core::scoring::packstat::SimplePDB Class Reference

#include <SimplePDB.hh>

Collaboration diagram for core::scoring::packstat::SimplePDB:

Public Member Functions
	SimplePDB ()
	~SimplePDB ()
Spheres	get_spheres (AtomRadiusMap const &arm) const
utility::vector1 < numeric::xyzVector < PackstatReal > >	get_res_centers () const
void	remove_surface_waters ()
core::Size	num_water () const
utility::vector1< std::string > &	res_labels () const
PosePackDataOP	get_pose_pack_data () const
size_t	natom () const
utility::vector1 < SimplePDB_Atom > &	atoms ()
utility::vector1 < SimplePDB_Atom > const &	atoms () const
SimplePDB_Atom &	atom (size_t const i)
SimplePDB_Atom const &	atom (size_t const i) const

Public Attributes
utility::vector1< std::string >	res_labels_

Private Attributes
utility::vector1< SimplePDB_Atom >	atoms_

Friends
std::istream &	operator>> (std::istream &in, SimplePDB &pdb)
std::ostream &	operator<< (std::ostream &out, SimplePDB const &pdb)

Detailed Description

Definition at line 40 of file SimplePDB.hh.

Constructor & Destructor Documentation

core::scoring::packstat::SimplePDB::SimplePDB ( )

inline

Definition at line 48 of file SimplePDB.hh.

core::scoring::packstat::SimplePDB::~SimplePDB ( )

inline

Definition at line 49 of file SimplePDB.hh.

Member Function Documentation

SimplePDB_Atom& core::scoring::packstat::SimplePDB::atom ( size_t const  i)

inline

Definition at line 72 of file SimplePDB.hh.

References atoms_.

Referenced by get_spheres().

SimplePDB_Atom const& core::scoring::packstat::SimplePDB::atom ( size_t const  i) const

inline

Definition at line 73 of file SimplePDB.hh.

References atoms_.

utility::vector1<SimplePDB_Atom>& core::scoring::packstat::SimplePDB::atoms ( )

inline

Definition at line 70 of file SimplePDB.hh.

References atoms_.

utility::vector1<SimplePDB_Atom> const& core::scoring::packstat::SimplePDB::atoms ( ) const

inline

Definition at line 71 of file SimplePDB.hh.

References atoms_.

PosePackDataOP core::scoring::packstat::SimplePDB::get_pose_pack_data

(

)

const

Definition at line 62 of file SimplePDB.cc.

References get_res_centers(), get_spheres(), and res_labels().

utility::vector1< numeric::xyzVector< PackstatReal > > core::scoring::packstat::SimplePDB::get_res_centers

(

)

const

Definition at line 74 of file SimplePDB.cc.

References atoms_, and res_labels_.

Referenced by get_pose_pack_data().

Spheres core::scoring::packstat::SimplePDB::get_spheres

(

AtomRadiusMap const &

arm)

const

Definition at line 33 of file SimplePDB.cc.

References atom(), atoms_, core::scoring::packstat::AtomRadiusMap::get_radius(), core::scoring::packstat::SimplePDB_Atom::res, core::scoring::TR(), core::scoring::packstat::SimplePDB_Atom::type, core::scoring::packstat::SimplePDB_Atom::x, protocols::kinmatch::xyz(), core::scoring::packstat::SimplePDB_Atom::y, and core::scoring::packstat::SimplePDB_Atom::z.

Referenced by get_pose_pack_data().

size_t core::scoring::packstat::SimplePDB::natom ( ) const

inline

Definition at line 69 of file SimplePDB.hh.

References atoms_.

core::Size core::scoring::packstat::SimplePDB::num_water

(

)

const

Definition at line 118 of file SimplePDB.cc.

References atoms_.

void core::scoring::packstat::SimplePDB::remove_surface_waters

(

)

Definition at line 130 of file SimplePDB.cc.

References atoms_.

Referenced by core::scoring::packstat::operator>>().

utility::vector1<std::string>& core::scoring::packstat::SimplePDB::res_labels ( ) const

inline

Definition at line 59 of file SimplePDB.hh.

References res_labels_.

Referenced by get_pose_pack_data().

Friends And Related Function Documentation

std::ostream& operator<< ( std::ostream &  out, SimplePDB const &  pdb  )

friend

Definition at line 55 of file io.cc.

std::istream& operator>> ( std::istream &  in, SimplePDB &  pdb  )

friend

Definition at line 35 of file io.cc.

Member Data Documentation

utility::vector1<SimplePDB_Atom> core::scoring::packstat::SimplePDB::atoms_

private

Definition at line 65 of file SimplePDB.hh.

Referenced by atom(), atoms(), get_res_centers(), get_spheres(), natom(), num_water(), core::scoring::packstat::operator<<(), core::scoring::packstat::operator>>(), and remove_surface_waters().

utility::vector1<std::string> core::scoring::packstat::SimplePDB::res_labels_

mutable

Definition at line 74 of file SimplePDB.hh.

Referenced by get_res_centers(), and res_labels().

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The documentation for this class was generated from the following files:

• src/core/scoring/packstat/SimplePDB.hh
• src/core/scoring/packstat/SimplePDB.cc