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Public Member Functions | Private Attributes | List of all members
protocols::metal_interface::AddZincSiteConstraints Class Reference

Add metalsite geometry constraints to pose. More...

#include <AddZincSiteConstraints.hh>

Inheritance diagram for protocols::metal_interface::AddZincSiteConstraints:
Inheritance graph
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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::MetalSiteResidueOPmsr_
 
utility::vector1< core::scoring::constraints::AtomPairConstraintCOPdistance_constraints_
 
utility::vector1< core::scoring::constraints::AngleConstraintCOPangle_constraints_
 
utility::vector1< core::scoring::constraints::DihedralConstraintCOPdihedral_constraints_
 
utility::vector1< core::scoring::constraints::AngleConstraintCOPtetrahedral_constraints_
 

Detailed Description

Add metalsite geometry constraints to pose.

Constructor & Destructor Documentation

◆ AddZincSiteConstraints()

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.

◆ ~AddZincSiteConstraints()

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

Member Function Documentation

◆ add_constraints()

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

◆ evaluate_constraints()

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

◆ output_constraints_file()

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

◆ view_constraints_in_pymol()

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

Member Data Documentation

◆ angle_constraints_

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

◆ dihedral_constraints_

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

◆ distance_constraints_

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

◆ msr_

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

Referenced by add_constraints().

◆ pdbname_

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

◆ tetrahedral_constraints_

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

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