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Public Member Functions | Private Attributes | List of all members
protocols::qsar::qsarMap Class Reference

#include <qsarMap.hh>

Inheritance diagram for protocols::qsar::qsarMap:
Inheritance graph
[legend]

Public Member Functions

 ~qsarMap () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
 
 qsarMap (std::string map_name, core::conformation::ResidueOP residue)
 
core::Size size ()
 get size of map More...
 
void fill_with_value (core::Size value, utility::vector1< std::string > grids_to_use)
 initialize grid so that every point has a constant value for every atom and every qsarType. mostly for debugging More...
 
void add_point (std::string point_name, qsarPointOP new_point)
 add a new qsar point to the map More...
 
void clear ()
 clear the qsar map More...
 
qsarPointOP get_point (std::string const &point_name)
 return a point in the map from the point name More...
 
qsarPointOP get_point (core::Size const atom_id, std::string const &type)
 return a point in the map from the atom_id and qsarType More...
 
core::conformation::ResidueOP get_residue ()
 return the residue associated with the qsarMap More...
 
utility::vector1< qsarPointOPfind_points_for_atom (core::Size const atom_id)
 return a vector of points associated with a given atom_id More...
 
utility::vector1< qsarPointOPfind_points_of_type (std::string const &type)
 return a vector of all points associated with a given qsarType; More...
 

Private Attributes

std::string map_name_
 
std::map< std::string,
qsarPointOP
qsar_map_
 
std::multimap< std::string,
qsarPointOP
type_map_
 
std::multimap< core::Size,
qsarPointOP
atom_map_
 
core::conformation::ResidueOP residue_
 

Constructor & Destructor Documentation

protocols::qsar::qsarMap::~qsarMap ( )
overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

protocols::qsar::qsarMap::qsarMap ( std::string  map_name,
core::conformation::ResidueOP  residue 
)

Member Function Documentation

void protocols::qsar::qsarMap::add_point ( std::string  point_name,
qsarPointOP  new_point 
)

add a new qsar point to the map

References atom_map_, qsar_map_, and type_map_.

Referenced by fill_with_value().

void protocols::qsar::qsarMap::clear ( )

clear the qsar map

References atom_map_, qsar_map_, and type_map_.

Referenced by fill_with_value().

void protocols::qsar::qsarMap::fill_with_value ( core::Size  value,
utility::vector1< std::string >  grids_to_use 
)

initialize grid so that every point has a constant value for every atom and every qsarType. mostly for debugging

References add_point(), clear(), and residue_.

utility::vector1< qsarPointOP > protocols::qsar::qsarMap::find_points_for_atom ( core::Size const  atom_id)

return a vector of points associated with a given atom_id

References atom_map_.

utility::vector1< qsarPointOP > protocols::qsar::qsarMap::find_points_of_type ( std::string const &  type)

return a vector of all points associated with a given qsarType;

References type_map_.

qsarPointOP protocols::qsar::qsarMap::get_point ( std::string const &  point_name)

return a point in the map from the point name

References qsar_map_.

qsarPointOP protocols::qsar::qsarMap::get_point ( core::Size const  atom_id,
std::string const &  type 
)

return a point in the map from the atom_id and qsarType

References atom_map_.

core::conformation::ResidueOP protocols::qsar::qsarMap::get_residue ( )

return the residue associated with the qsarMap

References residue_.

core::Size protocols::qsar::qsarMap::size ( )

get size of map

References qsar_map_.

Member Data Documentation

std::multimap<core::Size,qsarPointOP> protocols::qsar::qsarMap::atom_map_
private
std::string protocols::qsar::qsarMap::map_name_
private
std::map<std::string,qsarPointOP> protocols::qsar::qsarMap::qsar_map_
private

Referenced by add_point(), clear(), get_point(), and size().

core::conformation::ResidueOP protocols::qsar::qsarMap::residue_
private

Referenced by fill_with_value(), and get_residue().

std::multimap<std::string, qsarPointOP> protocols::qsar::qsarMap::type_map_
private

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