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

#include <ResidueTorsionRestraints.hh>

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.

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.

References enable().

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

inlinevirtual

Member Function Documentation

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

virtual

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

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

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

virtual

Constrain residue torsions for specified pose.

References core::scoring::constraints::ConstraintSet::add_constraint(), core::conformation::Residue::chi(), core::pose::Pose::constraint_set(), old_chi_, old_constraints_, resid_, core::pose::Pose::residue(), setup_constraints(), and protocols::ligand_docking::TR.

Referenced by ResidueTorsionRestraints().

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

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.

References core::pose::Pose::constraint_set(), my_constraints_, numeric::conversions::radians(), resid_, core::pose::Pose::residue(), core::pose::Pose::residue_type(), stddev_degrees_, protocols::ligand_docking::TR, 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_.

References utility::pointer::owning_ptr< T >::get(), my_constraints_, and protocols::ligand_docking::TR.

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.

Referenced by setup_constraints(), and without_my_constraints().

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

private

Referenced by disable(), and enable().

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

private

Referenced by disable(), and enable().

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

private

Referenced by disable(), enable(), operator==(), and setup_constraints().