm) const
inline
Vector core::scoring::FACTSResidueInfo::nonpolarF2 ( Size const  atm) const
inline
bool core::scoring::FACTSResidueInfo::not_using ( Size const  atm) const
inline
Vector core::scoring::FACTSResidueInfo::polarF2BR ( Size const  atm) const
inline
Vector core::scoring::FACTSResidueInfo::polarF2d ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::q ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::sasa ( Size const  atm) const
inline
SelfNeighInfo core::scoring::FACTSResidueInfo::selfneigh ( Size const  atm) const
inline
Real core::scoring::FACTSResidueInfo::volume ( Size const  atm) const
inline

Member Data Documentation

utility::vector1<Real> core::scoring::FACTSResidueInfo::a0_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::a1_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::a2_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::a3_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::Ai_
utility::vector1<Real> core::scoring::FACTSResidueInfo::alpha_
utility::vector1<Real> core::scoring::FACTSResidueInfo::b1_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::b2_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::Bi_
utility::vector1<Real> core::scoring::FACTSResidueInfo::BR_
utility::vector1<Real> core::scoring::FACTSResidueInfo::c0_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::c1_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::c2_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::c3_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::Ci_
utility::vector1<Real> core::scoring::FACTSResidueInfo::COradius_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::d1_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::d2_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::dE_dBR_
utility::vector1<Vector> core::scoring::FACTSResidueInfo::dE_drij2_
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::Ei_
utility::vector1<Real> core::scoring::FACTSResidueInfo::esolvE_
utility::vector1<bool> core::scoring::FACTSResidueInfo::flag_for_calculation_
utility::vector1<Real> core::scoring::FACTSResidueInfo::GBpair_
const Size core::scoring::FACTSResidueInfo::MAXNEIGH = 300
static
Size core::scoring::FACTSResidueInfo::natoms_
private
utility::vector1<Vector> core::scoring::FACTSResidueInfo::nmtr_
utility::vector1<Vector> core::scoring::FACTSResidueInfo::nonpolarF2_
utility::vector1<bool> core::scoring::FACTSResidueInfo::not_using_
private
utility::vector1<Vector> core::scoring::FACTSResidueInfo::polarF2BR_
utility::vector1<Vector> core::scoring::FACTSResidueInfo::polarF2d_
utility::vector1<Real> core::scoring::FACTSResidueInfo::q_
private
utility::vector1<Real> core::scoring::FACTSResidueInfo::sasa_
utility::vector1<SelfNeighInfo> core::scoring::FACTSResidueInfo::selfneigh_
utility::vector1<Real> core::scoring::FACTSResidueInfo::volume_
private

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