core::scoring::lkball::DerivativeFinder Struct Reference

#include <LK_DomeEnergy.hh>

Public Member Functions
	DerivativeFinder (Vector const &base, Vector const &water, Vector const &other, Real min_cos, Real min_sin, Real max_cos, Real max_sine, Real w_dist, Real water_adjust)
numeric::xyzMatrix< Real >	dDome_dBase ()
numeric::xyzMatrix< Real >	dDome_dWater ()
numeric::xyzMatrix< Real >	dDome_dOther ()
numeric::xyzMatrix< Real >	colinear_dDome_dBase ()
numeric::xyzMatrix< Real >	colinear_dDome_dWater ()
numeric::xyzMatrix< Real >	colinear_dDome_dOther ()
numeric::xyzMatrix< Real >	fringe_dDome_dBase ()
numeric::xyzMatrix< Real >	fringe_dDome_dWater ()
numeric::xyzMatrix< Real >	fringe_dDome_dOther ()

Public Attributes
Vector	B
Vector	W
Vector	Ot
Vector	W_to_Ot
Real	W_to_Ot_norm
Real	W_to_Ot_norm2
Real	W_to_Ot_norm3
Vector	B_to_W
Real	B_to_W_norm
Real	B_to_W_norm2
Real	B_to_W_norm3
Real	norm_prod
Real	cose
Real	sine
Real	w_dist_
Real	wadj
bool	colinear_water
utility::vector1< Real >	x

Constructor & Destructor Documentation

DerivativeFinder()

core::scoring::lkball::DerivativeFinder::DerivativeFinder	(	Vector const &	base,
		Vector const &	water,
		Vector const &	other,
		Real	min_cos,
		Real	min_sin,
		Real	max_cos,
		Real	max_sine,
		Real	w_dist,
		Real	water_adjust
	)

References B, B_to_W, B_to_W_norm, B_to_W_norm2, B_to_W_norm3, colinear_water, cose, core::scoring::lkball::cubed_root(), norm_prod, Ot, sine, core::scoring::electron_density::square(), W, w_dist_, W_to_Ot, W_to_Ot_norm, W_to_Ot_norm2, W_to_Ot_norm3, wadj, and x.

Member Function Documentation

colinear_dDome_dBase()

numeric::xyzMatrix< Real > core::scoring::lkball::DerivativeFinder::colinear_dDome_dBase

(

)

References core::conformation::membrane::out, and x.

Referenced by dDome_dBase().

colinear_dDome_dOther()

numeric::xyzMatrix< Real > core::scoring::lkball::DerivativeFinder::colinear_dDome_dOther

(

)

References core::conformation::membrane::out, and x.

Referenced by dDome_dOther().

colinear_dDome_dWater()

numeric::xyzMatrix< Real > core::scoring::lkball::DerivativeFinder::colinear_dDome_dWater

(

)

References core::conformation::membrane::out, and x.

Referenced by dDome_dWater().

dDome_dBase()

numeric::xyzMatrix< Real > core::scoring::lkball::DerivativeFinder::dDome_dBase

(

)

References colinear_dDome_dBase(), colinear_water, and fringe_dDome_dBase().

Referenced by core::scoring::lkball::LK_DomeEnergy::sum_deriv_contributions_for_heavyatom_pair_one_way().

dDome_dOther()

numeric::xyzMatrix< Real > core::scoring::lkball::DerivativeFinder::dDome_dOther

(

)

References colinear_dDome_dOther(), colinear_water, and fringe_dDome_dOther().

Referenced by core::scoring::lkball::LK_DomeEnergy::sum_deriv_contributions_for_heavyatom_pair_one_way().

dDome_dWater()

numeric::xyzMatrix< Real > core::scoring::lkball::DerivativeFinder::dDome_dWater

(

)

References colinear_dDome_dWater(), colinear_water, and fringe_dDome_dWater().

Referenced by core::scoring::lkball::LK_DomeEnergy::sum_deriv_contributions_for_heavyatom_pair_one_way().

fringe_dDome_dBase()

numeric::xyzMatrix< Real > core::scoring::lkball::DerivativeFinder::fringe_dDome_dBase

(

)

References core::conformation::membrane::out, and x.

Referenced by dDome_dBase().

fringe_dDome_dOther()

numeric::xyzMatrix< Real > core::scoring::lkball::DerivativeFinder::fringe_dDome_dOther

(

)

References core::conformation::membrane::out, and x.

Referenced by dDome_dOther().

fringe_dDome_dWater()

numeric::xyzMatrix< Real > core::scoring::lkball::DerivativeFinder::fringe_dDome_dWater

(

)

References core::conformation::membrane::out, and x.

Referenced by dDome_dWater().

Member Data Documentation

B

Vector core::scoring::lkball::DerivativeFinder::B

Referenced by DerivativeFinder().

B_to_W

Vector core::scoring::lkball::DerivativeFinder::B_to_W

Referenced by DerivativeFinder().

B_to_W_norm

Real core::scoring::lkball::DerivativeFinder::B_to_W_norm

Referenced by DerivativeFinder().

B_to_W_norm2

Real core::scoring::lkball::DerivativeFinder::B_to_W_norm2

Referenced by DerivativeFinder().

B_to_W_norm3

Real core::scoring::lkball::DerivativeFinder::B_to_W_norm3

Referenced by DerivativeFinder().

colinear_water

bool core::scoring::lkball::DerivativeFinder::colinear_water

Referenced by dDome_dBase(), dDome_dOther(), dDome_dWater(), and DerivativeFinder().

cose

Real core::scoring::lkball::DerivativeFinder::cose

Referenced by DerivativeFinder().

norm_prod

Real core::scoring::lkball::DerivativeFinder::norm_prod

Referenced by DerivativeFinder().

Ot

Vector core::scoring::lkball::DerivativeFinder::Ot

Referenced by DerivativeFinder().

sine

Real core::scoring::lkball::DerivativeFinder::sine

Referenced by DerivativeFinder().

W

Vector core::scoring::lkball::DerivativeFinder::W

Referenced by DerivativeFinder().

w_dist_

Real core::scoring::lkball::DerivativeFinder::w_dist_

Referenced by DerivativeFinder().

W_to_Ot

Vector core::scoring::lkball::DerivativeFinder::W_to_Ot

Referenced by DerivativeFinder().

W_to_Ot_norm

Real core::scoring::lkball::DerivativeFinder::W_to_Ot_norm

Referenced by DerivativeFinder().

W_to_Ot_norm2

Real core::scoring::lkball::DerivativeFinder::W_to_Ot_norm2

Referenced by DerivativeFinder().

W_to_Ot_norm3

Real core::scoring::lkball::DerivativeFinder::W_to_Ot_norm3

Referenced by DerivativeFinder().

wadj

Real core::scoring::lkball::DerivativeFinder::wadj

Referenced by DerivativeFinder().

x

utility::vector1<Real> core::scoring::lkball::DerivativeFinder::x

Referenced by colinear_dDome_dBase(), colinear_dDome_dOther(), colinear_dDome_dWater(), DerivativeFinder(), fringe_dDome_dBase(), fringe_dDome_dOther(), and fringe_dDome_dWater().

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

• src/core/scoring/lkball/LK_DomeEnergy.hh
• src/core/scoring/lkball/LK_DomeEnergy.cc