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>

Inheritance diagram for protocols::enzdes::ResidueConformerFilter:

[legend]

Public Types
typedef protocols::filters::Filter	Filter

typedef protocols::filters::FilterOP	FilterOP

Public Member Functions
	ResidueConformerFilter ()

	ResidueConformerFilter (ResidueConformerFilter const &other)

	~ResidueConformerFilter () override

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

FilterOP	clone () const override

FilterOP	fresh_instance () const override

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

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

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &) override
	Called by FilterFactory when constructing new Filter. Takes care of the specific mover's parsing. More...

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

std::string	name () const override

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

	Filter (std::string const &)

	~Filter () override

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

virtual void	provide_citation_info (basic::citation_manager::CitationCollectionList &) const
	Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. More...

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

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

Private Member Functions
void	initialize_internal_data ()

Private Attributes
core::chemical::ResidueTypeCOP	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

◆ Filter

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

◆ FilterOP

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

Constructor & Destructor Documentation

◆ ResidueConformerFilter() [1/2]

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

References relevant_atom_indices_.

◆ ResidueConformerFilter() [2/2]

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

default

◆ ~ResidueConformerFilter()

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

overridedefault

Member Function Documentation

◆ apply()

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

overridevirtual

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().

◆ class_name()

std::string protocols::enzdes::ResidueConformerFilter::class_name ( )

static

Referenced by protocols::enzdes::ResidueConformerFilterCreator::keyname().

◆ clone()

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

inlineoverridevirtual

Implements protocols::filters::Filter.

◆ fresh_instance()

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

inlineoverridevirtual

Implements protocols::filters::Filter.

◆ get_current_conformer()

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::size().

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