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Functions | Variables
core::scoring::packstat::old Namespace Reference

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   
)
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, and protocols::hybridization::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

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 core::scoring::angles(), core::init::init(), core::scoring::masks(), nbytes, nolp, nori, nphi, and ntheta.

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

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

Variable Documentation

ObjexxFCL::FArray2D_int core::scoring::packstat::old::angles
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 }
ObjexxFCL::FArray2D_ubyte core::scoring::packstat::old::masks
int const core::scoring::packstat::old::nbytes = { 21 }
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 }
int const core::scoring::packstat::old::ntheta = { 64 }