Rosetta
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#include <StepWiseConnectionSampler.hh>
Public Member Functions | |
StepWiseConnectionSampler (working_parameters::StepWiseWorkingParametersCOP &working_parameters_) | |
~StepWiseConnectionSampler () override | |
void | apply (core::pose::Pose &pose_to_visualize) override |
Main Method. More... | |
std::string | get_name () const override |
Each derived class must specify its name. The class name. More... | |
void | set_scorefxn (core::scoring::ScoreFunctionCOP const &scorefxn) |
void | set_pose_list (utility::vector1< core::pose::PoseOP > &pose_list) |
utility::vector1< core::pose::PoseOP > & | get_pose_list () |
void | set_user_input_VDW_bin_checker (rna::checker::RNA_VDW_BinCheckerOP const &user_input_VDW_bin_checker) |
void | set_master_packer (packer::StepWiseMasterPackerOP master_packer) |
void | add_residue_alternative_set (sampler::copy_dofs::ResidueAlternativeSet const &residue_alternative_set) |
void | set_options (options::StepWiseModelerOptionsCOP options) |
void | set_input_streams (utility::vector1< protein::InputStreamWithResidueInfoOP > const &input_streams) |
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MoverForPoseList () | |
~MoverForPoseList () override | |
virtual void | apply (utility::vector1< core::pose::PoseOP > &pose_list) |
virtual void | apply (utility::vector1< core::pose::PoseOP > &pose_list, core::pose::Pose &viewer_pose) |
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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... | |
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... | |
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protocols::stepwise::modeler::StepWiseConnectionSampler::StepWiseConnectionSampler | ( | working_parameters::StepWiseWorkingParametersCOP & | working_parameters_ | ) |
References protocols::moves::Mover::set_native_pose().
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void protocols::stepwise::modeler::StepWiseConnectionSampler::add_residue_alternative_set | ( | sampler::copy_dofs::ResidueAlternativeSet const & | residue_alternative_set | ) |
References residue_alternative_sets_.
Referenced by presample_virtual_sugars().
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Main Method.
Implements protocols::moves::MoverForPoseList.
References clusterer_, get_max_ntries(), initialize_pose(), initialize_sampler(), initialize_screeners(), initialize_useful_info(), moving_ligand_, options_, pose_list_, protocols::stepwise::StepWiseSampleAndScreen::run(), sampler_, screeners_, protocols::stepwise::StepWiseSampleAndScreen::set_max_ntries(), protocols::stepwise::StepWiseSampleAndScreen::set_num_random_samples(), protocols::stepwise::StepWiseSampleAndScreen::set_verbose(), and protocols::TR().
Referenced by protocols::stepwise::modeler::StepWiseModeler::do_sampling().
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References protocols::stepwise::modeler::figure_out_moving_partition_res_for_suite(), protocols::stepwise::modeler::figure_out_reference_res_for_suite(), figure_out_reference_res_with_rigid_body_rotamer(), moving_partition_res_, moving_res_, moving_res_list_, reference_res_, and rigid_body_modeler_.
Referenced by initialize_useful_info().
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References moving_partition_res_, moving_res_, reference_res_, and rigid_body_rotamer_.
Referenced by figure_out_reference_res().
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References kic_modeler_, protocols::mean_field::max(), options_, protein_connection_, rigid_body_modeler_, and rna_chain_closure_checkers_.
Referenced by apply().
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References moving_res_, protocols::stepwise::sampler::copy_dofs::ResidueAlternativeSet::pose(), protocols::stepwise::sampler::copy_dofs::ResidueAlternativeSet::pose_list(), residue_alternative_sets_, rigid_body_modeler_, and which_residue_alternative_set_is_moving_residue().
Referenced by initialize_xyz_grid_parameters().
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Each derived class must specify its name. The class name.
Implements protocols::moves::Mover.
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References base_centroid_checker_, options_, rigid_body_modeler_, and working_parameters_.
Referenced by initialize_checkers().
utility::vector1< PoseOP > & protocols::stepwise::modeler::StepWiseConnectionSampler::get_pose_list | ( | ) |
References pose_list_.
Referenced by protocols::stepwise::modeler::StepWiseModeler::do_sampling().
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References residue_alternative_sets_, and rigid_body_rotamer_.
Referenced by initialize_full_rigid_body_sampler(), initialize_rna_bond_sampler(), and initialize_tna_bond_sampler().
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References core::chemical::rna::CHI, moving_res_, moving_res_list_, core::pose::Pose::residue_type(), and core::chemical::ResidueType::ring_conformer_set().
Referenced by initialize_sampler().
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References core::pose::add_variant_type_to_pose_residue(), core::pose::rna::add_virtual_O2Prime_hydrogen(), base_centroid_checker_, core::pose::Pose::clone(), clusterer_, protocols::stepwise::modeler::figure_out_moving_cutpoints_closed_from_moving_res(), protocols::stepwise::modeler::get_moving_res_including_domain_boundaries(), get_num_pose_kept(), core::chemical::ResidueType::is_carbohydrate(), protocols::stepwise::modeler::protein::just_protein(), kic_modeler_, master_packer_, moving_partition_res_, moving_res_, moving_res_list_, options_, protein_ccd_closers_, protein_ccd_poses_, protein_connection_, protein_cutpoints_closed_, protocols::stepwise::modeler::rna::phosphate::remove_terminal_phosphates(), core::pose::remove_variant_type_from_pose_residue(), residue_alternative_sets_, core::pose::Pose::residue_type(), rigid_body_modeler_, rna_atr_rep_checker_, rna_chain_break_gap_sizes_, rna_chain_closable_geometry_checkers_, rna_chain_closure_checkers_, rna_cutpoints_closed_, rna_five_prime_chain_breaks_, rna_three_prime_chain_breaks_, scorefxn_, screening_pose_, protocols::TR(), user_input_VDW_bin_checker_, VDW_bin_checker_, virt_sugar_screening_pose_, core::chemical::VIRTUAL_PHOSPHATE, core::chemical::VIRTUAL_RIBOSE, and working_parameters_.
Referenced by initialize_screeners().
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References moving_ligand_, options_, rigid_body_rotamer_, protocols::stepwise::sampler::rigid_body::RigidBodyStepWiseSamplerValueRange::set_centroid_bin_size(), protocols::stepwise::sampler::rigid_body::RigidBodyStepWiseSamplerValueRange::set_euler_angle_bin_size(), protocols::stepwise::sampler::rigid_body::RigidBodyStepWiseSamplerValueRange::set_euler_z_bin_size(), STANDARD_CENTROID_BIN_SIZE, STANDARD_EULER_ANGLE_BIN_SIZE, STANDARD_EULER_Z_BIN_SIZE, and protocols::TR().
Referenced by initialize_sampler().
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References core::pose::copydofs::copy_dofs(), get_rsd_alternatives_rotamer(), options_, rigid_body_rotamer_, and sampler_.
Referenced by initialize_sampler().
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References core::chemical::ResidueTypeBase::aa(), core::chemical::aa_asp, core::chemical::aa_glu, core::chemical::aa_phe, core::chemical::aa_tyr, core::chemical::ResidueType::atom_index(), core::id::BB, core::chemical::rna::CHI, core::pose::Pose::fold_tree(), core::kinematics::FoldTree::get_residue_edge(), core::chemical::ResidueType::mainchain_atoms(), moving_res_, moving_res_list_, core::chemical::ResidueType::n_proton_chi(), core::chemical::ResidueTypeBase::name(), core::chemical::ResidueType::nchi(), options_, core::chemical::rings::PHI, core::pose::Pose::residue_type(), and protocols::TR().
Referenced by initialize_sampler().
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References core::chemical::rna::CHI, moving_res_, moving_res_list_, core::chemical::ResidueTypeBase::name(), options_, core::pose::Pose::residue_type(), rigid_body_rotamer_, and protocols::TR().
Referenced by initialize_sampler().
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References core::pose::Pose::clone(), core::chemical::ResidueTypeBase::is_RNA(), moving_partition_res_, moving_res_, options_, residue_alternative_sets_, core::pose::Pose::residue_type(), rigid_body_modeler_, protocols::stepwise::modeler::rna::rigid_body::setup_pose_with_moving_residue_alternative_list(), and which_residue_alternative_set_is_moving_residue().
Referenced by presample_virtual_sugars().
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References core::chemical::ResidueTypeBase::aa(), core::chemical::aa_h2o, protocols::stepwise::modeler::rna::add_harmonic_chain_break_constraint(), core::pose::add_variant_type_to_pose_residue(), presample_virtual_sugars(), core::pose::Pose::residue_type(), rna_cutpoints_closed_, core::pose::Pose::size(), and core::chemical::VIRTUAL_RESIDUE_VARIANT.
Referenced by apply().
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References base_centroid_checker_, clusterer_, core::chemical::DEOXY_O2PRIME, protocols::moves::Mover::get_native_pose(), core::chemical::ResidueTypeBase::has_variant_type(), core::chemical::ResidueType::is_NA(), core::chemical::ResidueTypeBase::is_RNA(), kic_modeler_, master_packer_, moving_partition_res_, moving_res_, moving_res_list_, options_, protein_ccd_closers_, protein_ccd_poses_, protein_connection_, reference_res_, core::pose::Pose::residue_type(), rigid_body_modeler_, rna_atr_rep_checker_, rna_chain_closable_geometry_checkers_, rna_chain_closure_checkers_, rna_cutpoints_closed_, rna_five_prime_chain_breaks_, scorefxn_, screeners_, screening_pose_, tag_definition_, user_input_VDW_bin_checker_, VDW_bin_checker_, virt_sugar_atr_rep_screen_, virt_sugar_screening_pose_, and working_parameters_.
Referenced by initialize_screeners().
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References core::chemical::ResidueType::atom_index(), core::pose::Pose::fold_tree(), protocols::stepwise::sampler::protein::get_basic_protein_sampler(), core::kinematics::FoldTree::get_residue_edge(), input_streams_, protocols::stepwise::modeler::protein::loop_close::kic_close_loops_in_samples(), moving_res_, moving_res_list_, core::chemical::ResidueTypeBase::name(), options_, core::chemical::rings::PHI, protein_cutpoints_closed_, core::pose::Pose::residue_type(), protocols::TR(), and working_parameters_.
Referenced by initialize_sampler().
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References base_centroid_checker_, core::chemical::ResidueType::is_NA(), core::chemical::ResidueTypeBase::is_polymer(), max_distance_squared_, moving_res_, moving_res_base_stub_, protein_connection_, core::pose::Pose::residue_type(), rigid_body_rotamer_, rna_chain_closable_geometry_checkers_, rna_five_prime_chain_breaks_, screeners_, tag_definition_, user_input_VDW_bin_checker_, VDW_bin_checker_, and virt_sugar_screening_pose_.
Referenced by initialize_screeners().
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References get_rsd_alternatives_rotamer(), kic_modeler_, moving_res_list_, options_, rna_cutpoints_closed_, sampler_, protocols::stepwise::sampler::rna::setup_sampler(), and working_parameters_.
Referenced by initialize_sampler().
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References core::pose::Pose::clone(), initialize_carbohydrate_bond_sampler(), initialize_euler_angle_grid_parameters(), initialize_full_rigid_body_sampler(), initialize_generic_polymer_bond_sampler(), initialize_ligand_bond_sampler(), initialize_protein_bond_sampler(), initialize_rna_bond_sampler(), initialize_tna_bond_sampler(), initialize_xyz_grid_parameters(), core::chemical::ResidueType::is_carbohydrate(), core::chemical::ResidueTypeBase::is_polymer(), core::chemical::ResidueTypeBase::is_RNA(), core::chemical::ResidueType::is_TNA(), moving_ligand_, moving_res_, pose_list_, protein_connection_, core::pose::Pose::residue_type(), rigid_body_modeler_, sampler_, and protocols::TR().
Referenced by apply().
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References get_rsd_alternatives_rotamer(), kic_modeler_, moving_res_list_, options_, rna_cutpoints_closed_, sampler_, protocols::stepwise::sampler::rna::setup_sampler(), and working_parameters_.
Referenced by initialize_sampler().
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References core::pose::Pose::aa(), core::chemical::aa_vrt, protocols::stepwise::modeler::rna::figure_out_moving_rna_chain_breaks(), figure_out_reference_res(), protocols::toolbox::rigid_body::figure_out_reference_res_for_jump(), protocols::stepwise::modeler::is_protein(), kic_modeler_, moving_partition_res_, moving_res_, moving_res_list_, options_, protein_connection_, rigid_body_modeler_, rna_chain_break_gap_sizes_, rna_cutpoints_closed_, rna_five_prime_chain_breaks_, and rna_three_prime_chain_breaks_.
Referenced by apply().
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References get_moving_rsd_list(), protocols::stepwise::modeler::rna::rigid_body::initialize_xyz_parameters(), max_distance_squared_, moving_ligand_, options_, rigid_body_rotamer_, protocols::stepwise::sampler::rigid_body::RigidBodyStepWiseSamplerValueRange::set_centroid_bin_max(), protocols::stepwise::sampler::rigid_body::RigidBodyStepWiseSamplerValueRange::set_centroid_bin_min(), protocols::stepwise::sampler::rigid_body::RigidBodyStepWiseSamplerValueRange::set_max_distance(), protocols::TR(), and truly_floating_base().
Referenced by initialize_sampler().
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References input_streams_.
Referenced by protocols::stepwise::modeler::StepWiseModeler::do_sampling().
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References master_packer_.
Referenced by protocols::stepwise::modeler::StepWiseModeler::do_sampling().
void protocols::stepwise::modeler::StepWiseConnectionSampler::set_options | ( | options::StepWiseModelerOptionsCOP | options | ) |
References options_.
Referenced by protocols::stepwise::modeler::StepWiseModeler::do_sampling().
void protocols::stepwise::modeler::StepWiseConnectionSampler::set_pose_list | ( | utility::vector1< core::pose::PoseOP > & | pose_list | ) |
References pose_list_.
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References scorefxn_.
Referenced by protocols::stepwise::modeler::StepWiseModeler::do_sampling().
void protocols::stepwise::modeler::StepWiseConnectionSampler::set_user_input_VDW_bin_checker | ( | rna::checker::RNA_VDW_BinCheckerOP const & | user_input_VDW_bin_checker | ) |
References user_input_VDW_bin_checker_.
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References moving_res_, reference_res_, and rna_cutpoints_closed_.
Referenced by initialize_xyz_grid_parameters().
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References moving_res_, and residue_alternative_sets_.
Referenced by get_moving_rsd_list(), and initialize_moving_residue_pose_list().
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Referenced by apply(), initialize_checkers(), and initialize_pose_level_screeners().
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Referenced by initialize_protein_bond_sampler(), and set_input_streams().
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Referenced by initialize_checkers(), initialize_pose_level_screeners(), and set_master_packer().
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Referenced by initialize_residue_level_screeners(), and initialize_xyz_grid_parameters().
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Referenced by apply(), initialize_euler_angle_grid_parameters(), initialize_sampler(), and initialize_xyz_grid_parameters().
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Referenced by figure_out_reference_res(), figure_out_reference_res_with_rigid_body_rotamer(), get_moving_rsd_list(), initialize_carbohydrate_bond_sampler(), initialize_checkers(), initialize_generic_polymer_bond_sampler(), initialize_ligand_bond_sampler(), initialize_moving_residue_pose_list(), initialize_pose_level_screeners(), initialize_protein_bond_sampler(), initialize_residue_level_screeners(), initialize_sampler(), initialize_screeners(), initialize_useful_info(), presample_virtual_sugars(), truly_floating_base(), and which_residue_alternative_set_is_moving_residue().
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Referenced by initialize_residue_level_screeners().
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Referenced by figure_out_reference_res(), initialize_carbohydrate_bond_sampler(), initialize_checkers(), initialize_generic_polymer_bond_sampler(), initialize_ligand_bond_sampler(), initialize_pose_level_screeners(), initialize_protein_bond_sampler(), initialize_rna_bond_sampler(), initialize_tna_bond_sampler(), and initialize_useful_info().
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Referenced by apply(), get_max_ntries(), get_num_pose_kept(), initialize_checkers(), initialize_euler_angle_grid_parameters(), initialize_full_rigid_body_sampler(), initialize_generic_polymer_bond_sampler(), initialize_ligand_bond_sampler(), initialize_moving_residue_pose_list(), initialize_pose_level_screeners(), initialize_protein_bond_sampler(), initialize_rna_bond_sampler(), initialize_tna_bond_sampler(), initialize_useful_info(), initialize_xyz_grid_parameters(), presample_virtual_sugars(), and set_options().
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Referenced by apply(), get_pose_list(), initialize_sampler(), and set_pose_list().
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Referenced by initialize_checkers(), and initialize_pose_level_screeners().
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Referenced by initialize_checkers(), and initialize_pose_level_screeners().
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Referenced by initialize_checkers(), and initialize_protein_bond_sampler().
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Referenced by figure_out_reference_res(), get_max_ntries(), get_moving_rsd_list(), get_num_pose_kept(), initialize_checkers(), initialize_moving_residue_pose_list(), initialize_pose_level_screeners(), initialize_sampler(), initialize_screeners(), initialize_useful_info(), and presample_virtual_sugars().
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Referenced by initialize_checkers(), and initialize_pose_level_screeners().
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Referenced by initialize_checkers(), and initialize_useful_info().
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Referenced by initialize_checkers(), initialize_pose_level_screeners(), and initialize_residue_level_screeners().
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Referenced by get_max_ntries(), initialize_checkers(), and initialize_pose_level_screeners().
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Referenced by initialize_checkers(), and initialize_useful_info().
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Referenced by initialize_checkers(), initialize_pose_level_screeners(), presample_virtual_sugars(), and set_scorefxn().
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Referenced by apply(), initialize_pose_level_screeners(), initialize_residue_level_screeners(), and initialize_screeners().
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Referenced by initialize_checkers(), and initialize_pose_level_screeners().
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Referenced by initialize_pose_level_screeners(), and initialize_residue_level_screeners().
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Referenced by initialize_checkers(), initialize_pose_level_screeners(), and initialize_residue_level_screeners().
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Referenced by initialize_pose_level_screeners().
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Referenced by initialize_checkers(), initialize_pose_level_screeners(), and initialize_residue_level_screeners().
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