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compute_sasa.hh File Reference
#include <core/scoring/packstat/types.hh>
#include <core/scoring/packstat/CavityBall.hh>
#include <core/scoring/packstat/PackingScore.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/pointer/owning_ptr.hh>
#include <utility/VirtualBase.hh>
#include <numeric/constants.hh>
#include <numeric/trig.functions.hh>
#include <ObjexxFCL/ubyte.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <ObjexxFCL/Fmath.hh>
#include <core/id/AtomID_Map.fwd.hh>
#include <utility/vector1.hh>

Classes

struct  core::scoring::packstat::SasaResult
 
struct  core::scoring::packstat::SasaOptions
 
struct  core::scoring::packstat::CavityBallCluster
 
struct  core::scoring::packstat::OrderCBC
 

Namespaces

 core
 A class for reading in the atom type properties.
 
 core::scoring
 
 core::scoring::packstat
 
 core::scoring::packstat::old
 

Typedefs

typedef
utility::pointer::shared_ptr
< SasaResult > 
core::scoring::packstat::SasaResultOP
 
typedef
utility::pointer::shared_ptr
< SasaOptions > 
core::scoring::packstat::SasaOptionsOP
 

Functions

void core::scoring::packstat::old::input_sasa_dats ()
 cj Reads in sampling/SASA-angles.dat sampling/SASA-masks.dat More...
 
void core::scoring::packstat::old::get_overlap (PackstatReal const ra, PackstatReal const rb, PackstatReal const dist, int &olp)
 
void core::scoring::packstat::old::get_orientation (XYZ const &a, XYZ const &b, int &aphi, int &theta, PackstatReal dist)
 
PosePackData core::scoring::packstat::pose_to_pack_data (Pose const &pose, int include_water)
 
SasaResultOP core::scoring::packstat::compute_sasa (Spheres &spheres, SasaOptions const &opts)
 
CavBalls core::scoring::packstat::prune_hidden_cavity_balls (CavBalls &cavballs, SasaOptions const &opts)
 
CavBalls core::scoring::packstat::prune_cavity_balls (Spheres &spheres, CavBalls &cavballs, SasaOptions const &opts)
 
void core::scoring::packstat::compute_cav_ball_volumes (CavBalls &cavballs, SasaOptions const &)
 
void core::scoring::packstat::compute_cav_ball_neighbor_count (Spheres &spheres, CavBalls &cavballs, PackstatReal dis)
 
vector1< CavityBallClustercore::scoring::packstat::compute_cav_ball_clusters (CavBalls &cavballs, SasaOptions const &opts)
 
PackingScoreResDataOP core::scoring::packstat::compute_surrounding_sasa (XYZ const &xyz, Spheres &spheres, SasaResultOP result, SasaOptions const &opts)
 
CavBalls core::scoring::packstat::select_cav_balls (CavBalls cavballs, PackstatReal spacing)
 
core::Real core::scoring::packstat::compute_packing_score (PosePackData &pd, core::Size oversample)
 
core::Real core::scoring::packstat::compute_packing_score (Pose const &pose, core::Size oversample)
 
vector1< core::Realcore::scoring::packstat::compute_residue_packing_scores (PosePackData &pd, core::Size oversample)
 
vector1< core::Realcore::scoring::packstat::compute_residue_packing_scores (Pose const &pose, core::Size oversample)
 
core::Real core::scoring::packstat::compute_residue_packing_score (PosePackData &pd, int const seqpos, core::Size oversample)
 
core::Real core::scoring::packstat::compute_residue_packing_score (Pose const &pose, int const seqpos, core::Size oversample)
 
vector1< core::Realcore::scoring::packstat::compute_atom_packing_scores (PosePackData &pd, core::Size oversample)
 
core::id::AtomID_Map< core::Realcore::scoring::packstat::compute_atom_packing_scores (Pose const &pose, core::Size oversample)
 
template<class T >
PackstatReal core::scoring::packstat::compute_sasa_generic (utility::vector1< T > &S, PackstatReal probe, bool csa=true)
 
void core::scoring::packstat::output_packstat_pdb (core::pose::Pose &pose, std::ostream &out)
 

Variables

ObjexxFCL::FArray2D_int core::scoring::packstat::old::angles
 
ObjexxFCL::FArray2D_ubyte core::scoring::packstat::old::masks
 

Detailed Description

Author
will sheffler