Functions
FArray2D_int	angles (nphi, ntheta)

FArray2D_ubyte	masks (nbytes, nolp *nori)

void	input_sasa_dats ()
	cj Reads in sampling/SASA-angles.dat sampling/SASA-masks.dat More...

void	get_overlap (PackstatReal const ra, PackstatReal const rb, PackstatReal const dist, int &olp)

void	get_orientation (XYZ const &a, XYZ const &b, int &aphi, int &theta, PackstatReal dist)

Variables
short const	bit_count []

int const	nbytes = { 21 }

int const	nphi = { 64 }

int const	ntheta = { 64 }

int const	nolp = { 100 }

int const	nori = { 162 }

int const	maskbits = { 162 }

ObjexxFCL::FArray2D_int	angles

ObjexxFCL::FArray2D_ubyte	masks

Function Documentation

FArray2D_int core::scoring::packstat::old::angles	(	nphi	,
		ntheta
	)

Referenced by input_sasa_dats().

void core::scoring::packstat::old::get_orientation	(	XYZ const &	a,
		XYZ const &	b,
		int &	aphi,
		int &	theta,
		PackstatReal	dist
	)

inline

cj gets the orientation of a to b (i to j, see below) cj does this by calculating two angles, aphi and theta

References nphi, ntheta, pi_2, sin_cos_range(), numeric::sin_cos_range(), and core::scoring::hbonds::t.

Referenced by core::scoring::packstat::compute_sasa_generic().

void core::scoring::packstat::old::get_overlap	(	PackstatReal const	ra,
		PackstatReal const	rb,
		PackstatReal const	dist,
		int &	olp
	)

inline

cj getting overlap from a to b (or i to j, see below) cj this returns the degree of overlap between two atoms cj adapted from erics code in area.c GetD2 cj returns value from 1 to 100 cj This calculation is based on the law of cosines, cj see LeGrand and Merz, Journal of Computational cj Chemistry 14(3):349-52 (1993). cj Note that equation (4) is wrong, the denominator cj should be 2r r instead of 2r r cj i iq i q

References epsilon, and utility::exit().

Referenced by core::scoring::packstat::compute_sasa_generic().

void core::scoring::packstat::old::input_sasa_dats ( )

cj Reads in sampling/SASA-angles.dat sampling/SASA-masks.dat

References angles(), utility::io::izstream::close(), basic::database::full_name(), core::init::init(), j, masks(), nbytes, nolp, nori, nphi, ntheta, and skip.

Referenced by core::scoring::packstat::compute_sasa_generic().

FArray2D_ubyte core::scoring::packstat::old::masks	(	nbytes	,
		nolp *	nori
	)

Referenced by input_sasa_dats().

Variable Documentation

ObjexxFCL::FArray2D_int core::scoring::packstat::old::angles

Referenced by core::scoring::packstat::compute_sasa_generic().

short const core::scoring::packstat::old::bit_count

Initial value:

= { 
    0,1,1,2,1,2,2,3, 1,2,2,3,2,3,3,4,   1,2,2,3,2,3,3,4, 2,3,3,4,3,4,4,5,  
    1,2,2,3,2,3,3,4, 2,3,3,4,3,4,4,5,   2,3,3,4,3,4,4,5, 3,4,4,5,4,5,5,6,  
    1,2,2,3,2,3,3,4, 2,3,3,4,3,4,4,5,   2,3,3,4,3,4,4,5, 3,4,4,5,4,5,5,6,  
    2,3,3,4,3,4,4,5, 3,4,4,5,4,5,5,6,   3,4,4,5,4,5,5,6, 4,5,5,6,5,6,6,7,  
    1,2,2,3,2,3,3,4, 2,3,3,4,3,4,4,5,   2,3,3,4,3,4,4,5, 3,4,4,5,4,5,5,6,  
    2,3,3,4,3,4,4,5, 3,4,4,5,4,5,5,6,   3,4,4,5,4,5,5,6, 4,5,5,6,5,6,6,7,  
    2,3,3,4,3,4,4,5, 3,4,4,5,4,5,5,6,   3,4,4,5,4,5,5,6, 4,5,5,6,5,6,6,7,  
    3,4,4,5,4,5,5,6, 4,5,5,6,5,6,6,7,   4,5,5,6,5,6,6,7, 5,6,6,7,6,7,7,8,  
  }

Referenced by core::scoring::packstat::compute_sasa_generic().

int const core::scoring::packstat::old::maskbits = { 162 }

Referenced by core::scoring::packstat::compute_cav_ball_volumes(), core::scoring::packstat::compute_sasa_generic(), core::scoring::packstat::prune_1pass(), and core::scoring::packstat::prune_hidden_cavity_balls().

ObjexxFCL::FArray2D_ubyte core::scoring::packstat::old::masks

Referenced by core::scoring::packstat::compute_sasa_generic().

int const core::scoring::packstat::old::nbytes = { 21 }

Referenced by core::scoring::packstat::compute_cav_ball_volumes(), core::scoring::packstat::compute_sasa(), core::scoring::packstat::compute_sasa_generic(), input_sasa_dats(), core::scoring::packstat::prune_1pass(), and core::scoring::packstat::prune_hidden_cavity_balls().

int const core::scoring::packstat::old::nolp = { 100 }

Referenced by input_sasa_dats().

int const core::scoring::packstat::old::nori = { 162 }

Referenced by input_sasa_dats().

int const core::scoring::packstat::old::nphi = { 64 }