#include <EnzdesMovers.hh>

Inheritance diagram for protocols::enzdes::EnzdesConstraintReporter:

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::Size >	constrained_lig_atoms_

utility::vector1< core::id::AtomID >	constrained_nonligand_atoms_

core::Size	ligand_seqpos_

Constructor & Destructor Documentation

◆ EnzdesConstraintReporter() [1/2]

protocols::enzdes::EnzdesConstraintReporter::EnzdesConstraintReporter ( )

◆ ~EnzdesConstraintReporter()

protocols::enzdes::EnzdesConstraintReporter::~EnzdesConstraintReporter ( )

overridedefault

◆ EnzdesConstraintReporter() [2/2]

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

Member Function Documentation

◆ add_constrained_atoms_from_atom_pair_constraint()

void protocols::enzdes::EnzdesConstraintReporter::add_constrained_atoms_from_atom_pair_constraint ( core::scoring::constraints::AtomPairConstraintCOP atom_pair_constraint )

protected

References add_constrained_lig_atom(), add_constrained_nonligand_atom(), core::scoring::atom_pair_constraint, and ligand_seqpos_.

Referenced by add_constrained_atoms_from_multiconstraint(), and find_constraints_to_ligand().

◆ add_constrained_atoms_from_multiconstraint()

void protocols::enzdes::EnzdesConstraintReporter::add_constrained_atoms_from_multiconstraint ( core::scoring::constraints::MultiConstraintCOP real_multi_constraint )

protected

References add_constrained_atoms_from_atom_pair_constraint(), and core::sequence::end.

Referenced by find_constraints_to_ligand().

◆ add_constrained_lig_atom()

void protocols::enzdes::EnzdesConstraintReporter::add_constrained_lig_atom ( core::Size atom_no )

protected

References constrained_lig_atoms_, core::sequence::end, and protocols::enzdes::mv_tr().

Referenced by add_constrained_atoms_from_atom_pair_constraint().

◆ add_constrained_nonligand_atom()

void protocols::enzdes::EnzdesConstraintReporter::add_constrained_nonligand_atom ( core::id::AtomID const & atid )

protected

References core::id::AtomID::atomno(), constrained_nonligand_atoms_, core::sequence::end, protocols::enzdes::mv_tr(), and core::id::AtomID::rsd().

Referenced by add_constrained_atoms_from_atom_pair_constraint().

◆ constrained_lig_atoms()

utility::vector1< core::Size > const& protocols::enzdes::EnzdesConstraintReporter::constrained_lig_atoms ( ) const

inline

Read access to the set of atoms that participate in distance constraints to ligand atoms.

References constrained_lig_atoms_.

Referenced by protocols::enzdes::PredesignPerturbMover::find_geometric_center_for_constrained_lig_atoms(), protocols::enzdes::PredesignPerturbMover::find_rotation_center(), and protocols::enzdes::PredesignPerturbMover::get_constrained_lig_atoms().

◆ constrained_nonligand_atoms()

utility::vector1< core::id::AtomID > const& protocols::enzdes::EnzdesConstraintReporter::constrained_nonligand_atoms ( ) const

inline

References constrained_nonligand_atoms_.

◆ find_constraints_to_ligand()

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().