#include <ConstantScoreBase.hh>

Inheritance diagram for protocols::qsar::scoring_grid::ConstantScoreBase:

[legend]

Public Member Functions
	ConstantScoreBase ()

	~ConstantScoreBase () override

GridBaseOP	clone () const override=0
	Make a copy of the grid, respecting the subclassing. More...

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...

void	parse_my_tag (utility::tag::TagCOP tag) override=0
	@setup 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=0
	return the current score of an UltraLightResidue using the current grid 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	score (core::conformation::Residue const &residue, core::Real const max_score, qsarMapCOP qsar_map) const override=0
	return the current score of a residue 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...

std::string	get_type () const override=0
	get the type of the 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...

utility::json_spirit::Value	serialize () const override=0
	Serialize the GridBase object into a json_spirit Value. More...

void	deserialize (utility::json_spirit::mObject data) override=0
	deserialize a json spirit Value into a GridBase object 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...

void	show (std::ostream &out) const override=0
	Print a brief summary about this grid to the provided output stream. More...

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

	~GridBase () override

virtual std::string	hash_fingerprint () const =0
	Return a string representing the settings which don't change based on reinitialization. More...

Constructor & Destructor Documentation

◆ ConstantScoreBase()

protocols::qsar::scoring_grid::ConstantScoreBase::ConstantScoreBase ( )

inline

◆ ~ConstantScoreBase()

protocols::qsar::scoring_grid::ConstantScoreBase::~ConstantScoreBase ( )

inlineoverride

Member Function Documentation

◆ atom_score() [1/2]

core::Real protocols::qsar::scoring_grid::ConstantScoreBase::atom_score	(	core::conformation::Residue const &	,
		core::Size	,
		qsarMapCOP
	)		const

inlineoverridevirtual

return the current score of an atom using the current grid

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

◆ atom_score() [2/2]

core::Real protocols::qsar::scoring_grid::ConstantScoreBase::atom_score	(	core::conformation::UltraLightResidue const &	,
		core::Size	,
		qsarMapCOP
	)		const

inlineoverridevirtual

return the current score of an atom using the current grid

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

◆ clone()

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

overridepure virtual

Make a copy of the grid, respecting the subclassing.

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

Implemented in protocols::qsar::scoring_grid::LigandPropertyScore.

◆ deserialize()

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

overridepure virtual

deserialize a json spirit Value into a GridBase object

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

Implemented in protocols::qsar::scoring_grid::LigandPropertyScore.

◆ dump_BRIX()

void protocols::qsar::scoring_grid::ConstantScoreBase::dump_BRIX ( std::string const & ) const

inlineoverridevirtual

output a BRIX formatted grid. This really does not work well but is being left for legacy purposes

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

◆ get_type()

std::string protocols::qsar::scoring_grid::ConstantScoreBase::get_type ( ) const

overridepure virtual

get the type of the grid

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

Implemented in protocols::qsar::scoring_grid::LigandPropertyScore.

◆ initialize()

void protocols::qsar::scoring_grid::ConstantScoreBase::initialize	(	core::Vector const &	,
		core::Real	,
		core::Real
	)

inlineoverridevirtual

initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms).

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

◆ is_in_grid() [1/2]

bool protocols::qsar::scoring_grid::ConstantScoreBase::is_in_grid ( core::conformation::Residue const & ) const

inlineoverridevirtual

determine if all residue atoms are in a grid

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

◆ is_in_grid() [2/2]

bool protocols::qsar::scoring_grid::ConstantScoreBase::is_in_grid ( core::conformation::UltraLightResidue const & ) const

inlineoverridevirtual

determine if all residue atoms are in a grid

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

◆ parse_my_tag()

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

overridepure virtual

@setup a grid based on RosettaScripts input

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

Implemented in protocols::qsar::scoring_grid::LigandPropertyScore.

◆ refresh() [1/3]

void protocols::qsar::scoring_grid::ConstantScoreBase::refresh	(	core::pose::Pose const &	,
		core::Vector const &
	)

inlineoverridevirtual

populate the grid with values based on a passed pose

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

◆ refresh() [2/3]

void protocols::qsar::scoring_grid::ConstantScoreBase::refresh	(	core::pose::Pose const &	,
		core::Vector const &	,
		core::Size const &
	)

inlineoverridevirtual

populate the grid with values based on a passed pose

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

◆ refresh() [3/3]

void protocols::qsar::scoring_grid::ConstantScoreBase::refresh	(	core::pose::Pose const &	,
		core::Vector const &	,
		utility::vector1< core::Size >
	)

inlineoverridevirtual

populate the grid with values based on a passed pose

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

◆ score() [1/2]

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

overridepure virtual

return the current score of a residue using the current grid

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

Implemented in protocols::qsar::scoring_grid::LigandPropertyScore.

◆ score() [2/2]

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