Manages harmonic restraints on torsions, so they can be turned off for packing. More...

#include <ResidueTorsionRestraints.hh>

Inheritance diagram for protocols::ligand_docking::ResidueTorsionRestraints:

Collaboration diagram for protocols::ligand_docking::ResidueTorsionRestraints:

Public Member Functions
	ResidueTorsionRestraints (core::pose::Pose &pose, core::Size resid, core::Real stddev_degrees)
	Establishes initial constraints set – constraints start off enabled. More...

virtual	~ResidueTorsionRestraints ()

virtual void	enable (core::pose::Pose &pose)
	Constrain residue torsions for specified pose. More...

virtual void	disable (core::pose::Pose &pose)
	Remove residue torsions constraints added by this object (if any). More...

bool	operator== (const ResidueTorsionRestraints &other)

Private Member Functions
virtual void	setup_constraints (core::pose::Pose &pose)
	Shared logic for creating torsional constraints. More...

virtual core::scoring::constraints::ConstraintSetOP	without_my_constraints (core::scoring::constraints::ConstraintSetCOP old_constraints, std::set< core::scoring::constraints::ConstraintCOP > &removed_constraints)
	Shared logic; returns old_constraints without my_constraints_. More...

Private Attributes
core::Size	resid_

core::Real	stddev_degrees_

std::set< std::string >	my_constraints_

utility::vector1< core::Real >	old_chi_

std::set < core::scoring::constraints::ConstraintCOP >	old_constraints_

Detailed Description

Manages harmonic restraints on torsions, so they can be turned off for packing.

Restraints are created when object is created, so they start off enabled. I had to change from a PoseOP in the constructor to Pose references in enable/disable because Movers only get Pose references, not PoseOPs. Do not try to use one of these with multiple different poses, or surely the C++ gods will smite thee.

Definition at line 40 of file ResidueTorsionRestraints.hh.

Constructor & Destructor Documentation

protocols::ligand_docking::ResidueTorsionRestraints::ResidueTorsionRestraints	(	core::pose::Pose &	pose,
		core::Size	resid,
		core::Real	stddev_degrees
	)

Establishes initial constraints set – constraints start off enabled.

Definition at line 42 of file ResidueTorsionRestraints.cc.

References enable().

virtual protocols::ligand_docking::ResidueTorsionRestraints::~ResidueTorsionRestraints ( )

inlinevirtual

Definition at line 50 of file ResidueTorsionRestraints.hh.

Member Function Documentation

void protocols::ligand_docking::ResidueTorsionRestraints::disable ( core::pose::Pose & pose)

virtual

Remove residue torsions constraints added by this object (if any).

Definition at line 168 of file ResidueTorsionRestraints.cc.

References core::conformation::Residue::chi(), core::pose::Pose::constraint_set(), old_chi_, old_constraints_, resid_, core::pose::Pose::residue(), and without_my_constraints().

void protocols::ligand_docking::ResidueTorsionRestraints::enable ( core::pose::Pose & pose)

virtual

Constrain residue torsions for specified pose.

Definition at line 137 of file ResidueTorsionRestraints.cc.

References core::conformation::Residue::chi(), core::pose::Pose::constraint_set(), old_chi_, old_constraints_, resid_, core::pose::Pose::residue(), and setup_constraints().

Referenced by ResidueTorsionRestraints().

bool protocols::ligand_docking::ResidueTorsionRestraints::operator== ( const ResidueTorsionRestraints & other)

Definition at line 57 of file ResidueTorsionRestraints.cc.

References resid_.

void protocols::ligand_docking::ResidueTorsionRestraints::setup_constraints ( core::pose::Pose & pose)

privatevirtual

Shared logic for creating torsional constraints.

Adds constraints to all rotatable torsions except proton chis. Conserves all existing constraints except ones previously added by this object.

Definition at line 63 of file ResidueTorsionRestraints.cc.

References core::pose::Pose::constraint_set(), my_constraints_, resid_, core::pose::Pose::residue(), core::pose::Pose::residue_type(), stddev_degrees_, and without_my_constraints().

Referenced by enable().

core::scoring::constraints::ConstraintSetOP protocols::ligand_docking::ResidueTorsionRestraints::without_my_constraints	(	core::scoring::constraints::ConstraintSetCOP	old_constraints,
		std::set< core::scoring::constraints::ConstraintCOP > &	removed_constraints
	)

privatevirtual

Shared logic; returns old_constraints without my_constraints_.

Definition at line 112 of file ResidueTorsionRestraints.cc.

References my_constraints_.

Referenced by disable(), and setup_constraints().

Member Data Documentation

std::set< std::string > protocols::ligand_docking::ResidueTorsionRestraints::my_constraints_

private

Constraints that were created and added by this object. We compare by to_string() names rather than object identity because copying a Pose creates a deep copy of its constraints.

Definition at line 78 of file ResidueTorsionRestraints.hh.

Referenced by setup_constraints(), and without_my_constraints().

utility::vector1< core::Real > protocols::ligand_docking::ResidueTorsionRestraints::old_chi_

private

Definition at line 80 of file ResidueTorsionRestraints.hh.

Referenced by disable(), and enable().

std::set< core::scoring::constraints::ConstraintCOP > protocols::ligand_docking::ResidueTorsionRestraints::old_constraints_

private

Definition at line 81 of file ResidueTorsionRestraints.hh.

Referenced by disable(), and enable().

core::Size protocols::ligand_docking::ResidueTorsionRestraints::resid_

private