Rosetta  2020.46
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
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
[legend]

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

Member Data Documentation

utility::vector1< core::scoring::constraints::AngleConstraintCOP > protocols::metal_interface::AddZincSiteConstraints::angle_constraints_
private
utility::vector1< core::scoring::constraints::DihedralConstraintCOP > protocols::metal_interface::AddZincSiteConstraints::dihedral_constraints_
private
utility::vector1< core::scoring::constraints::AtomPairConstraintCOP > protocols::metal_interface::AddZincSiteConstraints::distance_constraints_
private
utility::vector1< protocols::metal_interface::MetalSiteResidueOP > protocols::metal_interface::AddZincSiteConstraints::msr_
private

Referenced by add_constraints().

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

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