#include <EnzFilters.hh>

Inheritance diagram for protocols::enzdes::RepackWithoutLigandFilter:

Collaboration diagram for protocols::enzdes::RepackWithoutLigandFilter:

Public Types
typedef protocols::filters::Filter	Filter

typedef protocols::filters::FilterOP	FilterOP

typedef protocols::filters::Filters_map	Filters_map

Public Member Functions
	RepackWithoutLigandFilter ()

	RepackWithoutLigandFilter (core::scoring::ScoreFunctionOP scorefxn, core::Real rms_thresh, core::Real energy_thresh, utility::vector1< core::Size > rms_target_res)

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

virtual	~RepackWithoutLigandFilter ()

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)

void	set_scorefxn (core::scoring::ScoreFunctionOP scorefxn)

void	set_cstid_list (std::string setting)

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

virtual std::string	name () const

Private Attributes
core::scoring::ScoreFunctionOP	scorefxn_

core::Real	rms_threshold_

core::Real	energy_threshold_

bool	calc_dE_

bool	calc_rms_

bool	use_cstids_

bool	rms_all_rpked_

std::string	cstid_list_

utility::vector1< core::Size >	target_res_

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

Detailed Description

Definition at line 216 of file EnzFilters.hh.

Member Typedef Documentation

typedef protocols::filters::Filter protocols::enzdes::RepackWithoutLigandFilter::Filter

Definition at line 220 of file EnzFilters.hh.

typedef protocols::filters::FilterOP protocols::enzdes::RepackWithoutLigandFilter::FilterOP

Definition at line 221 of file EnzFilters.hh.

typedef protocols::filters::Filters_map protocols::enzdes::RepackWithoutLigandFilter::Filters_map

Definition at line 222 of file EnzFilters.hh.

Constructor & Destructor Documentation

protocols::enzdes::RepackWithoutLigandFilter::RepackWithoutLigandFilter ( )

inline

Definition at line 225 of file EnzFilters.hh.

Referenced by clone(), and fresh_instance().

protocols::enzdes::RepackWithoutLigandFilter::RepackWithoutLigandFilter	(	core::scoring::ScoreFunctionOP	scorefxn,
		core::Real	rms_thresh,
		core::Real	energy_thresh,
		utility::vector1< core::Size >	rms_target_res
	)

Definition at line 590 of file EnzFilters.cc.

protocols::enzdes::RepackWithoutLigandFilter::~RepackWithoutLigandFilter ( )

virtual

Definition at line 711 of file EnzFilters.cc.

Member Function Documentation

bool protocols::enzdes::RepackWithoutLigandFilter::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 593 of file EnzFilters.cc.

References calc_dE_, calc_rms_, compute(), energy_threshold_, and rms_threshold_.

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

inlinevirtual

Implements protocols::filters::Filter.

Definition at line 229 of file EnzFilters.hh.

References RepackWithoutLigandFilter().

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

Definition at line 628 of file EnzFilters.cc.

References protocols::enzdes::RepackLigandSiteWithoutLigandMover::apply(), calc_dE_, calc_rms_, cstid_list_, protocols::enzdes::enzutil::disable_constraint_scoreterms(), core::pose::Pose::energies(), protocols::enzdes::RepackLigandSiteWithoutLigandMover::get_ptask(), protocols::enzdes::enzutil::get_resnum_from_cstid_list(), core::chemical::ResidueType::is_ligand(), core::conformation::Residue::is_protein(), core::scoring::is_protein_sidechain_heavyatom(), protocols::enzdes::enzutil::remove_all_enzdes_constraints(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), rms_all_rpked_, core::scoring::rmsd_no_super_subset(), scorefxn_, target_res_, core::scoring::Energies::total_energies(), core::pose::Pose::total_residue(), core::scoring::total_score, protocols::enzdes::TR(), and use_cstids_.

Referenced by apply(), and report_sm().

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

inlinevirtual

Implements protocols::filters::Filter.

Definition at line 232 of file EnzFilters.hh.

References RepackWithoutLigandFilter().

void protocols::enzdes::RepackWithoutLigandFilter::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
	)