Rosetta Protocols  2014.35
Public Member Functions | Private Attributes | List of all members
protocols::metal_interface::ZincSiteFinder Class Reference

#include <ZincSiteFinder.hh>

Public Member Functions

 ZincSiteFinder ()
 
 ZincSiteFinder (core::Size zinc_res)
 
virtual ~ZincSiteFinder ()
 
utility::vector1
< protocols::metal_interface::MetalSiteResidueOP
find_zinc_site (core::pose::Pose const &pose)
 
virtual void set_expecting_n_ligands (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

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

References msr_.

protocols::metal_interface::ZincSiteFinder::ZincSiteFinder ( core::Size  zinc_res)

References msr_.

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

Member Function Documentation

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

References parse_error_.

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(), numeric::xyzVector< class >::distance(), protocols::metal_interface::find_closest_atom(), msr_, n_ligands_, core::pose::Pose::n_residue(), core::conformation::Residue::name3(), parse_error_, core::pose::Pose::residue(), protocols::TR, core::conformation::Atom::xyz(), and zinc_res_.

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

References n_ligands_.

Member Data Documentation

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

Referenced by find_zinc_site(), and ZincSiteFinder().

core::Size protocols::metal_interface::ZincSiteFinder::n_ligands_
private
bool protocols::metal_interface::ZincSiteFinder::parse_error_
private
core::Size protocols::metal_interface::ZincSiteFinder::zinc_res_
private

Referenced by find_zinc_site().


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