#include <EnzFilters.hh>

Inheritance diagram for protocols::enzdes::LigInterfaceEnergyFilter:

Collaboration diagram for protocols::enzdes::LigInterfaceEnergyFilter:

Public Types
typedef protocols::filters::Filter	Filter

typedef protocols::filters::FilterOP	FilterOP

typedef protocols::filters::Filters_map	Filters_map

Public Member Functions
	LigInterfaceEnergyFilter ()

	LigInterfaceEnergyFilter (core::scoring::ScoreFunctionOP scorefxn, core::Real const threshold, bool const include_cstE=false, core::Size const rb_jump=1, core::Real const interface_distance_cutoff=8.0)

	LigInterfaceEnergyFilter (LigInterfaceEnergyFilter const &init)

bool	apply (core::pose::Pose const &pose) const
	Returns true if the given pose passes the filter, false otherwise. More...

FilterOP	clone () const

FilterOP	fresh_instance () const

void	report (std::ostream &out, core::pose::Pose const &pose) const

core::Real	report_sm (core::pose::Pose const &pose) const
	used to report filter internals through a score or silent file More...

core::Real	compute (core::pose::Pose const &pose) const

core::Real	constraint_energy (core::pose::Pose const &pose, int which_res) const

virtual	~LigInterfaceEnergyFilter ()

void	parse_my_tag (utility::tag::TagPtr const tag, protocols::moves::DataMap &, Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const &pose)

virtual void	parse_def (utility::lua::LuaObject const &def, utility::lua::LuaObject const &score_fxns, utility::lua::LuaObject const &tasks)

Public Member Functions inherited from protocols::filters::Filter
	Filter ()

	Filter (std::string const &)

	Filter (Filter const &)

virtual	~Filter ()

virtual std::string	get_type () const

std::string	get_user_defined_name () const

void	set_user_defined_name (std::string const &name)

virtual void	clear ()
	used to clear internal variables if needed. Using fresh_instance is preferred since it's a pure virtual More...

virtual void	apply (core::io::serialization::PipeMap &pmap)

virtual void	score (core::io::serialization::PipeMap &pmap)

virtual core::Real	score (core::pose::Pose &pose)

virtual std::string	name () const

Private Attributes
core::scoring::ScoreFunctionOP	scorefxn_

core::Real	threshold_

bool	include_cstE_

core::Size	rb_jump_

core::Real	interface_distance_cutoff_

Additional Inherited Members
Protected Attributes inherited from protocols::filters::Filter
std::string	scorename_

Detailed Description

Definition at line 103 of file EnzFilters.hh.

Member Typedef Documentation

typedef protocols::filters::Filter protocols::enzdes::LigInterfaceEnergyFilter::Filter

Definition at line 107 of file EnzFilters.hh.

typedef protocols::filters::FilterOP protocols::enzdes::LigInterfaceEnergyFilter::FilterOP

Definition at line 108 of file EnzFilters.hh.

typedef protocols::filters::Filters_map protocols::enzdes::LigInterfaceEnergyFilter::Filters_map

Definition at line 109 of file EnzFilters.hh.

Constructor & Destructor Documentation

protocols::enzdes::LigInterfaceEnergyFilter::LigInterfaceEnergyFilter ( )

inline

Definition at line 112 of file EnzFilters.hh.

Referenced by clone(), and fresh_instance().

protocols::enzdes::LigInterfaceEnergyFilter::LigInterfaceEnergyFilter	(	core::scoring::ScoreFunctionOP	scorefxn,
		core::Real const	threshold,
		bool const	include_cstE = `false`,
		core::Size const	rb_jump = `1`,
		core::Real const	interface_distance_cutoff = `8.0`
	)

Definition at line 288 of file EnzFilters.cc.

References protocols::enzdes::enzutil::enable_constraint_scoreterms(), and scorefxn_.

protocols::enzdes::LigInterfaceEnergyFilter::LigInterfaceEnergyFilter ( LigInterfaceEnergyFilter const & init)

Definition at line 296 of file EnzFilters.cc.

References scorefxn_.

protocols::enzdes::LigInterfaceEnergyFilter::~LigInterfaceEnergyFilter ( )

virtual

Definition at line 449 of file EnzFilters.cc.

Member Function Documentation

bool protocols::enzdes::LigInterfaceEnergyFilter::apply ( core::pose::Pose const & pose) const

virtual

Returns true if the given pose passes the filter, false otherwise.

Implements protocols::filters::Filter.

Definition at line 306 of file EnzFilters.cc.

References compute(), core::pose::Pose::conformation(), core::conformation::Conformation::num_chains(), threshold_, and protocols::enzdes::TR().

FilterOP protocols::enzdes::LigInterfaceEnergyFilter::clone ( ) const

inlinevirtual

Implements protocols::filters::Filter.

Definition at line 120 of file EnzFilters.hh.

References LigInterfaceEnergyFilter().

core::Real protocols::enzdes::LigInterfaceEnergyFilter::compute ( core::pose::Pose const & pose) const

Definition at line 383 of file EnzFilters.cc.

References constraint_energy(), protocols::enzdes::enzutil::enable_constraint_scoreterms(), protocols::ligand_docking::LigandBaseProtocol::get_ligand_id(), include_cstE_, scorefxn_, protocols::enzdes::TR(), and core::pose::Pose::update_residue_neighbors().

Referenced by apply(), and report_sm().

core::Real protocols::enzdes::LigInterfaceEnergyFilter::constraint_energy	(	core::pose::Pose const &	pose,
		int	which_res
	)		const

Definition at line 403 of file EnzFilters.cc.

References core::scoring::angle_constraint, core::scoring::atom_pair_constraint, core::scoring::coordinate_constraint, core::scoring::dihedral_constraint, core::pose::Pose::energies(), core::scoring::Energies::residue_total_energies(), core::scoring::Energies::total_energies(), and core::scoring::Energies::weights().

Referenced by compute(), protocols::enzdes::EnzScoreFilter::compute(), and report().

FilterOP protocols::enzdes::LigInterfaceEnergyFilter::fresh_instance ( ) const

inlinevirtual

Implements protocols::filters::Filter.

Definition at line 123 of file EnzFilters.hh.

References LigInterfaceEnergyFilter().

void protocols::enzdes::LigInterfaceEnergyFilter::parse_def	(	utility::lua::LuaObject const &	def,
		utility::lua::LuaObject const &	score_fxns,
		utility::lua::LuaObject const &	tasks
	)

virtual

Reimplemented from protocols::filters::Filter.

Definition at line 433 of file EnzFilters.cc.

References include_cstE_, interface_distance_cutoff_, protocols::elscripts::parse_scoredef(), rb_jump_, scorefxn_, and threshold_.

void protocols::enzdes::LigInterfaceEnergyFilter::parse_my_tag	(	utility::tag::TagPtr const	tag,
		protocols::moves::DataMap &	data,
		Filters_map const &	,
		protocols::moves::Movers_map const &	,
		core::pose::Pose const &	pose
	)