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protocols::fldsgn::potentials::sspot::SSPairPotential Class Reference

secondary structure scoring cut from classic rosetta structure.h/structure.cc More...

#include <SSPairPotential.hh>

Inheritance diagram for protocols::fldsgn::potentials::sspot::SSPairPotential:
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Public Types

typedef std::string String
 
typedef core::Size Size
 
typedef core::Real Real
 
typedef core::Vector Vector
 
typedef core::pose::Pose Pose
 
typedef core::scoring::EnergyGraph EnergyGraph
 
typedef
protocols::fldsgn::topology::DimerPairing 
DimerPairing
 
typedef
protocols::fldsgn::topology::BB_Pos 
BB_Pos
 
typedef
protocols::fldsgn::topology::SS_Info2 
SS_Info2
 
typedef
protocols::fldsgn::topology::DimerPairings 
DimerPairings
 
typedef ObjexxFCL::FArray1D< int > FArray1D_int
 
typedef ObjexxFCL::FArray1D< RealFArray1D_real
 
typedef ObjexxFCL::FArray4D< RealFArray4D_real
 

Public Member Functions

 SSPairPotential ()
 default constructor More...
 
 ~SSPairPotential () override
 default destructor More...
 
void score (Pose const &pose, SS_Info2 const &ss_info, DimerPairings &dimer_pairs, Real &ss_score) const
 score secondary structure More...
 

Private Member Functions

void pair_dp (core::Size const &ss1, core::Size const &ss2, BB_Pos const &bb_pos, Real &dp, Vector const &mid_vector, core::Size &sign1, core::Size &sign2) const
 calculate sum of dot product of the co vectors of strand dimers ss1 and ss2 More...
 
Real calc_phithetascore (core::Size const strand_seqsep, Real const phi, Real const theta) const
 return score of phitheta More...
 
Real calc_dotscore (Real const dpall) const
 return dot score More...
 
Real calc_rsigmascore (Real sig, Real dist, core::Size const sign1, core::Size const sign2) const
 return rsigma score More...
 
void load_phi_theta_bins (String const &ss_filename="scoring/score_functions/SecondaryStructurePotential/phi.theta.36.SS.resmooth")
 load phi/theta bins for use in secondary structure scoring More...
 
void load_dotscore_bins ()
 

Static Private Member Functions

static void rsigma_dot_initializer (FArray4D_real &rsigma_dot)
 

Private Attributes

Real strand_dist_cutoff_
 
core::Size dimer_seqsep_cutoff_
 
core::Size lowstrand_
 
FArray4D_real phithetascore_
 
FArray1D_real dotscore_
 
FArray4D_real rsigma_dot_
 

Detailed Description

secondary structure scoring cut from classic rosetta structure.h/structure.cc

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::fldsgn::potentials::sspot::SSPairPotential::SSPairPotential ( )

default constructor

References load_dotscore_bins(), and load_phi_theta_bins().

protocols::fldsgn::potentials::sspot::SSPairPotential::~SSPairPotential ( )
overridedefault

default destructor

destructor

Member Function Documentation

core::Real protocols::fldsgn::potentials::sspot::SSPairPotential::calc_dotscore ( Real const  dpall) const
private

return dot score

References dotscore_.

Referenced by score().

core::Real protocols::fldsgn::potentials::sspot::SSPairPotential::calc_phithetascore ( core::Size const  strand_seqsep,
Real const  phi,
Real const  theta 
) const
private

return score of phitheta

References phithetascore_.

Referenced by score().

core::Real protocols::fldsgn::potentials::sspot::SSPairPotential::calc_rsigmascore ( Real  sig,
Real  dist,
core::Size const  sign1,
core::Size const  sign2 
) const
private

return rsigma score

References rsigma_dot_.

Referenced by score().

void protocols::fldsgn::potentials::sspot::SSPairPotential::load_dotscore_bins ( )
private

References dotscore_.

Referenced by SSPairPotential().

void protocols::fldsgn::potentials::sspot::SSPairPotential::load_phi_theta_bins ( String const &  ss_filename = "scoring/score_functions/SecondaryStructurePotential/phi.theta.36.SS.resmooth")
private

load phi/theta bins for use in secondary structure scoring

References phithetascore_.

Referenced by SSPairPotential().

void protocols::fldsgn::potentials::sspot::SSPairPotential::pair_dp ( core::Size const &  ss1,
core::Size const &  ss2,
BB_Pos const &  bb_pos,
Real dp,
Vector const &  mid_vector,
core::Size sign1,
core::Size sign2 
) const
private

calculate sum of dot product of the co vectors of strand dimers ss1 and ss2

with the vector connecting the midpoints of the dimer vectors (vdist) also determine return the sign of the dot products for each dimer to determine which direction the CO groups point

References protocols::fldsgn::topology::BB_Pos::C(), and protocols::fldsgn::topology::BB_Pos::O().

Referenced by score().

void protocols::fldsgn::potentials::sspot::SSPairPotential::rsigma_dot_initializer ( FArray4D_real rsigma_dot)
staticprivate
void protocols::fldsgn::potentials::sspot::SSPairPotential::score ( Pose const &  pose,
SS_Info2 const &  ss_info,
DimerPairings dimer_pairs,
Real ss_score 
) const

Member Data Documentation

core::Size protocols::fldsgn::potentials::sspot::SSPairPotential::dimer_seqsep_cutoff_
private

Referenced by score().

FArray1D_real protocols::fldsgn::potentials::sspot::SSPairPotential::dotscore_
private
core::Size protocols::fldsgn::potentials::sspot::SSPairPotential::lowstrand_
private

Referenced by score().

FArray4D_real protocols::fldsgn::potentials::sspot::SSPairPotential::phithetascore_
private
FArray4D_real protocols::fldsgn::potentials::sspot::SSPairPotential::rsigma_dot_
private

Referenced by calc_rsigmascore().

Real protocols::fldsgn::potentials::sspot::SSPairPotential::strand_dist_cutoff_
private

Referenced by score().


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