compute_sasa.hh File Reference

#include <core/scoring/packstat/compute_sasa.fwd.hh>
#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< CavityBallCluster >	core::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::Real >	core::scoring::packstat::compute_residue_packing_scores (PosePackData &pd, core::Size oversample)
vector1< core::Real >	core::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::Real >	core::scoring::packstat::compute_atom_packing_scores (PosePackData &pd, core::Size oversample)
core::id::AtomID_Map< core::Real >	core::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