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Public Member Functions | Static Public Member Functions | Private Member Functions | Private Attributes | List of all members
protocols::pockets::SmallMol Class Reference

#include <GenPharmacophore.hh>

Public Member Functions

 SmallMol ()
 
 SmallMol (const SmallMol &other)
 
 SmallMol (SmallMol &&)=default
 
SmallMoloperator= (SmallMol &&)=default
 
SmallMoloperator= (SmallMol const &rhs)
 
 ~SmallMol ()
 
void add_atom (std::string line)
 
void update_center ()
 
void set_name (std::string name)
 
std::string get_name ()
 
int numberOfAtoms () const
 
std::vector< std::vector
< core::Real > > const & 
get_coordinates ()
 
void printCoordinates () const
 
void printContent () const
 
std::string getContent () const
 
core::Real get_rmsd ()
 
core::Real get_center (int c)
 
core::Real cal_distance (SmallMol *other)
 
core::Real cal_min_dist (SmallMol *other)
 
bool operator< (const SmallMol &other) const
 
SmallMolfindRoot ()
 
bool connected (SmallMol *m)
 
void connect (SmallMol *m)
 
int get_size ()
 
void set_size (int t)
 
SmallMolget_parent ()
 
void set_parent (SmallMol *p)
 
SmallMolget_root ()
 
bool get_visited ()
 
void set_visited (bool v)
 

Static Public Member Functions

static core::Real calRMSD (SmallMol &mol1, SmallMol &mol2)
 

Private Member Functions

std::vector< std::string > tokenize_connected (std::vector< std::string > &fields)
 

Private Attributes

std::string molName
 
std::string pdbContent
 
std::vector< std::vector
< core::Real > > 
coordinates
 
core::Real rmsd
 
std::vector< core::Realcen
 
int s
 
SmallMolparent
 
bool visited
 

Constructor & Destructor Documentation

protocols::pockets::SmallMol::SmallMol ( )
inline
protocols::pockets::SmallMol::SmallMol ( const SmallMol other)
protocols::pockets::SmallMol::SmallMol ( SmallMol &&  )
default
protocols::pockets::SmallMol::~SmallMol ( )
default

Member Function Documentation

void protocols::pockets::SmallMol::add_atom ( std::string  line)
core::Real protocols::pockets::SmallMol::cal_distance ( SmallMol other)

References get_center().

core::Real protocols::pockets::SmallMol::cal_min_dist ( SmallMol other)
core::Real protocols::pockets::SmallMol::calRMSD ( SmallMol mol1,
SmallMol mol2 
)
static
void protocols::pockets::SmallMol::connect ( SmallMol m)
bool protocols::pockets::SmallMol::connected ( SmallMol m)
SmallMol * protocols::pockets::SmallMol::findRoot ( )
core::Real protocols::pockets::SmallMol::get_center ( int  c)

References core::pack::dunbrack::c.

Referenced by cal_distance().

std::vector< std::vector<core::Real> > const& protocols::pockets::SmallMol::get_coordinates ( )
inline

References coordinates.

Referenced by cal_min_dist().

std::string protocols::pockets::SmallMol::get_name ( )
inline

References molName.

SmallMol* protocols::pockets::SmallMol::get_parent ( )
inline

References parent.

Referenced by findRoot().

core::Real protocols::pockets::SmallMol::get_rmsd ( )
inline

References rmsd.

SmallMol* protocols::pockets::SmallMol::get_root ( )
inline
int protocols::pockets::SmallMol::get_size ( )
inline

References s.

Referenced by connect().

bool protocols::pockets::SmallMol::get_visited ( )
inline
string protocols::pockets::SmallMol::getContent ( ) const
int protocols::pockets::SmallMol::numberOfAtoms ( ) const
inline

References coordinates.

bool protocols::pockets::SmallMol::operator< ( const SmallMol other) const
inline

References rmsd.

SmallMol& protocols::pockets::SmallMol::operator= ( SmallMol &&  )
default
SmallMol& protocols::pockets::SmallMol::operator= ( SmallMol const &  rhs)
inline

References core::id::swap().

void protocols::pockets::SmallMol::printContent ( ) const
void protocols::pockets::SmallMol::printCoordinates ( ) const
void protocols::pockets::SmallMol::set_name ( std::string  name)
inline
void protocols::pockets::SmallMol::set_parent ( SmallMol p)
inline

References parent.

Referenced by connect().

void protocols::pockets::SmallMol::set_size ( int  t)
inline

References s, and protocols::hybridization::t.

Referenced by connect().

void protocols::pockets::SmallMol::set_visited ( bool  v)
inline
std::vector<std::string> protocols::pockets::SmallMol::tokenize_connected ( std::vector< std::string > &  fields)
private
void protocols::pockets::SmallMol::update_center ( )

Member Data Documentation

std::vector<core::Real> protocols::pockets::SmallMol::cen
private
std::vector< std::vector<core::Real> > protocols::pockets::SmallMol::coordinates
private
std::string protocols::pockets::SmallMol::molName
private

Referenced by get_name(), and set_name().

SmallMol* protocols::pockets::SmallMol::parent
private

Referenced by get_parent(), and set_parent().

std::string protocols::pockets::SmallMol::pdbContent
private
core::Real protocols::pockets::SmallMol::rmsd
private

Referenced by calRMSD(), get_rmsd(), and operator<().

int protocols::pockets::SmallMol::s
private

Referenced by get_size(), and set_size().

bool protocols::pockets::SmallMol::visited
private

Referenced by get_visited(), and set_visited().


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