core::pack::rotamer_set::UnboundRotamersOperation Class Reference

Adds in rotamers from the "unbound" or native structure(s), pulled from one or more PDBs supplied on the command line. More...

#include <UnboundRotamersOperation.hh>

Inheritance diagram for core::pack::rotamer_set::UnboundRotamersOperation:

Public Member Functions
	UnboundRotamersOperation ()
	~UnboundRotamersOperation () override
virtual void	add_pose (core::pose::PoseCOP pose)
	Adds rotamers from the specified pose to the unbound collection. More...
virtual Size	total_residue ()
virtual void	initialize_from_command_line ()
	Loads poses from the -unboundrot flag. More...
core::pack::rotamer_set::RotamerSetOperationOP	clone () const override
void	alter_rotamer_set (pose::Pose const &pose, scoring::ScoreFunction const &sfxn, task::PackerTask const &ptask, utility::graph::GraphCOP packer_neighbor_graph, core::pack::rotamer_set::RotamerSet &rotamer_set) override
Public Member Functions inherited from core::pack::rotamer_set::RotamerSetOperation
	RotamerSetOperation ()
	~RotamerSetOperation () override
virtual Real	increase_packer_residue_radius (pose::Pose const &pose, task::PackerTaskCOP the_task, core::Size residue_in) const

Private Attributes
Size	total_rot_
utility::vector1 < core::pose::PoseCOP >	poses_

Detailed Description

Adds in rotamers from the "unbound" or native structure(s), pulled from one or more PDBs supplied on the command line.

Sequence numbering matters – rotamers will only be added if sequence numbers match AND the ResidueType is allowed by the PackerTask. By itself, this class does NOT grant a Dunbrack energy bonus to the native rotamer(s).

Constructor & Destructor Documentation

core::pack::rotamer_set::UnboundRotamersOperation::UnboundRotamersOperation

(

)

core::pack::rotamer_set::UnboundRotamersOperation::~UnboundRotamersOperation ( )

overridedefault

Member Function Documentation

void core::pack::rotamer_set::UnboundRotamersOperation::add_pose ( core::pose::PoseCOP  pose )

virtual

Adds rotamers from the specified pose to the unbound collection.

References poses_, and total_rot_.

Referenced by initialize_from_command_line().

void core::pack::rotamer_set::UnboundRotamersOperation::alter_rotamer_set ( pose::Pose const &  pose, scoring::ScoreFunction const &  sfxn, task::PackerTask const &  ptask, utility::graph::GraphCOP  packer_neighbor_graph, core::pack::rotamer_set::RotamerSet &  rotamer_set  )

overridevirtual

Implements core::pack::rotamer_set::RotamerSetOperation.

References core::pack::rotamer_set::RotamerSet::add_rotamer_into_existing_group(), core::pose::Pose::conformation(), core::pack::rotamer_set::dup_residue(), core::chemical::ResidueTypeBase::name(), poses_, core::pack::rotamer_set::RotamerSet::resid(), core::pose::Pose::residue(), core::pack::task::PackerTask::residue_task(), core::pose::Pose::residue_type(), core::pose::Pose::size(), core::pack::task::PackerTask::total_residue(), and core::pack::rotamer_set::TR().

core::pack::rotamer_set::RotamerSetOperationOP core::pack::rotamer_set::UnboundRotamersOperation::clone ( ) const

overridevirtual

Implements core::pack::rotamer_set::RotamerSetOperation.

void core::pack::rotamer_set::UnboundRotamersOperation::initialize_from_command_line ( )

virtual

Loads poses from the -unboundrot flag.

References add_pose(), core::io::pdb::build_pose_from_pdb_as_is(), protocols::abinitio::filename(), and core::pack::rotamer_set::TR().

Size core::pack::rotamer_set::UnboundRotamersOperation::total_residue ( )

virtual

References total_rot_.

Member Data Documentation

utility::vector1< core::pose::PoseCOP > core::pack::rotamer_set::UnboundRotamersOperation::poses_

private

Referenced by add_pose(), and alter_rotamer_set().

Size core::pack::rotamer_set::UnboundRotamersOperation::total_rot_

private

Referenced by add_pose(), and total_residue().

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

• src/core/pack/rotamer_set/UnboundRotamersOperation.hh
• src/core/pack/rotamer_set/UnboundRotamersOperation.cc