protocols::metal_interface::AddZincSiteConstraints Class Reference

Add metalsite geometry constraints to pose. More...

#include <AddZincSiteConstraints.hh>

Inheritance diagram for protocols::metal_interface::AddZincSiteConstraints:

Public Member Functions
	AddZincSiteConstraints (utility::vector1< protocols::metal_interface::MetalSiteResidueOP > const &msr)
	~AddZincSiteConstraints () override
virtual void	add_constraints (core::pose::Pose &pose)
virtual void	evaluate_constraints (core::pose::Pose const &pose)
virtual void	view_constraints_in_pymol (core::pose::Pose const &pose)
virtual void	output_constraints_file (core::pose::Pose const &pose)

Private Attributes
std::string	pdbname_
utility::vector1 < protocols::metal_interface::MetalSiteResidueOP >	msr_
utility::vector1 < core::scoring::constraints::AtomPairConstraintCOP >	distance_constraints_
utility::vector1 < core::scoring::constraints::AngleConstraintCOP >	angle_constraints_
utility::vector1 < core::scoring::constraints::DihedralConstraintCOP >	dihedral_constraints_
utility::vector1 < core::scoring::constraints::AngleConstraintCOP >	tetrahedral_constraints_

Detailed Description

Add metalsite geometry constraints to pose.

Constructor & Destructor Documentation

protocols::metal_interface::AddZincSiteConstraints::AddZincSiteConstraints

(

utility::vector1< protocols::metal_interface::MetalSiteResidueOP > const &

msr

)

Adds zinc coordination constraints to a pose. Zinc site should be parsed with protocols/metal_interface/ZincSiteFinder, and the resulting vector of MetalSiteResidue objects is needed to initialize this class.

protocols::metal_interface::AddZincSiteConstraints::~AddZincSiteConstraints ( )

overridedefault

Member Function Documentation

void protocols::metal_interface::AddZincSiteConstraints::add_constraints ( core::pose::Pose &  pose )

virtual

Adds distance, tetrahedral angle, angle, and dihedral constraints to pose metal site

References core::pose::Pose::add_constraint(), angle_constraints_, core::id::AtomID::atomno(), core::pose::Pose::constraint_set(), dihedral_constraints_, distance_constraints_, msr_, core::pose::Pose::pdb_info(), pdbname_, core::pose::Pose::residue(), core::id::AtomID::rsd(), tetrahedral_constraints_, protocols::TR(), and protocols::kinmatch::xyz().

void protocols::metal_interface::AddZincSiteConstraints::evaluate_constraints ( core::pose::Pose const &  pose )

virtual

References angle_constraints_, core::id::AtomID::atomno(), dihedral_constraints_, distance_constraints_, pdbname_, core::pose::Pose::residue(), core::id::AtomID::rsd(), protocols::hybridization::score, tetrahedral_constraints_, protocols::TR(), and protocols::kinmatch::xyz().

void protocols::metal_interface::AddZincSiteConstraints::output_constraints_file ( core::pose::Pose const &  pose )

virtual

References angle_constraints_, core::id::AtomID::atomno(), dihedral_constraints_, distance_constraints_, protocols::abinitio::filename(), core::pose::Pose::pdb_info(), core::pose::Pose::residue(), core::id::AtomID::rsd(), tetrahedral_constraints_, protocols::TR(), and TR_PYMOL().

void protocols::metal_interface::AddZincSiteConstraints::view_constraints_in_pymol ( core::pose::Pose const &  pose )

virtual

References angle_constraints_, core::id::AtomID::atomno(), dihedral_constraints_, distance_constraints_, core::pose::Pose::residue(), core::id::AtomID::rsd(), tetrahedral_constraints_, and TR_PYMOL().

Member Data Documentation

utility::vector1< core::scoring::constraints::AngleConstraintCOP > protocols::metal_interface::AddZincSiteConstraints::angle_constraints_

private

Referenced by add_constraints(), evaluate_constraints(), output_constraints_file(), and view_constraints_in_pymol().

utility::vector1< core::scoring::constraints::DihedralConstraintCOP > protocols::metal_interface::AddZincSiteConstraints::dihedral_constraints_

private

Referenced by add_constraints(), evaluate_constraints(), output_constraints_file(), and view_constraints_in_pymol().

utility::vector1< core::scoring::constraints::AtomPairConstraintCOP > protocols::metal_interface::AddZincSiteConstraints::distance_constraints_

private

Referenced by add_constraints(), evaluate_constraints(), output_constraints_file(), and view_constraints_in_pymol().

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

private

Referenced by add_constraints().

std::string protocols::metal_interface::AddZincSiteConstraints::pdbname_

private

Referenced by add_constraints(), and evaluate_constraints().

utility::vector1< core::scoring::constraints::AngleConstraintCOP > protocols::metal_interface::AddZincSiteConstraints::tetrahedral_constraints_

private

Referenced by add_constraints(), evaluate_constraints(), output_constraints_file(), and view_constraints_in_pymol().

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

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