protocols::metal_interface::ZincSiteFinder Class Reference

#include <ZincSiteFinder.hh>

Inheritance diagram for protocols::metal_interface::ZincSiteFinder:

Public Member Functions
	ZincSiteFinder ()
	ZincSiteFinder (core::Size zinc_res)
	~ZincSiteFinder () override
utility::vector1< protocols::metal_interface::MetalSiteResidueOP >	find_zinc_site (core::pose::Pose const &pose)
virtual void	set_expecting_n_ligands (core::Size n)
virtual bool	check_for_parse_error ()

Private Attributes
core::Size	n_ligands_
core::Size	zinc_res_
bool	parse_error_
utility::vector1< protocols::metal_interface::MetalSiteResidueOP >	msr_

Constructor & Destructor Documentation

ZincSiteFinder() [1/2]

protocols::metal_interface::ZincSiteFinder::ZincSiteFinder

(

)

References msr_.

ZincSiteFinder() [2/2]

protocols::metal_interface::ZincSiteFinder::ZincSiteFinder

(

core::Size

zinc_res

)

References msr_.

~ZincSiteFinder()

protocols::metal_interface::ZincSiteFinder::~ZincSiteFinder ( )

overridedefault

Member Function Documentation

check_for_parse_error()

bool protocols::metal_interface::ZincSiteFinder::check_for_parse_error ( )

virtual

References parse_error_.

find_zinc_site()

utility::vector1< protocols::metal_interface::MetalSiteResidueOP > protocols::metal_interface::ZincSiteFinder::find_zinc_site

(

core::pose::Pose const &

pose

)

First finds zinc, then iterates through protein residues until a Cys/His/Asp/Glu sidechain atom (S, N, O) is within 3 Angstroms of the zinc. Upon finding this residue, it appends the vector of MetalSiteResidue objects.

References core::conformation::Residue::atom(), core::conformation::Residue::atom_index(), core::chemical::DISULFIDE, protocols::metal_interface::find_closest_atom(), core::conformation::Residue::has_variant_type(), msr_, n_ligands_, core::conformation::Residue::name3(), parse_error_, core::pose::Pose::residue(), core::pose::Pose::size(), protocols::TR(), core::conformation::Atom::xyz(), and zinc_res_.

set_expecting_n_ligands()

void protocols::metal_interface::ZincSiteFinder::set_expecting_n_ligands ( core::Size  n )

virtual

References n_ligands_.

Member Data Documentation

msr_

utility::vector1< protocols::metal_interface::MetalSiteResidueOP > protocols::metal_interface::ZincSiteFinder::msr_

private

Referenced by find_zinc_site(), and ZincSiteFinder().

n_ligands_

core::Size protocols::metal_interface::ZincSiteFinder::n_ligands_

private

Referenced by find_zinc_site(), and set_expecting_n_ligands().

parse_error_

bool protocols::metal_interface::ZincSiteFinder::parse_error_

private

Referenced by check_for_parse_error(), and find_zinc_site().

zinc_res_

core::Size protocols::metal_interface::ZincSiteFinder::zinc_res_

private

Referenced by find_zinc_site().

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The documentation for this class was generated from the following files:

• src/protocols/metal_interface/ZincSiteFinder.hh
• src/protocols/metal_interface/ZincSiteFinder.cc