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Rosetta Protocols
2015.09
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Classes | |
class | StepWiseCSA_JobDistributor |
class | StepWiseJobDistributor |
class | StepWiseMonteCarloJobDistributor |
Typedefs | |
typedef utility::pointer::shared_ptr < FullModelInfoSetupFromCommandLine > | FullModelInfoSetupFromCommandLineOP |
typedef utility::pointer::shared_ptr < FullModelInfoSetupFromCommandLine const > | FullModelInfoSetupFromCommandLineCOP |
typedef utility::pointer::shared_ptr < StepWiseCSA_JobDistributor > | StepWiseCSA_JobDistributorOP |
typedef utility::pointer::shared_ptr < StepWiseCSA_JobDistributor const > | StepWiseCSA_JobDistributorCOP |
typedef utility::pointer::shared_ptr < StepWiseJobDistributor > | StepWiseJobDistributorOP |
typedef utility::pointer::shared_ptr < StepWiseJobDistributor const > | StepWiseJobDistributorCOP |
typedef utility::pointer::shared_ptr < StepWiseMonteCarloJobDistributor > | StepWiseMonteCarloJobDistributorOP |
typedef utility::pointer::shared_ptr < StepWiseMonteCarloJobDistributor const > | StepWiseMonteCarloJobDistributorCOP |
Functions | |
core::pose::PoseOP | get_pdb_with_full_model_info (std::string const input_file, core::chemical::ResidueTypeSetCAP rsd_set) |
core::pose::PoseOP | get_pdb_and_cleanup (std::string const input_file, core::chemical::ResidueTypeSetCAP rsd_set) |
void | cleanup (pose::Pose &pose) |
void | initialize_native_and_align_pose (PoseOP &native_pose, PoseOP &align_pose, core::chemical::ResidueTypeSetCAP rsd_set) |
pose::PoseOP | initialize_pose_and_other_poses_from_command_line (core::chemical::ResidueTypeSetCAP rsd_set) |
void | get_other_poses (utility::vector1< pose::PoseOP > &other_poses, utility::vector1< std::string > const &other_files, core::chemical::ResidueTypeSetCAP rsd_set) |
void | fill_full_model_info_from_command_line (pose::Pose &pose) |
void | fill_full_model_info_from_command_line (vector1< PoseOP > &pose_ops) |
void | fill_full_model_info_from_command_line (pose::Pose &pose, vector1< PoseOP > &other_pose_ops) |
std::string | get_concatenated_sequence (vector1< core::sequence::SequenceCOP > const &fasta_sequences) |
vector1< Size > | get_cutpoints (vector1< core::sequence::SequenceCOP > const &fasta_sequences, vector1< char > const &conventional_chains, vector1< int > const &conventional_numbering) |
void | get_conventional_chains_and_numbering (vector1< core::sequence::SequenceCOP > const &fasta_sequences, vector1< char > &conventional_chains, vector1< int > &conventional_numbering) |
std::map< Size, std::string > | parse_out_non_standard_residues (vector1< core::sequence::SequenceOP > &fasta_sequences) |
std::map< Size, std::string > | parse_out_non_standard_residues (std::string &sequence) |
void | fill_full_model_info_from_command_line (vector1< Pose * > &pose_pointers) |
void | setup_fold_trees (vector1< Pose * > &pose_pointers, vector1< Size > &cutpoint_open_in_full_model, vector1< Size > &fixed_domain_map, vector1< Size > const &cutpoint_closed, vector1< Size > const &extra_minimize_res, vector1< Size > const &extra_minimize_jump_res, vector1< Size > const &sample_res, vector1< Size > const &working_res, vector1< Size > const &jump_res, vector1< Size > const &preferred_root_res, vector1< Size > const &virtual_sugar_res, FullModelParameters const &full_model_parameters, vector1< vector1< Size > > const &pose_res_lists) |
void | update_pose_fold_tree (pose::Pose &pose, vector1< Size > const &res_list, vector1< Size > const &extra_min_res, vector1< Size > const &sample_res, vector1< Size > const &jump_res, core::pose::full_model_info::FullModelParameters const &full_model_parameters) |
void | define_chains (pose::Pose const &pose, vector1< vector1< Size > > &all_res_in_chain, vector1< vector1< Size > > &all_fixed_res_in_chain, vector1< Size > const &res_list, vector1< Size > const &moveable_res) |
void | setup_user_defined_jumps (vector1< Size > const &jump_res, vector1< Size > &jump_partners1, vector1< Size > &jump_partners2, vector1< std::pair< Size, Size > > &chain_connections, vector1< Size > const &res_list, vector1< vector1< Size > > const &all_res_in_chain) |
Size | get_chain (Size const i, vector1< vector1< Size > > const &all_res_in_chain) |
void | setup_jumps (core::pose::Pose const &pose, vector1< Size > &jump_partners1, vector1< Size > &jump_partners2, vector1< std::pair< Size, Size > > &chain_connections, vector1< vector1< Size > > const &all_res_in_chain, std::pair< vector1< int >, vector1< char > > const &resnum_and_chain_in_pose) |
FoldTree | get_tree (pose::Pose const &pose, vector1< Size > const &cuts, vector1< Size > const &jump_partners1, vector1< Size > const &jump_partners2) |
FoldTree | get_tree (Size const nres, vector1< Size > const &cuts, vector1< Size > const &jump_partners1, vector1< Size > const &jump_partners2, vector1< std::string > const &jump_atoms1, vector1< std::string > const &jump_atoms2) |
void | update_fixed_domain_from_extra_minimize_jump_pairs (utility::vector1< Size > &fixed_domain, pose::Pose const &pose, utility::vector1< Size > const &res_list, utility::vector1< std::pair< Size, Size > > const &extra_minimize_jump_pairs) |
void | update_fixed_domain_from_extra_minimize_jump_res (vector1< Size > &fixed_domain, pose::Pose const &pose, vector1< Size > const &res_list, vector1< Size > const &extra_minimize_jump_res) |
void | add_cutpoint_closed (pose::Pose &pose, vector1< Size > const &res_list, vector1< Size > const &cutpoint_closed) |
void | put_in_cutpoint (pose::Pose &pose, Size const i) |
void | add_virtual_sugar_res (pose::Pose &pose, vector1< Size > const &res_list, vector1< Size > const &virtual_sugar_res) |
utility::vector1< Size > | figure_out_working_res (utility::vector1< Size > const &input_domain_map, utility::vector1< Size > const &sample_res) |
utility::vector1< Size > | figure_out_sample_res (utility::vector1< Size > const &input_domain_map, utility::vector1< Size > const &working_res) |
void | check_working_res (utility::vector1< Size > const &working_res, utility::vector1< Size > const &input_domain_map, utility::vector1< Size > const &sample_res) |
void | figure_out_motif_mode (utility::vector1< Size > &extra_min_res, utility::vector1< Size > &terminal_res, utility::vector1< Size > const &working_res, utility::vector1< Size > const &input_domain_map, utility::vector1< Size > const &cutpoint_open_in_full_model) |
bool | looks_like_reference_pose (utility::vector1< Size > const &input_domain_map) |
void | update_jump_res (utility::vector1< Size > &jump_res, utility::vector1< Size > const &extra_minimize_jump_res) |
void | check_extra_minimize_res_are_input (utility::vector1< core::Size > const &extra_minimize_res, utility::vector1< core::Size > const &input_domain_map) |
utility::vector1< Size > | figure_out_fixed_domain_map (utility::vector1< Size > const &input_domain_map, utility::vector1< Size > const &extra_minimize_res) |
utility::vector1< Size > | figure_out_dock_domain_map (utility::vector1< Size > &cutpoint_open_in_full_model, utility::vector1< utility::vector1< Size > > const &pose_res_lists, utility::vector1< Size > const &working_res, utility::vector1< Size > const &sample_res, Size const nres) |
bool | just_modeling_RNA (utility::vector1< std::string > const &fasta_files) |
void | setup_user_defined_jumps (vector1< core::Size > const &jump_res, vector1< core::Size > &jump_partners1, vector1< core::Size > &jump_partners2, vector1< std::pair< core::Size, core::Size > > &chain_connections, vector1< core::Size > const &res_list, vector1< vector1< core::Size > > const &all_res_in_chain) |
void | setup_jumps (core::pose::Pose const &pose, vector1< core::Size > &jump_partners1, vector1< core::Size > &jump_partners2, vector1< std::pair< core::Size, core::Size > > &chain_connections, vector1< vector1< core::Size > > const &all_res_in_chain, std::pair< vector1< int >, vector1< char > > const &resnum_and_chain_in_pose) |
typedef utility::pointer::shared_ptr< FullModelInfoSetupFromCommandLine const > protocols::stepwise::setup::FullModelInfoSetupFromCommandLineCOP |
typedef utility::pointer::shared_ptr< FullModelInfoSetupFromCommandLine > protocols::stepwise::setup::FullModelInfoSetupFromCommandLineOP |
typedef utility::pointer::shared_ptr< StepWiseCSA_JobDistributor const > protocols::stepwise::setup::StepWiseCSA_JobDistributorCOP |
typedef utility::pointer::shared_ptr< StepWiseCSA_JobDistributor > protocols::stepwise::setup::StepWiseCSA_JobDistributorOP |
typedef utility::pointer::shared_ptr< StepWiseJobDistributor const > protocols::stepwise::setup::StepWiseJobDistributorCOP |
typedef utility::pointer::shared_ptr< StepWiseJobDistributor > protocols::stepwise::setup::StepWiseJobDistributorOP |
typedef utility::pointer::shared_ptr< StepWiseMonteCarloJobDistributor const > protocols::stepwise::setup::StepWiseMonteCarloJobDistributorCOP |
typedef utility::pointer::shared_ptr< StepWiseMonteCarloJobDistributor > protocols::stepwise::setup::StepWiseMonteCarloJobDistributorOP |
void protocols::stepwise::setup::add_cutpoint_closed | ( | pose::Pose & | pose, |
vector1< Size > const & | res_list, | ||
vector1< Size > const & | cutpoint_closed | ||
) |
void protocols::stepwise::setup::add_virtual_sugar_res | ( | pose::Pose & | pose, |
vector1< Size > const & | res_list, | ||
vector1< Size > const & | virtual_sugar_res | ||
) |
References core::pose::add_variant_type_to_pose_residue(), core::pose::Pose::fold_tree(), utility::vector1< T, class >::has_value(), utility::vector1< T, class >::index(), core::kinematics::FoldTree::is_cutpoint(), runtime_assert, and core::pose::Pose::total_residue().
Referenced by setup_fold_trees().
void protocols::stepwise::setup::check_extra_minimize_res_are_input | ( | utility::vector1< core::Size > const & | extra_minimize_res, |
utility::vector1< core::Size > const & | input_domain_map | ||
) |
References runtime_assert.
Referenced by fill_full_model_info_from_command_line().
void protocols::stepwise::setup::check_working_res | ( | utility::vector1< Size > const & | working_res, |
utility::vector1< Size > const & | input_domain_map, | ||
utility::vector1< Size > const & | sample_res | ||
) |
References utility::vector1< T, class >::has_value(), looks_like_reference_pose(), runtime_assert, and utility_exit_with_message.
Referenced by fill_full_model_info_from_command_line().
void protocols::stepwise::setup::cleanup | ( | pose::Pose & | pose | ) |
utility::vector1< core::Size > protocols::stepwise::setup::figure_out_dock_domain_map | ( | utility::vector1< Size > & | cutpoint_open_in_full_model, |
utility::vector1< utility::vector1< Size > > const & | pose_res_lists, | ||
utility::vector1< Size > const & | working_res, | ||
utility::vector1< Size > const & | sample_res, | ||
Size const | nres | ||
) |
utility::vector1< core::Size > protocols::stepwise::setup::figure_out_fixed_domain_map | ( | utility::vector1< Size > const & | input_domain_map, |
utility::vector1< Size > const & | extra_minimize_res | ||
) |
Referenced by fill_full_model_info_from_command_line().
void protocols::stepwise::setup::figure_out_motif_mode | ( | utility::vector1< Size > & | extra_min_res, |
utility::vector1< Size > & | terminal_res, | ||
utility::vector1< Size > const & | working_res, | ||
utility::vector1< Size > const & | input_domain_map, | ||
utility::vector1< Size > const & | cutpoint_open_in_full_model | ||
) |
References utility::vector1< T, class >::has_value(), looks_like_reference_pose(), and runtime_assert.
Referenced by fill_full_model_info_from_command_line().
utility::vector1< core::Size > protocols::stepwise::setup::figure_out_sample_res | ( | utility::vector1< Size > const & | input_domain_map, |
utility::vector1< Size > const & | working_res | ||
) |
References utility::vector1< T, class >::has_value().
Referenced by fill_full_model_info_from_command_line().
utility::vector1< core::Size > protocols::stepwise::setup::figure_out_working_res | ( | utility::vector1< Size > const & | input_domain_map, |
utility::vector1< Size > const & | sample_res | ||
) |
References utility::vector1< T, class >::has_value().
Referenced by fill_full_model_info_from_command_line().
void protocols::stepwise::setup::fill_full_model_info_from_command_line | ( | pose::Pose & | pose | ) |
References fill_full_model_info_from_command_line().
void protocols::stepwise::setup::fill_full_model_info_from_command_line | ( | vector1< PoseOP > & | pose_ops | ) |
References fill_full_model_info_from_command_line(), and runtime_assert.
void protocols::stepwise::setup::fill_full_model_info_from_command_line | ( | pose::Pose & | pose, |
vector1< PoseOP > & | other_pose_ops | ||
) |
void protocols::stepwise::setup::fill_full_model_info_from_command_line | ( | vector1< Pose * > & | pose_pointers | ) |
References core::pose::full_model_info::CALC_RMS, check_extra_minimize_res_are_input(), check_working_res(), core::pose::full_model_info::CUTPOINT_OPEN, core::pose::Pose::data(), core::pose::full_model_info::DOCK_DOMAIN, core::pose::full_model_info::EXTRA_MINIMIZE, core::pose::full_model_info::EXTRA_MINIMIZE_JUMP, figure_out_dock_domain_map(), figure_out_fixed_domain_map(), figure_out_motif_mode(), figure_out_sample_res(), figure_out_working_res(), core::pose::full_model_info::FIXED_DOMAIN, core::pose::datacache::CacheableDataType::FULL_MODEL_INFO, core::pose::full_model_info::get_chains_from_pdb_info(), get_concatenated_sequence(), get_conventional_chains_and_numbering(), get_cutpoints(), core::pose::full_model_info::get_res_num_from_pdb_info(), core::pose::full_model_info::INPUT_DOMAIN, core::pose::full_model_info::JUMP, core::pose::full_model_info::make_sure_full_model_info_is_setup(), option, parse_out_non_standard_residues(), core::pose::full_model_info::PREFERRED_ROOT, core::sequence::read_fasta_file(), core::pose::full_model_info::RNA_BULGE, core::pose::full_model_info::RNA_SYN_CHI, core::pose::full_model_info::RNA_TERMINAL, core::pose::full_model_info::SAMPLE, basic::datacache::BasicDataCache::set(), setup_fold_trees(), core::pose::Pose::total_residue(), update_jump_res(), core::pose::full_model_info::update_pose_objects_from_full_model_info(), user, and core::pose::full_model_info::WORKING.
Referenced by fill_full_model_info_from_command_line(), get_pdb_with_full_model_info(), and initialize_pose_and_other_poses_from_command_line().
core::Size protocols::stepwise::setup::get_chain | ( | Size const | i, |
vector1< vector1< Size > > const & | all_res_in_chain | ||
) |
References has_value().
Referenced by setup_user_defined_jumps().
std::string protocols::stepwise::setup::get_concatenated_sequence | ( | vector1< core::sequence::SequenceCOP > const & | fasta_sequences | ) |
Referenced by fill_full_model_info_from_command_line().
void protocols::stepwise::setup::get_conventional_chains_and_numbering | ( | vector1< core::sequence::SequenceCOP > const & | fasta_sequences, |
vector1< char > & | conventional_chains, | ||
vector1< int > & | conventional_numbering | ||
) |
References utility::get_resnum_and_chain(), q, runtime_assert, size(), and utility::string_split().
Referenced by fill_full_model_info_from_command_line().
vector1< Size > protocols::stepwise::setup::get_cutpoints | ( | vector1< core::sequence::SequenceCOP > const & | fasta_sequences, |
vector1< char > const & | conventional_chains, | ||
vector1< int > const & | conventional_numbering | ||
) |
References utility::vector1< T, class >::has_value(), and runtime_assert.
Referenced by fill_full_model_info_from_command_line().
void protocols::stepwise::setup::get_other_poses | ( | utility::vector1< pose::PoseOP > & | other_poses, |
utility::vector1< std::string > const & | other_files, | ||
core::chemical::ResidueTypeSetCAP | rsd_set | ||
) |
References get_pdb_and_cleanup().
Referenced by initialize_pose_and_other_poses_from_command_line().
core::pose::PoseOP protocols::stepwise::setup::get_pdb_and_cleanup | ( | std::string const | input_file, |
core::chemical::ResidueTypeSetCAP | rsd_set | ||
) |
core::pose::PoseOP protocols::stepwise::setup::get_pdb_with_full_model_info | ( | std::string const | input_file, |
core::chemical::ResidueTypeSetCAP | rsd_set | ||
) |
References fill_full_model_info_from_command_line(), and get_pdb_and_cleanup().
Referenced by initialize_native_and_align_pose().
void protocols::stepwise::setup::initialize_native_and_align_pose | ( | PoseOP & | native_pose, |
PoseOP & | align_pose, | ||
core::chemical::ResidueTypeSetCAP | rsd_set | ||
) |
core::pose::PoseOP protocols::stepwise::setup::initialize_pose_and_other_poses_from_command_line | ( | core::chemical::ResidueTypeSetCAP | rsd_set | ) |
bool protocols::stepwise::setup::just_modeling_RNA | ( | utility::vector1< std::string > const & | fasta_files | ) |
References parse_out_non_standard_residues(), and core::sequence::read_fasta_file().
bool protocols::stepwise::setup::looks_like_reference_pose | ( | utility::vector1< Size > const & | input_domain_map | ) |
Referenced by check_working_res(), and figure_out_motif_mode().
std::map< Size, std::string > protocols::stepwise::setup::parse_out_non_standard_residues | ( | vector1< core::sequence::SequenceOP > & | fasta_sequences | ) |
References parse_out_non_standard_residues().
Referenced by protocols::stepwise::modeler::rna::helix::RNA_HelixAssembler::apply().
std::map< core::Size, std::string > protocols::stepwise::setup::parse_out_non_standard_residues | ( | std::string & | sequence | ) |
References core::pose::parse_sequence().
Referenced by fill_full_model_info_from_command_line(), just_modeling_RNA(), and parse_out_non_standard_residues().
void protocols::stepwise::setup::put_in_cutpoint | ( | pose::Pose & | pose, |
Size const | i | ||
) |
References core::chemical::rna::default_jump_atom(), core::kinematics::FoldTree::downstream_jump_residue(), core::pose::Pose::fold_tree(), core::chemical::ResidueType::is_RNA(), core::kinematics::FoldTree::new_jump(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), core::kinematics::FoldTree::set_jump_atoms(), and core::kinematics::FoldTree::upstream_jump_residue().
Referenced by add_cutpoint_closed(), and setup_fold_trees().
void protocols::stepwise::setup::setup_fold_trees | ( | vector1< Pose * > & | pose_pointers, |
vector1< Size > & | cutpoint_open_in_full_model, | ||
vector1< Size > & | fixed_domain_map, | ||
vector1< Size > const & | cutpoint_closed, | ||
vector1< Size > const & | extra_minimize_res, | ||
vector1< Size > const & | extra_minimize_jump_res, | ||
vector1< Size > const & | sample_res, | ||
vector1< Size > const & | working_res, | ||
vector1< Size > const & | jump_res, | ||
vector1< Size > const & | preferred_root_res, | ||
vector1< Size > const & | virtual_sugar_res, | ||
FullModelParameters const & | full_model_parameters, | ||
vector1< vector1< Size > > const & | pose_res_lists | ||
) |
References add_cutpoint_closed(), add_virtual_sugar_res(), core::pose::Pose::fold_tree(), utility::vector1< T, class >::has_value(), core::chemical::ResidueType::has_variant_type(), core::kinematics::FoldTree::is_cutpoint(), core::chemical::ResidueType::is_protein(), core::chemical::ResidueType::is_RNA(), put_in_cutpoint(), protocols::stepwise::modeler::reroot(), core::pose::Pose::residue_type(), core::pose::Pose::total_residue(), core::pose::TR(), update_fixed_domain_from_extra_minimize_jump_res(), and update_pose_fold_tree().
Referenced by fill_full_model_info_from_command_line().
void protocols::stepwise::setup::setup_jumps | ( | core::pose::Pose const & | pose, |
vector1< core::Size > & | jump_partners1, | ||
vector1< core::Size > & | jump_partners2, | ||
vector1< std::pair< core::Size, core::Size > > & | chain_connections, | ||
vector1< vector1< core::Size > > const & | all_res_in_chain, | ||
std::pair< vector1< int >, vector1< char > > const & | resnum_and_chain_in_pose | ||
) |
void protocols::stepwise::setup::setup_jumps | ( | core::pose::Pose const & | pose, |
vector1< Size > & | jump_partners1, | ||
vector1< Size > & | jump_partners2, | ||
vector1< std::pair< Size, Size > > & | chain_connections, | ||
vector1< vector1< Size > > const & | all_res_in_chain, | ||
std::pair< vector1< int >, vector1< char > > const & | resnum_and_chain_in_pose | ||
) |
void protocols::stepwise::setup::setup_user_defined_jumps | ( | vector1< core::Size > const & | jump_res, |
vector1< core::Size > & | jump_partners1, | ||
vector1< core::Size > & | jump_partners2, | ||
vector1< std::pair< core::Size, core::Size > > & | chain_connections, | ||
vector1< core::Size > const & | res_list, | ||
vector1< vector1< core::Size > > const & | all_res_in_chain | ||
) |
void protocols::stepwise::setup::setup_user_defined_jumps | ( | vector1< Size > const & | jump_res, |
vector1< Size > & | jump_partners1, | ||
vector1< Size > & | jump_partners2, | ||
vector1< std::pair< Size, Size > > & | chain_connections, | ||
vector1< Size > const & | res_list, | ||
vector1< vector1< Size > > const & | all_res_in_chain | ||
) |
void protocols::stepwise::setup::update_fixed_domain_from_extra_minimize_jump_pairs | ( | utility::vector1< Size > & | fixed_domain, |
pose::Pose const & | pose, | ||
utility::vector1< Size > const & | res_list, | ||
utility::vector1< std::pair< Size, Size > > const & | extra_minimize_jump_pairs | ||
) |
References core::kinematics::FoldTree::downstream_jump_residue(), core::pose::Pose::fold_tree(), utility::vector1< T, class >::has_value(), utility::vector1< T, class >::index(), core::kinematics::FoldTree::jump_exists(), core::kinematics::FoldTree::jump_nr(), max(), core::kinematics::FoldTree::partition_by_jump(), runtime_assert, and core::pose::Pose::total_residue().
Referenced by update_fixed_domain_from_extra_minimize_jump_res().
void protocols::stepwise::setup::update_fixed_domain_from_extra_minimize_jump_res | ( | vector1< Size > & | fixed_domain, |
pose::Pose const & | pose, | ||
vector1< Size > const & | res_list, | ||
vector1< Size > const & | extra_minimize_jump_res | ||
) |
References update_fixed_domain_from_extra_minimize_jump_pairs().
Referenced by setup_fold_trees().
void protocols::stepwise::setup::update_jump_res | ( | utility::vector1< Size > & | jump_res, |
utility::vector1< Size > const & | extra_minimize_jump_res | ||
) |
References q, and runtime_assert.
Referenced by fill_full_model_info_from_command_line().
void protocols::stepwise::setup::update_pose_fold_tree | ( | pose::Pose & | pose, |
vector1< Size > const & | res_list, | ||
vector1< Size > const & | extra_min_res, | ||
vector1< Size > const & | sample_res, | ||
vector1< Size > const & | jump_res, | ||
core::pose::full_model_info::FullModelParameters const & | full_model_parameters | ||
) |