filter that figures out which rotamer of a given rotamer lib is in the pose at apply time, and can be used to filter on it. supposed to be used for ligands, and for now only tested for them, but should also work with any other residue. can be used for example in specificity redesign, if one wants to divide up a bunch of designs according to the orientation in which they bind the ligand More...

#include <EnzFilters.hh>

Public Types
typedef protocols::filters::Filter	Filter

typedef protocols::filters::FilterOP	FilterOP

typedef protocols::filters::Filters_map	Filters_map

Public Member Functions
	ResidueConformerFilter ()

	ResidueConformerFilter (ResidueConformerFilter const &other)

	~ResidueConformerFilter ()

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

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

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

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

core::Size	get_current_conformer (core::pose::Pose const &pose) const

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 Member Functions
void	initialize_internal_data ()

Private Attributes
core::chemical::ResidueTypeCAP	restype_

core::Size	seqpos_

core::Size	desired_conformer_

core::Real	max_rms_

utility::vector1< core::Size >	relevant_atom_indices_

match::downstream::LigandConformerBuilderCOP	lig_conformer_builder_

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

Detailed Description

filter that figures out which rotamer of a given rotamer lib is in the pose at apply time, and can be used to filter on it. supposed to be used for ligands, and for now only tested for them, but should also work with any other residue. can be used for example in specificity redesign, if one wants to divide up a bunch of designs according to the orientation in which they bind the ligand

Member Typedef Documentation

typedef protocols::filters::Filter protocols::enzdes::ResidueConformerFilter::Filter

typedef protocols::filters::FilterOP protocols::enzdes::ResidueConformerFilter::FilterOP

typedef protocols::filters::Filters_map protocols::enzdes::ResidueConformerFilter::Filters_map

Constructor & Destructor Documentation

protocols::enzdes::ResidueConformerFilter::ResidueConformerFilter ( )

References relevant_atom_indices_.

Referenced by clone(), and fresh_instance().

protocols::enzdes::ResidueConformerFilter::ResidueConformerFilter ( ResidueConformerFilter const & other )

protocols::enzdes::ResidueConformerFilter::~ResidueConformerFilter ( )

Member Function Documentation

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

virtual

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

Implements protocols::filters::Filter.

References desired_conformer_, get_current_conformer(), and protocols::enzdes::TR.

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

inlinevirtual

Implements protocols::filters::Filter.

References ResidueConformerFilter().

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

inlinevirtual

Implements protocols::filters::Filter.

References ResidueConformerFilter().

core::Size protocols::enzdes::ResidueConformerFilter::get_current_conformer ( core::pose::Pose const & pose ) const

this might actually need to be implemented differently for residue types that get their rotamers/conformers from the dunbrack library, as this is bb dependent. this filter however assumes that the conformer library for a given residue type is constant.

References lig_conformer_builder_, core::conformation::Residue::name3(), relevant_atom_indices_, core::pose::Pose::residue(), restype_, seqpos_, and core::pose::Pose::total_residue().

Referenced by apply(), report(), and report_sm().

void protocols::enzdes::ResidueConformerFilter::initialize_internal_data ( )

private

References lig_conformer_builder_, max_rms_, relevant_atom_indices_, and restype_.

Referenced by parse_my_tag().

void protocols::enzdes::ResidueConformerFilter::parse_my_tag	(	utility::tag::TagCOP	tag,
		basic::datacache::DataMap &	,
		Filters_map const &	,
		protocols::moves::Movers_map const &	,
		core::pose::Pose const &	pose
	)