Rosetta
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#include <RNA_DeNovoMasterMover.hh>
Public Member Functions | |
RNA_DeNovoMasterMover (core::import_pose::options::RNA_FragmentMonteCarloOptionsCOP options, core::pose::toolbox::AtomLevelDomainMapCOP atom_level_domain_map, core::import_pose::RNA_BasePairHandlerCOP rna_base_pair_handler, protocols::rna::movers::RNA_LoopCloserOP rna_loop_closer, core::import_pose::libraries::RNA_ChunkLibraryOP rna_chunk_library, core::scoring::ScoreFunctionOP sfxn) | |
~RNA_DeNovoMasterMover () override | |
void | apply (core::pose::Pose &pose) override |
Main Method. More... | |
std::string | get_name () const override |
Each derived class must specify its name. The class name. More... | |
void | apply (core::pose::Pose &pose, core::Size const &cycle_number) |
void | setup_rnp_fold_tree (core::pose::Pose &pose, bool const &refine_pose, bool const &randomize) |
void | setup_rigid_body_mover (core::pose::Pose const &pose, core::Real const &rot_mag, core::Real const &trans_mag) |
void | setup_dock_into_density_mover (core::pose::Pose const &pose, core::Real const &rot_mag, core::Real const &trans_mag) |
Only used for legacy RNP setup, will remove once all testing is complete. More... | |
void | setup_rna_protein_docking_mover (core::pose::Pose const &pose, core::Real const &rot_mag, core::Real const &trans_mag) |
movers::RNA_FragmentMoverOP | rna_fragment_mover () |
core::import_pose::RNA_JumpMoverOP | rna_jump_mover () |
void | do_random_moves (core::pose::Pose &pose, core::Size const &monte_carlo_cycles, bool const &check_num_rna_res=false) |
void | set_close_loops (bool const &setting) |
bool | close_loops () const |
void | set_frag_size (core::Size const &setting) |
core::Size | frag_size () const |
std::string | move_type () const |
bool | success () const |
void | search_rigid_body_orientation (core::pose::Pose &pose) |
void | set_rna_helix_mover (movers::RNA_HelixMoverOP const rna_helix_mover) |
movers::RNA_HelixMoverOP | rna_helix_mover () |
void | set_helix_mover_magnitude (core::Real const &rot_mag, core::Real const &trans_mag) |
void | set_sfxn (core::scoring::ScoreFunctionOP const &sfxn) |
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Mover () | |
virtual MoverOP | create () |
MoverCOP | get_self_ptr () const |
MoverOP | get_self_ptr () |
MoverCAP | get_self_weak_ptr () const |
MoverAP | get_self_weak_ptr () |
Mover (std::string const &type_name) | |
sets the type for a mover; name_ has been removed (2010/05/14) More... | |
virtual void | test_move (Pose &pose) |
: Unit test support function. Apply one move to a given pose. Allows extra test specific functions to be called before applying More... | |
virtual MoverOP | clone () const |
Return a clone of the Mover object. More... | |
virtual bool | reinitialize_for_each_job () const |
Inform the Job Distributor (August '08 vintage) whether this object needs to be freshly regenerated on each use. More... | |
virtual bool | reinitialize_for_new_input () const |
Inform the Job Distributor (August '08 vintage) whether this object needs to be regenerated when the input pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose). More... | |
virtual MoverOP | fresh_instance () const |
Generates a new Mover object freshly created with the default ctor. More... | |
MoverStatus | get_last_move_status () const |
end parser interface, start Job Distributor interface///////////// More... | |
void | reset_status () |
resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s. More... | |
virtual core::pose::PoseOP | get_additional_output () |
Mechanism by which a mover may return multiple output poses from a single input pose. More... | |
void | set_type (std::string const &setting) |
Set the 'type' string. More... | |
std::string | get_type () const |
void | type (const std::string &type_in) |
Set the 'type' string. More... | |
std::string const & | type () const |
Get the set 'type' string. More... | |
virtual void | set_input_pose (PoseCOP pose) |
setter for poses contained for rms More... | |
virtual void | set_native_pose (PoseCOP pose) |
setter for native poses contained for rms -— we should get rid of this method? it is widely used, but a bit unsafe More... | |
PoseCOP | get_input_pose () const |
PoseCOP | get_native_pose () const |
virtual void | parse_my_tag (TagCOP tag, basic::datacache::DataMap &data) |
Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More... | |
void | set_current_job (protocols::jobdist::BasicJobCOP job) |
jobdist::BasicJobCOP | get_current_job () const |
virtual void | set_current_tag (std::string const &new_tag) |
std::string | get_current_tag () const |
A tag is a unique identifier used to identify structures produced by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor. More... | |
virtual void | show (std::ostream &output=std::cout) const |
Outputs details about the Mover, including current settings. More... | |
virtual core::Real | last_proposal_density_ratio () |
virtual void | clear_info () |
Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file. More... | |
virtual Strings & | info () |
non-const accessor More... | |
virtual Strings const & | info () const |
const accessor More... | |
virtual void | provide_citation_info (basic::citation_manager::CitationCollectionList &) const |
Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. More... | |
Private Member Functions | |
void | do_move_trial (core::Size const &i, core::pose::Pose &pose) |
void | RNA_move_trial (core::pose::Pose &pose) |
void | dock_into_density_trial (core::pose::Pose &pose) |
void | random_jump_trial (core::pose::Pose &pose) |
void | rnp_docking_trial (core::pose::Pose &pose) |
void | random_fragment_trial (core::pose::Pose &pose) |
bool | random_chunk_trial (core::pose::Pose &pose) |
void | randomize_rigid_body_orientations (core::pose::Pose &pose) |
void | randomize_rnp_rigid_body_orientations (core::pose::Pose &pose) |
Additional Inherited Members | |
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typedef utility::tag::TagCOP | TagCOP |
typedef core::pose::Pose | Pose |
typedef core::pose::PoseCOP | PoseCOP |
typedef std::list< std::string > | Strings |
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static std::string | name () |
static void | register_options () |
Overload this static method if you access options within the mover. More... | |
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void | set_last_move_status (MoverStatus status) |
nonvirtual setter for MoverStatus last_status_. Protected means that only the mover itself will be able to change its own status. The job distributor (august 08 vintage) is aware of status set with this function and will do what the MoverStatus says. More... | |
protocols::rna::denovo::movers::RNA_DeNovoMasterMover::RNA_DeNovoMasterMover | ( | core::import_pose::options::RNA_FragmentMonteCarloOptionsCOP | options, |
core::pose::toolbox::AtomLevelDomainMapCOP | atom_level_domain_map, | ||
core::import_pose::RNA_BasePairHandlerCOP | rna_base_pair_handler, | ||
protocols::rna::movers::RNA_LoopCloserOP | rna_loop_closer, | ||
core::import_pose::libraries::RNA_ChunkLibraryOP | rna_chunk_library, | ||
core::scoring::ScoreFunctionOP | sfxn | ||
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References jump_change_frequency_, options_, rna_fragment_mover_, rna_jump_mover_, and sfxn_.
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Main Method.
Implements protocols::moves::Mover.
void protocols::rna::denovo::movers::RNA_DeNovoMasterMover::apply | ( | core::pose::Pose & | pose, |
core::Size const & | cycle_number | ||
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References do_move_trial().
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References close_loops_.
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Do a move. RNA moves are fragment/jump/chunks. Every 10th iteration, try a RNA/protein docking move (K. Kappel)
References do_rnp_docking_, move_type_, options_, RNA_move_trial(), and rnp_docking_trial().
Referenced by apply().
void protocols::rna::denovo::movers::RNA_DeNovoMasterMover::do_random_moves | ( | core::pose::Pose & | pose, |
core::Size const & | monte_carlo_cycles, | ||
bool const & | check_num_rna_res = false |
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Initial 'heating' of model when starting from scratch – a bunch of fragment insertions, jumps, chunks, etc. with no energy function checks.
References core::pose::Pose::dump_pdb(), core::conformation::Residue::is_RNA(), protocols::mean_field::min(), options_, randomize_rigid_body_orientations(), core::pose::Pose::residue(), rna_chunk_library_, rna_fragment_mover_, core::pose::Pose::size(), protocols::rna::denovo::TR(), and protocols::rna::denovo::translate_virtual_anchor_to_first_rigid_body().
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References dock_into_density_mover_, move_type(), and move_type_.
Referenced by RNA_move_trial().
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References frag_size_.
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Each derived class must specify its name. The class name.
Implements protocols::moves::Mover.
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References move_type_.
Referenced by dock_into_density_trial(), random_jump_trial(), and rnp_docking_trial().
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References close_loops_, move_type_, rna_chunk_library_, and rna_loop_closer_.
Referenced by RNA_move_trial().
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References close_loops_, frag_size_, move_type_, rna_fragment_mover_, and rna_loop_closer_.
Referenced by RNA_move_trial().
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References close_loops_, move_type(), move_type_, options_, core::scoring::rg, rigid_body_mover_, rna_helix_mover_, rna_jump_mover_, rna_loop_closer_, and success().
Referenced by RNA_move_trial().
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References protocols::rigid::RigidBodyPerturbMover::apply(), protocols::rigid::RigidBodyRandomizeMover::apply(), core::pose::rna::get_rigid_body_jumps(), core::kinematics::Jump::get_translation(), core::pose::Pose::jump(), protocols::rigid::partner_upstream, core::pose::Pose::set_jump(), and core::kinematics::Jump::set_translation().
Referenced by do_random_moves().
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Kalli – this copies code from randomize_rigid_body_orientations – can we unify? – rhiju, 2017 yes, unified! but still need to keep this here for legacy RNP setup. will remove later once all testing is complete - Kalli, late 2017
References protocols::rigid::RigidBodyRandomizeMover::apply(), core::kinematics::FoldTree::downstream_jump_residue(), core::conformation::Residue::is_protein(), core::conformation::Residue::is_RNA(), core::kinematics::FoldTree::num_jump(), protocols::rigid::partner_upstream, core::pose::Pose::residue(), rnp_docking_ft_, and core::kinematics::FoldTree::upstream_jump_residue().
Referenced by setup_rnp_fold_tree().
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References rna_fragment_mover_.
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References rna_helix_mover_.
Referenced by set_rna_helix_mover().
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References rna_jump_mover_.
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There are three kinds of insertions – (1) fragment insertions for, e.g., contiguous 3-mers (2) jump changes (tweaking base pairs) and (3) "chunk insertions", which change out whole loops, motifs, or junctions based on previous models stored in silent files
References dock_into_density_freq_, dock_into_density_trial(), jump_change_frequency_, options_, random_chunk_trial(), random_fragment_trial(), random_jump_trial(), core::scoring::rg, and rna_chunk_library_.
Referenced by do_move_trial().
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References core::scoring::Energies::clear(), core::pose::Pose::energies(), core::pose::Pose::fold_tree(), move_type(), move_type_, rnp_docking_ft_, and rnp_docking_mover_.
Referenced by do_move_trial().
void protocols::rna::denovo::movers::RNA_DeNovoMasterMover::search_rigid_body_orientation | ( | core::pose::Pose & | pose | ) |
References protocols::rigid::RigidBodyRandomizeMover::apply(), core::scoring::Energies::clear(), core::scoring::ScoreFunctionFactory::create_score_function(), core::kinematics::FoldTree::downstream_jump_residue(), core::scoring::elec_dens_fast, core::pose::Pose::energies(), core::pose::Pose::fold_tree(), core::conformation::Residue::is_protein(), core::conformation::Residue::is_RNA(), core::kinematics::FoldTree::num_jump(), options_, protocols::rigid::partner_downstream, protocols::rigid::partner_upstream, core::pose::Pose::residue(), rnp_docking_ft_, core::kinematics::MoveMap::set_jump(), and core::kinematics::FoldTree::upstream_jump_residue().
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References close_loops_.
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References frag_size_.
void protocols::rna::denovo::movers::RNA_DeNovoMasterMover::set_helix_mover_magnitude | ( | core::Real const & | rot_mag, |
core::Real const & | trans_mag | ||
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References rna_helix_mover_.
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References rna_helix_mover(), and rna_helix_mover_.
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References sfxn_.
void protocols::rna::denovo::movers::RNA_DeNovoMasterMover::setup_dock_into_density_mover | ( | core::pose::Pose const & | pose, |
core::Real const & | rot_mag, | ||
core::Real const & | trans_mag | ||
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Only used for legacy RNP setup, will remove once all testing is complete.
References core::conformation::Residue::aa(), core::chemical::aa_vrt, dock_into_density_mover_, core::pose::Pose::fold_tree(), options_, protocols::rigid::partner_upstream, core::pose::Pose::residue(), core::kinematics::MoveMap::set_jump(), and core::kinematics::FoldTree::upstream_jump_residue().
void protocols::rna::denovo::movers::RNA_DeNovoMasterMover::setup_rigid_body_mover | ( | core::pose::Pose const & | pose, |
core::Real const & | rot_mag, | ||
core::Real const & | trans_mag | ||
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void protocols::rna::denovo::movers::RNA_DeNovoMasterMover::setup_rna_protein_docking_mover | ( | core::pose::Pose const & | pose, |
core::Real const & | rot_mag, | ||
core::Real const & | trans_mag | ||
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Kalli – this copies code from setup_rigid_body_mover – can we unify? – rhiju, 2017 yes, unified! but still need to keep this here for legacy RNP setup. will remove later once all testing is complete - Kalli, late 2017
References do_rnp_docking_, core::kinematics::FoldTree::downstream_jump_residue(), core::conformation::Residue::is_protein(), core::conformation::Residue::is_RNA(), core::kinematics::FoldTree::num_jump(), protocols::rigid::partner_upstream, core::pose::Pose::residue(), rnp_docking_ft_, rnp_docking_mover_, core::kinematics::MoveMap::set_jump(), protocols::rna::denovo::TR(), and core::kinematics::FoldTree::upstream_jump_residue().
void protocols::rna::denovo::movers::RNA_DeNovoMasterMover::setup_rnp_fold_tree | ( | core::pose::Pose & | pose, |
bool const & | refine_pose, | ||
bool const & | randomize | ||
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References move_type_.
Referenced by random_jump_trial().
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Referenced by close_loops(), random_chunk_trial(), random_fragment_trial(), random_jump_trial(), and set_close_loops().
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Referenced by do_move_trial(), and setup_rna_protein_docking_mover().
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Referenced by RNA_move_trial().
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Referenced by dock_into_density_trial(), and setup_dock_into_density_mover().
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Referenced by frag_size(), random_fragment_trial(), and set_frag_size().
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Referenced by RNA_DeNovoMasterMover(), RNA_move_trial(), and setup_rigid_body_mover().
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Referenced by random_jump_trial(), and setup_rigid_body_mover().
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Referenced by do_random_moves(), random_chunk_trial(), and RNA_move_trial().
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Referenced by do_random_moves(), random_fragment_trial(), RNA_DeNovoMasterMover(), and rna_fragment_mover().
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Referenced by random_jump_trial(), rna_helix_mover(), set_helix_mover_magnitude(), and set_rna_helix_mover().
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Referenced by random_jump_trial(), RNA_DeNovoMasterMover(), and rna_jump_mover().
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Referenced by random_chunk_trial(), random_fragment_trial(), and random_jump_trial().
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Referenced by rnp_docking_trial(), and setup_rna_protein_docking_mover().
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Referenced by RNA_DeNovoMasterMover(), and set_sfxn().