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Public Member Functions | Private Attributes | List of all members
core::scoring::packing::PoseBalls Class Reference

#include <PoseBalls.hh>

Inheritance diagram for core::scoring::packing::PoseBalls:
Inheritance graph
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Public Member Functions

 ~PoseBalls () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
 
 PoseBalls (core::pose::Pose const &pose, core::Size Hmode=0, bool ignore_water=true)
 
 PoseBalls (core::pose::Pose const &pose, core::id::AtomID_Mask const &whichatoms)
 
core::Size const & nballs () const
 
core::Size const & id_to_index (core::id::AtomID const &aid) const
 
core::id::AtomID const & index_to_id (core::Size const &index) const
 
Ball const & ball (core::Size const &index) const
 
Ball const & ball (core::id::AtomID const &id) const
 
Ballball (core::Size const &index)
 
Ballball (core::id::AtomID const &id)
 
std::string const & atom_name (core::Size const &index) const
 
core::Size const & atom_num (core::Size const &index) const
 
core::Size const & atom_type (core::Size const &index) const
 
std::string const & res_name (core::Size const &index) const
 
core::Size const & res_num (core::Size const &index) const
 
void reset_surf ()
 
void set_surf (core::Size const &index, core::Size const &ialpha, Real const &val)
 
Real const & surf (core::Size const &index, core::Size const &ialpha)
 
utility::vector1< Ball > const & balls () const
 
utility::vector1
< core::id::AtomID > const & 
atomids () const
 
char const & secstruct (core::Size const &i) const
 
core::Real const & smooth_nb (core::Size const &i) const
 
core::Real const & bfac (core::Size const &i) const
 
bool havesurf (core::Size const &i) const
 
bool is_heavy (core::Size const &i) const
 
uint nbhist (core::Size atype, core::Size bin)
 
void output_pdb (std::ostream &out) const
 
void compute_smooth_nb ()
 

Private Attributes

core::Size nballs_
 
core::id::AtomID_Map< Sizeid_to_index_
 
utility::vector1
< core::id::AtomID
index_to_id_
 
utility::vector1< Ballballs_
 
utility::vector1< std::string > atom_name_
 
utility::vector1< core::Sizeatom_num_
 
utility::vector1< std::string > res_name_
 
utility::vector1< core::Sizeres_num_
 
utility::vector1< core::Sizeatom_type_
 
utility::vector1< core::Sizeatom_parent_
 
utility::vector1< core::Realsmooth_nb_
 
utility::vector1< core::Realbfac_
 
utility::vector1< boolis_heavy_
 
utility::vector1< char > secstruct_
 
utility::vector1
< utility::vector1< Real > > 
surf_
 
utility::vector1
< utility::vector1< uint > > 
nbhist_
 

Constructor & Destructor Documentation

core::scoring::packing::PoseBalls::~PoseBalls ( )
overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

core::scoring::packing::PoseBalls::PoseBalls ( core::pose::Pose const &  pose,
core::Size  Hmode = 0,
bool  ignore_water = true 
)
core::scoring::packing::PoseBalls::PoseBalls ( core::pose::Pose const &  pose,
core::id::AtomID_Mask const &  whichatoms 
)

Member Function Documentation

std::string const& core::scoring::packing::PoseBalls::atom_name ( core::Size const &  index) const
inline

References atom_name_.

core::Size const& core::scoring::packing::PoseBalls::atom_num ( core::Size const &  index) const
inline
core::Size const& core::scoring::packing::PoseBalls::atom_type ( core::Size const &  index) const
inline
utility::vector1<core::id::AtomID> const& core::scoring::packing::PoseBalls::atomids ( ) const
inline

References index_to_id_.

Ball const& core::scoring::packing::PoseBalls::ball ( core::Size const &  index) const
inline
Ball const& core::scoring::packing::PoseBalls::ball ( core::id::AtomID const &  id) const
inline

References balls_, and id_to_index_.

Ball& core::scoring::packing::PoseBalls::ball ( core::Size const &  index)
inline

References balls_.

Ball& core::scoring::packing::PoseBalls::ball ( core::id::AtomID const &  id)
inline

References balls_, and id_to_index_.

utility::vector1<Ball> const& core::scoring::packing::PoseBalls::balls ( ) const
inline

References balls_.

core::Real const& core::scoring::packing::PoseBalls::bfac ( core::Size const &  i) const
inline

References bfac_.

void core::scoring::packing::PoseBalls::compute_smooth_nb ( )
bool core::scoring::packing::PoseBalls::havesurf ( core::Size const &  i) const
inline

References atom_parent_.

core::Size const& core::scoring::packing::PoseBalls::id_to_index ( core::id::AtomID const &  aid) const
inline

References id_to_index_.

core::id::AtomID const& core::scoring::packing::PoseBalls::index_to_id ( core::Size const &  index) const
inline
bool core::scoring::packing::PoseBalls::is_heavy ( core::Size const &  i) const
inline
core::Size const& core::scoring::packing::PoseBalls::nballs ( ) const
inline
uint core::scoring::packing::PoseBalls::nbhist ( core::Size  atype,
core::Size  bin 
)
inline

References nbhist_.

void core::scoring::packing::PoseBalls::output_pdb ( std::ostream &  out) const
std::string const& core::scoring::packing::PoseBalls::res_name ( core::Size const &  index) const
inline
core::Size const& core::scoring::packing::PoseBalls::res_num ( core::Size const &  index) const
inline
void core::scoring::packing::PoseBalls::reset_surf ( )
inline
char const& core::scoring::packing::PoseBalls::secstruct ( core::Size const &  i) const
inline
void core::scoring::packing::PoseBalls::set_surf ( core::Size const &  index,
core::Size const &  ialpha,
Real const &  val 
)
inline
core::Real const& core::scoring::packing::PoseBalls::smooth_nb ( core::Size const &  i) const
inline
Real const& core::scoring::packing::PoseBalls::surf ( core::Size const &  index,
core::Size const &  ialpha 
)
inline

Member Data Documentation

utility::vector1<std::string> core::scoring::packing::PoseBalls::atom_name_
private

Referenced by atom_name().

utility::vector1<core::Size> core::scoring::packing::PoseBalls::atom_num_
private

Referenced by atom_num().

utility::vector1<core::Size> core::scoring::packing::PoseBalls::atom_parent_
private

Referenced by havesurf(), and set_surf().

utility::vector1<core::Size> core::scoring::packing::PoseBalls::atom_type_
private

Referenced by atom_type().

utility::vector1<Ball> core::scoring::packing::PoseBalls::balls_
private

Referenced by ball(), and balls().

utility::vector1<core::Real> core::scoring::packing::PoseBalls::bfac_
private

Referenced by bfac().

core::id::AtomID_Map<Size> core::scoring::packing::PoseBalls::id_to_index_
private

Referenced by ball(), and id_to_index().

utility::vector1<core::id::AtomID> core::scoring::packing::PoseBalls::index_to_id_
private

Referenced by atomids(), and index_to_id().

utility::vector1<bool> core::scoring::packing::PoseBalls::is_heavy_
private

Referenced by is_heavy().

core::Size core::scoring::packing::PoseBalls::nballs_
private

Referenced by nballs(), and reset_surf().

utility::vector1<utility::vector1<uint> > core::scoring::packing::PoseBalls::nbhist_
private

Referenced by nbhist().

utility::vector1<std::string> core::scoring::packing::PoseBalls::res_name_
private

Referenced by res_name().

utility::vector1<core::Size> core::scoring::packing::PoseBalls::res_num_
private

Referenced by res_num().

utility::vector1<char> core::scoring::packing::PoseBalls::secstruct_
private

Referenced by secstruct().

utility::vector1<core::Real> core::scoring::packing::PoseBalls::smooth_nb_
private

Referenced by smooth_nb().

utility::vector1<utility::vector1<Real> > core::scoring::packing::PoseBalls::surf_
private

Referenced by reset_surf(), set_surf(), and surf().


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