core::scoring::CenHBPotential Class Reference

#include <CenHBPotential.hh>

Inheritance diagram for core::scoring::CenHBPotential:

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< Real >	lr_As_
utility::vector1< Real >	sr_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

(

)

References protocols::comparative_modeling::features::A, add_lr_gaussian(), add_sr_gaussian(), cutoff_lr_, and cutoff_sr_.

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

References core::chemical::element::Y.

Referenced by add_lr_gaussian(), and add_sr_gaussian().

void core::scoring::CenHBPotential::clear ( )

inline

References lr_As_, lr_mus_, lr_sigmas_, sr_As_, sr_mus_, and sr_sigmas_.

Real core::scoring::CenHBPotential::cutoff ( Size  seqsep ) const

inline

References cutoff_lr_, and cutoff_sr_.

Referenced by core::energy_methods::CenHBEnergy::eval_residue_pair_derivatives(), and core::energy_methods::CenHBEnergy::residue_pair_energy().

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

References core::chemical::element::As, lr_As_, lr_mus_, lr_sigmas_, sr_As_, sr_mus_, and sr_sigmas_.

Referenced by core::energy_methods::CenHBEnergy::eval_residue_pair_derivatives().

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

References dfade(), and fade().

Referenced by core::energy_methods::CenHBEnergy::eval_residue_pair_derivatives_soft().

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

References core::chemical::element::As, lr_As_, lr_mus_, lr_sigmas_, sr_As_, sr_mus_, and sr_sigmas_.

Referenced by core::energy_methods::CenHBEnergy::residue_pair_energy().

Real core::scoring::CenHBPotential::func_soft	(	Vector	a1,
		Vector	a2,
		Vector	b1,
		Vector	b2,
		Vector	dv
	)		const

References fade().

Referenced by core::energy_methods::CenHBEnergy::residue_pair_energy().

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

Referenced by CenHBPotential(), cutoff(), and set_cutoff_lr().

Real core::scoring::CenHBPotential::cutoff_sr_

private

Referenced by CenHBPotential(), cutoff(), and set_cutoff_sr().

utility::vector1< Real > core::scoring::CenHBPotential::lr_As_

private

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

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().

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

• src/core/scoring/CenHBPotential.hh
• src/core/scoring/CenHBPotential.cc