protocols::qsar::scoring_grid::LigandPropertyScore Class Reference

#include <LigandPropertyScore.hh>

Inheritance diagram for protocols::qsar::scoring_grid::LigandPropertyScore:

Public Member Functions
	LigandPropertyScore ()
virtual	~LigandPropertyScore ()
virtual void	parse_my_tag (utility::tag::TagCOP tag)
	a grid based on RosettaScripts input More...
virtual core::Real	score (core::conformation::UltraLightResidue const &residue, core::Real const max_score, qsarMapOP qsar_map)
	return the current score of an UltraLightResidue using the current grid More...
virtual core::Real	score (core::conformation::Residue const &residue, core::Real const max_score, qsarMapOP qsar_map)
	return the current score of a residue using the current grid More...
virtual std::string	get_type ()
	get the type of the grid More...
virtual utility::json_spirit::Value	serialize ()
	Serialize the GridBase object into a json_spirit Value. More...
virtual void	deserialize (utility::json_spirit::mObject data)
	deserialize a json spirit Value into a GridBase object More...
Public Member Functions inherited from protocols::qsar::scoring_grid::ConstantScoreBase
	ConstantScoreBase ()
virtual	~ConstantScoreBase ()
virtual void	initialize (core::Vector const &, core::Real, core::Real)
	initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). More...
virtual void	refresh (core::pose::Pose const &, core::Vector const &, core::Size const &)
	populate the grid with values based on a passed pose More...
virtual void	refresh (core::pose::Pose const &, core::Vector const &, utility::vector1< core::Size >)
	populate the grid with values based on a passed pose More...
virtual void	refresh (core::pose::Pose const &, core::Vector const &)
	populate the grid with values based on a passed pose More...
virtual core::Real	atom_score (core::conformation::UltraLightResidue const &, core::Size, qsarMapOP)
	return the current score of an atom using the current grid More...
virtual core::Real	atom_score (core::conformation::Residue const &, core::Size, qsarMapOP)
	return the current score of an atom using the current grid More...
virtual void	set_chain (char)
	set the chain the grid applies to More...
virtual void	dump_BRIX (std::string const &)
	output a BRIX formatted grid. This really does not work well but is being left for legacy purposes More...
virtual bool	is_in_grid (core::conformation::UltraLightResidue const &)
	determine if all residue atoms are in a grid More...
virtual bool	is_in_grid (core::conformation::Residue const &)
	determine if all residue atoms are in a grid More...
Public Member Functions inherited from protocols::qsar::scoring_grid::GridBase
	GridBase ()
virtual	~GridBase ()

Private Attributes
std::string	parameter_tag_

Constructor & Destructor Documentation

protocols::qsar::scoring_grid::LigandPropertyScore::LigandPropertyScore

(

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virtual protocols::qsar::scoring_grid::LigandPropertyScore::~LigandPropertyScore ( )

inlinevirtual

Member Function Documentation

void protocols::qsar::scoring_grid::LigandPropertyScore::deserialize ( utility::json_spirit::mObject  data )

virtual

deserialize a json spirit Value into a GridBase object

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

References parameter_tag_.

std::string protocols::qsar::scoring_grid::LigandPropertyScore::get_type ( )

virtual

get the type of the grid

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

Referenced by serialize().

void protocols::qsar::scoring_grid::LigandPropertyScore::parse_my_tag ( utility::tag::TagCOP  tag )

virtual

a grid based on RosettaScripts input

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

References parameter_tag_.

core::Real protocols::qsar::scoring_grid::LigandPropertyScore::score ( core::conformation::UltraLightResidue const &  residue, core::Real const  max_score, qsarMapOP  qsar_map  )

virtual

return the current score of an UltraLightResidue using the current grid

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

References parameter_tag_, and core::conformation::UltraLightResidue::residue().

core::Real protocols::qsar::scoring_grid::LigandPropertyScore::score ( core::conformation::Residue const &  residue, core::Real const  max_score, qsarMapOP  qsar_map  )

virtual

return the current score of a residue using the current grid

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

References core::chemical::ResidueType::get_numeric_property(), parameter_tag_, and core::conformation::Residue::type().

utility::json_spirit::Value protocols::qsar::scoring_grid::LigandPropertyScore::serialize ( )

virtual

Serialize the GridBase object into a json_spirit Value.

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

References get_type(), and parameter_tag_.

Member Data Documentation

std::string protocols::qsar::scoring_grid::LigandPropertyScore::parameter_tag_

private

Referenced by deserialize(), parse_my_tag(), score(), and serialize().

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

• src/protocols/qsar/scoring_grid/LigandPropertyScore.hh
• src/protocols/qsar/scoring_grid/LigandPropertyScore.cc