Rosetta 3.4
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
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 make_table_of_pilot_apps::d, nphi, ntheta, and core::scoring::hbonds::t().

Referenced by core::scoring::calc_atom_masks(), and 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::calc_atom_masks(), core::scoring::packstat::compute_sasa_generic(), core::pack::interaction_graph::RotamerDots::get_atom_atom_coverage(), and core::pack::interaction_graph::InvRotamerDots::write_circle_intersection_mask_to_kinemage().

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

Variable Documentation

ObjexxFCL::FArray2D_int core::scoring::packstat::old::angles
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::calc_per_atom_sasa(), and core::scoring::packstat::compute_sasa_generic().

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

Referenced by input_sasa_dats().

Referenced by input_sasa_dats().

Referenced by get_orientation(), and input_sasa_dats().

Referenced by get_orientation(), and input_sasa_dats().

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