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core::scoring::CenHBPotential Class Reference

#include <CenHBPotential.hh>

Inheritance diagram for core::scoring::CenHBPotential:
Inheritance graph
[legend]

Public Member Functions

 CenHBPotential ()
 
Size nlr_gaussians () const
 
Size nsr_gaussians () const
 
void clear ()
 
void add_sr_gaussian (Real A_in, numeric::xyzVector< Real > mu_in, numeric::xyzVector< Real > sigma_in)
 
void add_lr_gaussian (Real A_in, numeric::xyzVector< Real > mu_in, numeric::xyzVector< Real > sigma_in)
 
void set_cutoff_sr (Real cut_in)
 
void set_cutoff_lr (Real cut_in)
 
Real func (Size seqsep, Real d, Real xd, Real xh) const
 
Vector dfunc (Size seqsep, Real d, Real xd, Real xh) const
 
Real func_soft (Vector a1, Vector a2, Vector b1, Vector b2, Vector dv) const
 
void dfunc_soft (Vector a1, Vector a2, Vector b1, Vector b2, Vector dv, utility::vector1< Vector > &df_dABNC_1, utility::vector1< Vector > &df_dABNC_2) const
 
Real cutoff (Size seqsep) const
 

Private Member Functions

Real BesselI0 (Real X)
 
Real fade (Real x, Real x0, Real s, bool inverse) const
 
Real dfade (Real x, Real x0, Real s, bool inverse) const
 

Private Attributes

utility::vector1< Reallr_As_
 
utility::vector1< Realsr_As_
 
utility::vector1
< numeric::xyzVector< Real > > 
lr_mus_
 
utility::vector1
< numeric::xyzVector< Real > > 
lr_sigmas_
 
utility::vector1
< numeric::xyzVector< Real > > 
sr_mus_
 
utility::vector1
< numeric::xyzVector< Real > > 
sr_sigmas_
 
Real cutoff_sr_
 
Real cutoff_lr_
 

Constructor & Destructor Documentation

core::scoring::CenHBPotential::CenHBPotential ( )

Member Function Documentation

void core::scoring::CenHBPotential::add_lr_gaussian ( Real  A_in,
numeric::xyzVector< Real mu_in,
numeric::xyzVector< Real sigma_in 
)
inline

References BesselI0(), lr_As_, lr_mus_, and lr_sigmas_.

Referenced by CenHBPotential().

void core::scoring::CenHBPotential::add_sr_gaussian ( Real  A_in,
numeric::xyzVector< Real mu_in,
numeric::xyzVector< Real sigma_in 
)
inline

References BesselI0(), sr_As_, sr_mus_, and sr_sigmas_.

Referenced by CenHBPotential().

Real core::scoring::CenHBPotential::BesselI0 ( Real  X)
inlineprivate
void core::scoring::CenHBPotential::clear ( )
inline
Real core::scoring::CenHBPotential::cutoff ( Size  seqsep) const
inline
Real core::scoring::CenHBPotential::dfade ( Real  x,
Real  x0,
Real  s,
bool  inverse 
) const
inlineprivate

Referenced by dfunc_soft().

Vector core::scoring::CenHBPotential::dfunc ( Size  seqsep,
Real  d,
Real  xd,
Real  xh 
) const
void core::scoring::CenHBPotential::dfunc_soft ( Vector  a1,
Vector  a2,
Vector  b1,
Vector  b2,
Vector  dv,
utility::vector1< Vector > &  df_dABNC_1,
utility::vector1< Vector > &  df_dABNC_2 
) const
Real core::scoring::CenHBPotential::fade ( Real  x,
Real  x0,
Real  s,
bool  inverse 
) const
inlineprivate

Referenced by dfunc_soft(), and func_soft().

Real core::scoring::CenHBPotential::func ( Size  seqsep,
Real  d,
Real  xd,
Real  xh 
) const
Real core::scoring::CenHBPotential::func_soft ( Vector  a1,
Vector  a2,
Vector  b1,
Vector  b2,
Vector  dv 
) const
Size core::scoring::CenHBPotential::nlr_gaussians ( ) const
inline

References lr_As_.

Size core::scoring::CenHBPotential::nsr_gaussians ( ) const
inline

References lr_As_.

void core::scoring::CenHBPotential::set_cutoff_lr ( Real  cut_in)
inline

References cutoff_lr_.

void core::scoring::CenHBPotential::set_cutoff_sr ( Real  cut_in)
inline

References cutoff_sr_.

Member Data Documentation

Real core::scoring::CenHBPotential::cutoff_lr_
private
Real core::scoring::CenHBPotential::cutoff_sr_
private
utility::vector1< Real > core::scoring::CenHBPotential::lr_As_
private
utility::vector1< numeric::xyzVector< Real > > core::scoring::CenHBPotential::lr_mus_
private

Referenced by add_lr_gaussian(), clear(), dfunc(), and func().

utility::vector1< numeric::xyzVector< Real > > core::scoring::CenHBPotential::lr_sigmas_
private

Referenced by add_lr_gaussian(), clear(), dfunc(), and func().

utility::vector1< Real > core::scoring::CenHBPotential::sr_As_
private

Referenced by add_sr_gaussian(), clear(), dfunc(), and func().

utility::vector1< numeric::xyzVector< Real > > core::scoring::CenHBPotential::sr_mus_
private

Referenced by add_sr_gaussian(), clear(), dfunc(), and func().

utility::vector1< numeric::xyzVector< Real > > core::scoring::CenHBPotential::sr_sigmas_
private

Referenced by add_sr_gaussian(), clear(), dfunc(), and func().


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