Rosetta  2021.16
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Member Functions | Protected Member Functions | Private Attributes | List of all members
protocols::enzdes::EnzdesConstraintReporter Class Reference

#include <EnzdesMovers.hh>

Inheritance diagram for protocols::enzdes::EnzdesConstraintReporter:
Inheritance graph
[legend]

Public Member Functions

 EnzdesConstraintReporter ()
 
 ~EnzdesConstraintReporter () override
 
 EnzdesConstraintReporter (EnzdesConstraintReporter const &)
 
void find_constraints_to_ligand (core::pose::Pose const &pose)
 Recurse through all the constraints in the pose to the ligand, through all the constraint-container constraints (e.g. Ambiguous constraints and multi-constraints) to find all the atoms that participate in various constraints to ligand atoms in the input Pose. More...
 
utility::vector1< core::Size >
const & 
constrained_lig_atoms () const
 Read access to the set of atoms that participate in distance constraints to ligand atoms. More...
 
utility::vector1
< core::id::AtomID > const & 
constrained_nonligand_atoms () const
 
void ligand_resno (core::Size res_no)
 Set the (one) ligand residue index. More...
 
core::Size ligand_resno () const
 Get the (one) ligand residue index. More...
 

Protected Member Functions

void add_constrained_atoms_from_multiconstraint (core::scoring::constraints::MultiConstraintCOP real_multi_constraint)
 
void add_constrained_atoms_from_atom_pair_constraint (core::scoring::constraints::AtomPairConstraintCOP atom_pair_constraint)
 
void add_constrained_lig_atom (core::Size atom_no)
 
void add_constrained_nonligand_atom (core::id::AtomID const &atid)
 

Private Attributes

utility::vector1< core::Sizeconstrained_lig_atoms_
 
utility::vector1
< core::id::AtomID
constrained_nonligand_atoms_
 
core::Size ligand_seqpos_
 

Constructor & Destructor Documentation

protocols::enzdes::EnzdesConstraintReporter::EnzdesConstraintReporter ( )
protocols::enzdes::EnzdesConstraintReporter::~EnzdesConstraintReporter ( )
overridedefault
protocols::enzdes::EnzdesConstraintReporter::EnzdesConstraintReporter ( EnzdesConstraintReporter const &  src)

Member Function Documentation

void protocols::enzdes::EnzdesConstraintReporter::add_constrained_atoms_from_atom_pair_constraint ( core::scoring::constraints::AtomPairConstraintCOP  atom_pair_constraint)
protected
void protocols::enzdes::EnzdesConstraintReporter::add_constrained_atoms_from_multiconstraint ( core::scoring::constraints::MultiConstraintCOP  real_multi_constraint)
protected
void protocols::enzdes::EnzdesConstraintReporter::add_constrained_lig_atom ( core::Size  atom_no)
protected
void protocols::enzdes::EnzdesConstraintReporter::add_constrained_nonligand_atom ( core::id::AtomID const &  atid)
protected
utility::vector1< core::Size > const& protocols::enzdes::EnzdesConstraintReporter::constrained_lig_atoms ( ) const
inline
utility::vector1< core::id::AtomID > const& protocols::enzdes::EnzdesConstraintReporter::constrained_nonligand_atoms ( ) const
inline
void protocols::enzdes::EnzdesConstraintReporter::find_constraints_to_ligand ( core::pose::Pose const &  pose)

Recurse through all the constraints in the pose to the ligand, through all the constraint-container constraints (e.g. Ambiguous constraints and multi-constraints) to find all the atoms that participate in various constraints to ligand atoms in the input Pose.

References add_constrained_atoms_from_atom_pair_constraint(), add_constrained_atoms_from_multiconstraint(), core::pose::Pose::constraint_set(), ligand_seqpos_, and protocols::enzdes::mv_tr().

Referenced by protocols::enzdes::PredesignPerturbMover::find_constraints_to_ligand().

void protocols::enzdes::EnzdesConstraintReporter::ligand_resno ( core::Size  res_no)
inline
core::Size protocols::enzdes::EnzdesConstraintReporter::ligand_resno ( ) const
inline

Get the (one) ligand residue index.

References ligand_seqpos_.

Member Data Documentation

utility::vector1< core::Size > protocols::enzdes::EnzdesConstraintReporter::constrained_lig_atoms_
private
utility::vector1< core::id::AtomID > protocols::enzdes::EnzdesConstraintReporter::constrained_nonligand_atoms_
private
core::Size protocols::enzdes::EnzdesConstraintReporter::ligand_seqpos_
private

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