protocols::qsar::qsarMap Class Reference

#include <qsarMap.hh>

Inheritance diagram for protocols::qsar::qsarMap:

Collaboration diagram for protocols::qsar::qsarMap:

Public Member Functions
virtual	~qsarMap ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. 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...
bool	fill_from_mol_data (core::chemical::sdf::MolData mol_data)
	initialize grid using data from the mol_data object attached to a residue (if availible) 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< qsarPointOP >	find_points_for_atom (core::Size const atom_id)
	return a vector of points associated with a given atom_id More...
utility::vector1< qsarPointOP >	find_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_

Detailed Description

Definition at line 63 of file qsarMap.hh.

Constructor & Destructor Documentation

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

virtual

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

Definition at line 28 of file qsarMap.cc.

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

Definition at line 65 of file qsarMap.cc.

Member Function Documentation

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

add a new qsar point to the map

Definition at line 128 of file qsarMap.cc.

References atom_map_, qsar_map_, and type_map_.

Referenced by fill_from_mol_data(), and fill_with_value().

void protocols::qsar::qsarMap::clear

(

)

clear the qsar map

Definition at line 147 of file qsarMap.cc.

References atom_map_, qsar_map_, and type_map_.

Referenced by fill_from_mol_data(), and fill_with_value().

bool protocols::qsar::qsarMap::fill_from_mol_data

(

core::chemical::sdf::MolData

mol_data)

initialize grid using data from the mol_data object attached to a residue (if availible)

Definition at line 95 of file qsarMap.cc.

References add_point(), clear(), core::chemical::sdf::MolData::get_mol_data_string_vector(), and residue_.

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

Definition at line 74 of file qsarMap.cc.

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

Definition at line 190 of file qsarMap.cc.

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;

Definition at line 207 of file qsarMap.cc.

References type_map_.

qsarPointOP protocols::qsar::qsarMap::get_point

(

std::string const

point_name)

return a point in the map from the point name

Definition at line 154 of file qsarMap.cc.

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

Definition at line 166 of file qsarMap.cc.

References atom_map_, and protocols::qsar::qsarMapTracer().

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

(

)

return the residue associated with the qsarMap

Definition at line 185 of file qsarMap.cc.

References residue_.

core::Size protocols::qsar::qsarMap::size

(

)

get size of map

Definition at line 69 of file qsarMap.cc.

References qsar_map_.

Member Data Documentation

std::multimap<core::Size,qsarPointOP> protocols::qsar::qsarMap::atom_map_

private

Definition at line 107 of file qsarMap.hh.

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

std::string protocols::qsar::qsarMap::map_name_

private

Definition at line 104 of file qsarMap.hh.

std::map<std::string,qsarPointOP> protocols::qsar::qsarMap::qsar_map_

private

Definition at line 105 of file qsarMap.hh.

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

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

private

Definition at line 109 of file qsarMap.hh.

Referenced by fill_from_mol_data(), fill_with_value(), and get_residue().

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

private

Definition at line 106 of file qsarMap.hh.

Referenced by add_point(), clear(), and find_points_of_type().

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

• src/protocols/qsar/qsarMap.hh
• src/protocols/qsar/qsarMap.cc