#include <ConstantScoreBase.hh>

Public Member Functions
	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 void	parse_my_tag (utility::tag::TagCOP tag)=0
	a grid based on RosettaScripts input More...

virtual core::Real	score (core::conformation::UltraLightResidue const &residue, core::Real const max_score, qsarMapOP qsar_map)=0
	return the current score of an UltraLightResidue using the current grid 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	score (core::conformation::Residue const &residue, core::Real const max_score, qsarMapOP qsar_map)=0
	return the current score of a residue 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 std::string	get_type ()=0
	get the type of the 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 utility::json_spirit::Value	serialize ()=0
	Serialize the GridBase object into a json_spirit Value. More...

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

Constructor & Destructor Documentation

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

inline

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

inlinevirtual

Member Function Documentation

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

inlinevirtual

return the current score of an atom using the current grid

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

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

inlinevirtual

return the current score of an atom using the current grid

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

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

pure virtual

deserialize a json spirit Value into a GridBase object

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

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

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

inlinevirtual

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

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

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

pure virtual

get the type of the grid

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

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

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

inlinevirtual

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

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

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

inlinevirtual

determine if all residue atoms are in a grid

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

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

inlinevirtual

determine if all residue atoms are in a grid

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

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

pure virtual

a grid based on RosettaScripts input

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

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

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

inlinevirtual

populate the grid with values based on a passed pose

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

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

inlinevirtual

populate the grid with values based on a passed pose

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

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

inlinevirtual

populate the grid with values based on a passed pose

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

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

pure virtual

return the current score of an UltraLightResidue using the current grid

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

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

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

pure 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.

virtual utility::json_spirit::Value protocols::qsar::scoring_grid::ConstantScoreBase::serialize ( )

pure virtual

Serialize the GridBase object into a json_spirit Value.

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

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

virtual void protocols::qsar::scoring_grid::ConstantScoreBase::set_chain ( char )

inlinevirtual

set the chain the grid applies to

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

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

symlinks/rosetta/src/protocols/qsar/scoring_grid/ConstantScoreBase.hh

Public Member Functions

Constructor & Destructor Documentation

Member Function Documentation