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>
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 |
| bool | is_initialized () const |
| Has this object been initialized? More... | |
 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_ |
| bool | is_initialized_ = false |
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
◆ UnboundRotamersOperation()
| core::pack::rotamer_set::UnboundRotamersOperation::UnboundRotamersOperation | ( | ) |
◆ ~UnboundRotamersOperation()
|
overridedefault |
Member Function Documentation
◆ add_pose()
|
virtual |
Adds rotamers from the specified pose to the unbound collection.
References poses_, and total_rot_.
Referenced by initialize_from_command_line().
◆ alter_rotamer_set()
|
overridevirtual |
Implements core::pack::rotamer_set::RotamerSetOperation.
References core::pack::rotamer_set::RotamerSet::add_rotamer_into_existing_group(), core::pack::task::ResidueLevelTask::allowed_residue_types_begin(), core::pack::task::ResidueLevelTask::allowed_residue_types_end(), 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().
◆ clone()
|
overridevirtual |
Implements core::pack::rotamer_set::RotamerSetOperation.
◆ 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(), is_initialized_, and core::pack::rotamer_set::TR().
◆ is_initialized()
| bool core::pack::rotamer_set::UnboundRotamersOperation::is_initialized | ( | ) | const |
Has this object been initialized?
References is_initialized_.
◆ total_residue()
|
virtual |
References total_rot_.
Member Data Documentation
◆ is_initialized_
|
private |
Referenced by initialize_from_command_line(), and is_initialized().
◆ poses_
|
private |
Referenced by add_pose(), and alter_rotamer_set().
◆ total_rot_
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private |
Referenced by add_pose(), and total_residue().
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
