#include <LigandPropertyScore.hh>

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

Public Member Functions
	LigandPropertyScore ()

	~LigandPropertyScore () override

GridBaseOP	clone () const override
	Make a copy of the grid, respecting the subclassing. More...

void	parse_my_tag (utility::tag::TagCOP tag) override
	a grid based on RosettaScripts input More...

core::Real	score (core::conformation::UltraLightResidue const &residue, core::Real const max_score, qsarMapCOP qsar_map) const override
	return the current score of an UltraLightResidue using the current grid More...

core::Real	score (core::conformation::Residue const &residue, core::Real const max_score, qsarMapCOP qsar_map) const override
	return the current score of a residue using the current grid More...

std::string	get_type () const override
	get the type of the grid More...

utility::json_spirit::Value	serialize () const override
	Serialize the GridBase object into a json_spirit Value. More...

void	deserialize (utility::json_spirit::mObject data) override
	deserialize a json spirit Value into a GridBase object More...

void	show (std::ostream &out) const override
	Print a brief summary about this grid to the provided output stream. More...

std::string	hash_fingerprint () const override
	Return a string representing the settings which don't change based on reinitialization. More...

Public Member Functions inherited from protocols::qsar::scoring_grid::ConstantScoreBase
	ConstantScoreBase ()

	~ConstantScoreBase () override

void	initialize (core::Vector const &, core::Real, core::Real) override
	initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). More...

void	refresh (core::pose::Pose const &, core::Vector const &, core::Size const &) override
	populate the grid with values based on a passed pose More...

void	refresh (core::pose::Pose const &, core::Vector const &, utility::vector1< core::Size >) override
	populate the grid with values based on a passed pose More...

void	refresh (core::pose::Pose const &, core::Vector const &) override
	populate the grid with values based on a passed pose More...

core::Real	atom_score (core::conformation::UltraLightResidue const &, core::Size, qsarMapCOP) const override
	return the current score of an atom using the current grid More...

core::Real	atom_score (core::conformation::Residue const &, core::Size, qsarMapCOP) const override
	return the current score of an atom using the current grid More...

void	set_chain (char) override
	set the chain the grid applies to More...

void	dump_BRIX (std::string const &) const override
	output a BRIX formatted grid. This really does not work well but is being left for legacy purposes More...

bool	is_in_grid (core::conformation::UltraLightResidue const &) const override
	determine if all residue atoms are in a grid More...

bool	is_in_grid (core::conformation::Residue const &) const override
	determine if all residue atoms are in a grid More...

Public Member Functions inherited from protocols::qsar::scoring_grid::GridBase
	GridBase ()

	~GridBase () override

Static Public Member Functions
static std::string	grid_name ()

static void	provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)

Private Attributes
std::string	parameter_tag_

Constructor & Destructor Documentation

protocols::qsar::scoring_grid::LigandPropertyScore::LigandPropertyScore ( )

default

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

inlineoverride

Member Function Documentation

GridBaseOP protocols::qsar::scoring_grid::LigandPropertyScore::clone ( ) const

overridevirtual

Make a copy of the grid, respecting the subclassing.

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

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

overridevirtual

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 ( ) const

overridevirtual

get the type of the grid

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

References grid_name().

Referenced by serialize().

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

static

Referenced by get_type(), hash_fingerprint(), protocols::qsar::scoring_grid::LigandPropertyScoreCreator::keyname(), and provide_xml_schema().

std::string protocols::qsar::scoring_grid::LigandPropertyScore::hash_fingerprint ( ) const

overridevirtual

Return a string representing the settings which don't change based on reinitialization.

Implements protocols::qsar::scoring_grid::GridBase.

References grid_name(), and parameter_tag_.

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

overridevirtual

a grid based on RosettaScripts input

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

References parameter_tag_.

void protocols::qsar::scoring_grid::LigandPropertyScore::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

References grid_name(), and protocols::qsar::scoring_grid::xsd_type_definition_w_attributes().

Referenced by protocols::qsar::scoring_grid::LigandPropertyScoreCreator::provide_xml_schema().

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

overridevirtual

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,
		qsarMapCOP	qsar_map
	)		const