#include <InterfaceScoreCalculator.hh>

Inheritance diagram for protocols::ligand_docking::InterfaceScoreCalculator:

Public Types
typedef std::map< std::string, core::Real >	StringRealMap

Public Types inherited from protocols::moves::Mover
typedef utility::tag::TagCOP	TagCOP

typedef core::pose::Pose	Pose

typedef core::pose::PoseCOP	PoseCOP

typedef std::list< std::string >	Strings

Public Member Functions
	InterfaceScoreCalculator ()

	~InterfaceScoreCalculator () override

	InterfaceScoreCalculator (InterfaceScoreCalculator const &that)

protocols::moves::MoverOP	clone () const override
	Return a clone of the Mover object. More...

protocols::moves::MoverOP	fresh_instance () const override
	Generates a new Mover object freshly created with the default ctor. More...

void	chains (std::vector< std::string > const &chains)

void	set_native (core::pose::PoseOP setting)

void	native_ensemble_best (bool setting)

void	score_fxn (core::scoring::ScoreFunctionOP const &score_fxn)

void	grid_set_prototype (protocols::qsar::scoring_grid::GridSetCOP grid_prototype)

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &) override
	parse XML (specifically in the context of the parser/scripting scheme) More...

void	apply (core::pose::Pose &pose) override
	Main Method. More...

std::string	get_name () const override
	Each derived class must specify its name. The class name. More...

void	provide_citation_info (basic::citation_manager::CitationCollectionList &) const override
	Provide the citation. More...

Public Member Functions inherited from protocols::moves::Mover
	Mover ()

virtual MoverOP	create ()

MoverCOP	get_self_ptr () const

MoverOP	get_self_ptr ()

MoverCAP	get_self_weak_ptr () const

MoverAP	get_self_weak_ptr ()

	Mover (std::string const &type_name)
	sets the type for a mover; name_ has been removed (2010/05/14) More...

virtual void	test_move (Pose &pose)
	: Unit test support function. Apply one move to a given pose. Allows extra test specific functions to be called before applying More...

virtual bool	reinitialize_for_each_job () const
	Inform the Job Distributor (August '08 vintage) whether this object needs to be freshly regenerated on each use. More...

virtual bool	reinitialize_for_new_input () const
	Inform the Job Distributor (August '08 vintage) whether this object needs to be regenerated when the input pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose). More...

MoverStatus	get_last_move_status () const
	end parser interface, start Job Distributor interface///////////// More...

void	reset_status ()
	resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s. More...

virtual core::pose::PoseOP	get_additional_output ()
	Mechanism by which a mover may return multiple output poses from a single input pose. More...

void	set_type (std::string const &setting)
	Set the 'type' string. More...

std::string	get_type () const

void	type (const std::string &type_in)
	Set the 'type' string. More...

std::string const &	type () const
	Get the set 'type' string. More...

virtual void	set_input_pose (PoseCOP pose)
	setter for poses contained for rms More...

virtual void	set_native_pose (PoseCOP pose)
	setter for native poses contained for rms -— we should get rid of this method? it is widely used, but a bit unsafe More...

PoseCOP	get_input_pose () const

PoseCOP	get_native_pose () const

void	set_current_job (protocols::jobdist::BasicJobCOP job)

jobdist::BasicJobCOP	get_current_job () const

virtual void	set_current_tag (std::string const &new_tag)

std::string	get_current_tag () const
	A tag is a unique identifier used to identify structures produced by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor. More...

virtual void	show (std::ostream &output=std::cout) const
	Outputs details about the Mover, including current settings. More...

virtual core::Real	last_proposal_density_ratio ()

virtual void	clear_info ()
	Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file. More...

virtual Strings &	info ()
	non-const accessor More...

virtual Strings const &	info () const
	const accessor More...

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

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

Static Public Member Functions inherited from protocols::moves::Mover
static std::string	name ()

static void	register_options ()
	Overload this static method if you access options within the mover. More...

Private Member Functions
StringRealMap	get_scores (core::pose::Pose &pose) const

StringRealMap	get_ligand_docking_scores (core::pose::Pose const &after) const
	For multiple ligands, append ligand docking scores for each ligand. More...

StringRealMap	get_ligand_docking_scores (char chain, core::pose::Pose const &after) const
	Scores to be output that aren't normal scorefunction terms. More...

Private Attributes
utility::vector1< std::string >	chains_

core::pose::PoseOP	native_

bool	native_ensemble_best_

core::scoring::ScoreFunctionOP	score_fxn_

protocols::qsar::scoring_grid::ScoreNormalizationOP	normalization_function_

bool	compute_grid_scores_

protocols::qsar::scoring_grid::GridSetCOP	grid_set_prototype_

std::string	prefix_

bool	score_in_mem_

Additional Inherited Members
Protected Member Functions inherited from protocols::moves::Mover
void	set_last_move_status (MoverStatus status)
	nonvirtual setter for MoverStatus last_status_. Protected means that only the mover itself will be able to change its own status. The job distributor (august 08 vintage) is aware of status set with this function and will do what the MoverStatus says. More...

Member Typedef Documentation

typedef std::map< std::string, core::Real > protocols::ligand_docking::InterfaceScoreCalculator::StringRealMap

Constructor & Destructor Documentation

protocols::ligand_docking::InterfaceScoreCalculator::InterfaceScoreCalculator ( )

protocols::ligand_docking::InterfaceScoreCalculator::~InterfaceScoreCalculator ( )

overridedefault

protocols::ligand_docking::InterfaceScoreCalculator::InterfaceScoreCalculator ( InterfaceScoreCalculator const & that )

default

Member Function Documentation

void protocols::ligand_docking::InterfaceScoreCalculator::apply ( core::pose::Pose & )

overridevirtual

Main Method.

Implements protocols::moves::Mover.

References protocols::jd2::add_string_real_pair_to_current_job(), get_ligand_docking_scores(), get_scores(), protocols::jd2::get_string_string_pairs_from_current_job(), native_, core::import_pose::PDB_file, and core::import_pose::pose_from_file().

void protocols::ligand_docking::InterfaceScoreCalculator::chains ( std::vector< std::string > const & chains )

References chains_.

protocols::moves::MoverOP protocols::ligand_docking::InterfaceScoreCalculator::clone ( ) const

overridevirtual

Return a clone of the Mover object.

clone is meant to return an OP'ed deep copy of this object. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function.

Reimplemented from protocols::moves::Mover.

protocols::moves::MoverOP protocols::ligand_docking::InterfaceScoreCalculator::fresh_instance ( ) const

overridevirtual

Generates a new Mover object freshly created with the default ctor.

fresh_instance is meant to return a new object of this class, created with the default constructor. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function. This is used by the August 08 job distributor.

Reimplemented from protocols::moves::Mover.

InterfaceScoreCalculator::StringRealMap protocols::ligand_docking::InterfaceScoreCalculator::get_ligand_docking_scores ( core::pose::Pose const & after ) const

private

For multiple ligands, append ligand docking scores for each ligand.

References chains_, protocols::ligand_docking::get_interface_deltas(), core::pose::has_chain(), native_, normalization_function_, prefix_, score_fxn_, score_in_mem_, core::id::to_string(), and protocols::ligand_docking::TR().

Referenced by apply().

InterfaceScoreCalculator::StringRealMap protocols::ligand_docking::InterfaceScoreCalculator::get_ligand_docking_scores	(	char	chain,
		core::pose::Pose const &	after
	)		const

private

Scores to be output that aren't normal scorefunction terms.

References compute_grid_scores_, protocols::ligand_docking::get_ligand_grid_scores(), protocols::ligand_docking::get_ligand_RMSDs(), protocols::ligand_docking::get_ligand_travel(), protocols::ligand_docking::get_radius_of_gyration(), grid_set_prototype_, core::pose::has_chain(), native_, native_ensemble_best_, normalization_function_, prefix_, and core::id::to_string().

std::string protocols::ligand_docking::InterfaceScoreCalculator::get_name ( ) const

overridevirtual

Each derived class must specify its name. The class name.

Implements protocols::moves::Mover.

References mover_name().

InterfaceScoreCalculator::StringRealMap protocols::ligand_docking::InterfaceScoreCalculator::get_scores ( core::pose::Pose & pose ) const

private

References core::pose::Pose::energies(), core::scoring::n_score_types, core::scoring::name_from_score_type(), prefix_, score_fxn_, core::scoring::Energies::total_energies(), and core::scoring::total_score.

Referenced by apply().

void protocols::ligand_docking::InterfaceScoreCalculator::grid_set_prototype ( protocols::qsar::scoring_grid::GridSetCOP grid_prototype )

References compute_grid_scores_, and grid_set_prototype_.

std::string protocols::ligand_docking::InterfaceScoreCalculator::mover_name ( )

static

Referenced by get_name(), protocols::ligand_docking::InterfaceScoreCalculatorCreator::keyname(), and provide_xml_schema().

void protocols::ligand_docking::InterfaceScoreCalculator::native_ensemble_best ( bool setting )

inline

References native_ensemble_best_.

Referenced by parse_my_tag().

void protocols::ligand_docking::InterfaceScoreCalculator::parse_my_tag	(	utility::tag::TagCOP	tag,
		basic::datacache::DataMap &	datamap
	)

overridevirtual

parse XML (specifically in the context of the parser/scripting scheme)

Reimplemented from protocols::moves::Mover.

References chains_, compute_grid_scores_, protocols::qsar::scoring_grid::get_score_normalization_function(), grid_set_prototype_, protocols::moves::Mover::name(), native_, native_ensemble_best(), normalization_function_, protocols::qsar::scoring_grid::parse_optional_grid_set_from_tag(), core::import_pose::PDB_file, core::import_pose::pose_from_file(), prefix_, score_fxn_, and score_in_mem_.

void protocols::ligand_docking::InterfaceScoreCalculator::provide_citation_info ( basic::citation_manager::CitationCollectionList & citations ) const

overridevirtual

Provide the citation.

Reimplemented from protocols::moves::Mover.

void protocols::ligand_docking::InterfaceScoreCalculator::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

References protocols::qsar::scoring_grid::attributes_for_parse_grid_set_from_tag(), mover_name(), and protocols::moves::xsd_type_definition_w_attributes().

Referenced by protocols::ligand_docking::InterfaceScoreCalculatorCreator::provide_xml_schema().

void protocols::ligand_docking::InterfaceScoreCalculator::score_fxn ( core::scoring::ScoreFunctionOP const & score_fxn )

References score_fxn_.

void protocols::ligand_docking::InterfaceScoreCalculator::set_native ( core::pose::PoseOP setting )

inline

References native_.