Rosetta
|
Classes | |
class | Clusterer |
class | MPI_Refine_Emperor |
class | MPI_Refine_Master |
class | MPI_Refinement |
class | MultiObjective |
struct | MethodParams |
class | Scheduler |
class | Serial_Refine |
class | StructAvrgMover |
class | WorkUnit_CombinePose |
class | WorkUnit_NormalMode |
class | WorkUnit_RamaPerturber |
class | WorkUnit_LoopHash |
class | WorkUnit_FragInsert |
class | WorkUnit_KicCloser |
class | WorkUnit_PartialAbinitio |
class | WorkUnit_bbGauss |
class | WorkUnit_MD |
class | WorkUnit_Relax |
class | WorkUnit_Sampler |
Typedefs | |
typedef utility::pointer::shared_ptr< MultiObjective > | MultiObjectiveOP |
typedef utility::pointer::shared_ptr< MultiObjective const > | MultiObjectiveCOP |
typedef utility::pointer::shared_ptr< WorkUnit_Sampler > | WorkUnit_SamplerOP |
typedef utility::pointer::shared_ptr< WorkUnit_Sampler const > | WorkUnit_SamplerCOP |
Functions | |
static basic::Tracer | TR ("MPI.LHR.C") |
static basic::Tracer | TR ("MPI.LHR.E") |
static basic::Tracer | TR ("MPI.LHR.M") |
static basic::Tracer | TR ("MPI.LHR.A") |
static basic::Tracer | TR ("MPI.LHR.O") |
static basic::Tracer | TR ("MPI.LHR.S") |
static basic::Tracer | TR ("protocols.mpi_refinement.SerialRefine") |
static basic::Tracer | TR ("MPI.LHR.StructAvrger") |
utility::vector1< std::pair< core::Size, core::Size > > | get_loop_info_full (core::io::silent::SilentStructOP ss, utility::vector1< bool > &is_terminus, std::string const &mode) |
void | get_loop_info (core::io::silent::SilentStructOP ss, core::Size &res1, core::Size &res2, bool &is_terminus) |
void | constrain_residue (core::pose::Pose &pose, core::Size const resno, utility::vector1< core::Size > exclres, std::string const &cst_type, core::Real const stdev) |
utility::vector1< core::Size > | get_touched_res (core::pose::Pose const pose, utility::vector1< core::Size > const loopres, core::Real dist_cut) |
protocols::minimization_packing::PackRotamersMoverOP | setup_packer (core::pose::Pose const &pose, core::kinematics::MoveMap const mm, core::scoring::ScoreFunctionCOP sfxn) |
void | add_movemap_from_loopres (core::kinematics::MoveMap &mm, core::pose::Pose const &pose, utility::vector1< core::Size > const loopres, bool const nonideal) |
void | ramp_minpack_loop (core::pose::Pose &pose, utility::vector1< core::Size > const loopres, core::scoring::ScoreFunctionCOP sfxn, bool const nonideal, bool const ramp, bool const efficient, bool const envmin) |
void | ramp_minpack_pose (core::pose::Pose &pose, core::scoring::ScoreFunctionCOP sfxn, bool const nonideal, bool const ramp) |
void | add_poseinfo_to_ss (core::io::silent::SilentStruct &ss, core::pose::Pose const &ref_pose, std::string const &suffix) |
core::Real | Zscore_to_library (core::Real const score, core::Real const mean, core::Real const stdev, core::Real const maxval, core::Real const minval) |
utility::vector1< core::Size > | loopstring_to_loopvector (std::string const &loopstr, core::Size const ext) |
utility::vector1< utility::vector1< core::Size > > | loopstring_to_loopregions (std::string const &loopstr) |
void | copy_pose_crd (core::pose::Pose const pose_frame, core::pose::Pose &pose_work, utility::vector1< utility::vector1< core::Size > > const loopregions) |
void | mean_and_stdev (utility::vector1< core::Real > values, core::Real const frac, core::Real &shave_cut, core::Real &mean, core::Real &stdev) |
void | superimpose_all (core::io::silent::SilentStructCOP ss_ref, protocols::wum::SilentStructStore &structs, utility::vector1< std::string > const columns_copy) |
core::Real | CA_Sscore (core::io::silent::SilentStructOP ss1, core::io::silent::SilentStructOP ss2, core::Real &rmsd, utility::vector1< core::Size > const &loopres, bool const superimpose, core::Real const dbase) |
core::Real | CA_Sscore (core::io::silent::SilentStructOP ss1, core::io::silent::SilentStructOP ss2, core::Real &rmsd, bool const superimpose, core::Real const dbase) |
core::Real | distance (core::io::silent::SilentStructOP ss1, core::io::silent::SilentStructOP ss2, std::string const &similarity_measure, bool const superimpose) |
void | add_init_dev_penalty (core::io::silent::SilentStructOP ss, ObjexxFCL::FArray2D< core::Real > const init_xyz, std::string const &mode, core::Real const iha_cut, core::Real const iha_penalty_slope) |
void | add_init_dev_penalty (core::io::silent::SilentStructOP ss, core::pose::Pose pose0, std::string const &mode, core::Real const iha_cut, core::Real const iha_penalty_slope) |
void | add_init_dev_penalty (protocols::wum::SilentStructStore &structs, core::pose::Pose const pose0, std::string const &mode, core::Real const iha_cut, core::Real const iha_penalty_slope) |
std::map< core::Size, utility::vector1< core::Real > > | read_ss2 (std::string ssfile) |
static basic::Tracer | TR ("WorkUnit_Sampler.AggressiveType") |
static basic::Tracer | TR ("WorkUnit_Sampler.LoopType") |
static basic::Tracer | TR ("WorkUnit_Sampler.Relax") |
static basic::Tracer | TR ("WorkUnit_Sampler") |
typedef utility::pointer::shared_ptr< MultiObjective const > protocols::mpi_refinement::MultiObjectiveCOP |
typedef utility::pointer::shared_ptr< MultiObjective > protocols::mpi_refinement::MultiObjectiveOP |
typedef utility::pointer::shared_ptr< WorkUnit_Sampler const > protocols::mpi_refinement::WorkUnit_SamplerCOP |
typedef utility::pointer::shared_ptr< WorkUnit_Sampler > protocols::mpi_refinement::WorkUnit_SamplerOP |
void protocols::mpi_refinement::add_init_dev_penalty | ( | core::io::silent::SilentStructOP | ss, |
core::pose::Pose | pose0, | ||
std::string const & | mode, | ||
core::Real const | iha_cut, | ||
core::Real const | iha_penalty_slope | ||
) |
void protocols::mpi_refinement::add_init_dev_penalty | ( | core::io::silent::SilentStructOP | ss, |
ObjexxFCL::FArray2D< core::Real > const | init_xyz, | ||
std::string const & | mode, | ||
core::Real const | iha_cut, | ||
core::Real const | iha_penalty_slope | ||
) |
void protocols::mpi_refinement::add_init_dev_penalty | ( | protocols::wum::SilentStructStore & | structs, |
core::pose::Pose const | pose0, | ||
std::string const & | mode, | ||
core::Real const | iha_cut, | ||
core::Real const | iha_penalty_slope | ||
) |
References protocols::comparative_modeling::features::A, add_init_dev_penalty(), core::chemical::element::F, protocols::wum::SilentStructStore::get_struct(), core::conformation::Residue::is_virtual_residue(), core::pose::Pose::residue(), protocols::wum::SilentStructStore::size(), core::pose::Pose::total_residue(), TR(), protocols::kinmatch::xyz(), and core::conformation::Residue::xyz().
void protocols::mpi_refinement::add_movemap_from_loopres | ( | core::kinematics::MoveMap & | mm, |
core::pose::Pose const & | pose, | ||
utility::vector1< core::Size > const | loopres, | ||
bool const | nonideal | ||
) |
void protocols::mpi_refinement::add_poseinfo_to_ss | ( | core::io::silent::SilentStruct & | ss, |
core::pose::Pose const & | ref_pose, | ||
std::string const & | suffix | ||
) |
References core::io::silent::SilentStruct::add_energy(), core::scoring::CA_gdttm(), core::io::silent::SilentStruct::fill_pose(), core::scoring::gdtha(), core::conformation::Residue::is_protein(), core::pose::Pose::pdb_info(), core::pose::Pose::residue(), and core::pose::Pose::size().
Referenced by protocols::mpi_refinement::MultiObjective::add_objective_function_info(), protocols::mpi_refinement::Serial_Refine::load_structures_from_cmdline_into_library(), and protocols::mpi_refinement::MPI_Refinement::load_structures_from_cmdline_into_library().
core::Real protocols::mpi_refinement::CA_Sscore | ( | core::io::silent::SilentStructOP | ss1, |
core::io::silent::SilentStructOP | ss2, | ||
core::Real & | rmsd, | ||
bool const | superimpose, | ||
core::Real const | dbase | ||
) |
References CA_Sscore(), and protocols::toolbox::superimpose().
core::Real protocols::mpi_refinement::CA_Sscore | ( | core::io::silent::SilentStructOP | ss1, |
core::io::silent::SilentStructOP | ss2, | ||
core::Real & | rmsd, | ||
utility::vector1< core::Size > const & | loopres, | ||
bool const | superimpose, | ||
core::Real const | dbase | ||
) |
References core::scoring::calpha_superimpose_pose(), core::conformation::Residue::has(), core::pose::Pose::residue(), protocols::toolbox::superimpose(), core::pose::Pose::total_residue(), and core::conformation::Residue::xyz().
Referenced by protocols::mpi_refinement::MPI_Refinement::add_structure_to_library_add_n_replace(), CA_Sscore(), protocols::mpi_refinement::MultiObjective::calculate_structure_diversity(), protocols::mpi_refinement::MPI_Refine_Master::create_WUs(), distance(), and protocols::mpi_refinement::Clusterer::get_distance().
void protocols::mpi_refinement::constrain_residue | ( | core::pose::Pose & | pose, |
core::Size const | resno, | ||
utility::vector1< core::Size > | exclres, | ||
std::string const & | cst_type, | ||
core::Real const | stdev | ||
) |
References core::pose::Pose::add_constraint(), core::conformation::Residue::atom_index(), core::conformation::Residue::has(), core::pose::Pose::residue(), core::pose::Pose::size(), core::pose::Pose::xyz(), and protocols::kinmatch::xyz().
Referenced by protocols::mpi_refinement::WorkUnit_PartialAbinitio::run().
void protocols::mpi_refinement::copy_pose_crd | ( | core::pose::Pose const | pose_frame, |
core::pose::Pose & | pose_work, | ||
utility::vector1< utility::vector1< core::Size > > const | loopregions | ||
) |
References core::conformation::Residue::atom_index(), core::conformation::Residue::atom_name(), core::conformation::Residue::has(), core::conformation::Residue::natoms(), core::pose::Pose::residue(), core::pose::Pose::set_xyz(), and core::conformation::Residue::xyz().
Referenced by protocols::mpi_refinement::WorkUnit_PartialAbinitio::run().
core::Real protocols::mpi_refinement::distance | ( | core::io::silent::SilentStructOP | ss1, |
core::io::silent::SilentStructOP | ss2, | ||
std::string const & | similarity_measure, | ||
bool const | superimpose | ||
) |
References CA_Sscore(), loopstring_to_loopvector(), protocols::toolbox::superimpose(), and TR().
Referenced by core::pose::ncbb::add_a3b_hbs_constraint(), core::pose::ncbb::add_generic_hbs_constraint(), core::pose::ncbb::add_hbs_constraint(), core::pose::ncbb::add_oop_constraint(), protocols::nonlocal::chunks_by_CA_CA_distance(), protocols::medal::cutpoint_probabilities(), core::io::determine_glycan_links(), protocols::mpi_refinement::Clusterer::energy_sort_cluster(), protocols::protein_interface_design::find_nearest_residue(), core::pose::carbohydrates::find_neighbor(), protocols::mpi_refinement::Clusterer::get_distance(), protocols::stepwise::modeler::rna::rigid_body::get_max_centroid_to_atom_distance(), protocols::magnesium::get_mg_ligands(), protocols::sic_dock::neighbor_count(), protocols::membrane::rsd_closest_to_chain_tm_com(), core::select::residue_selector::selection_positions(), protocols::loop_grower::transform_to_closest_symmunit(), and core::select::residue_selector::unselection_positions().
void protocols::mpi_refinement::get_loop_info | ( | core::io::silent::SilentStructOP | ss, |
core::Size & | res1, | ||
core::Size & | res2, | ||
bool & | is_terminus | ||
) |
utility::vector1< std::pair< core::Size, core::Size > > protocols::mpi_refinement::get_loop_info_full | ( | core::io::silent::SilentStructOP | ss, |
utility::vector1< bool > & | is_terminus, | ||
std::string const & | mode | ||
) |
utility::vector1< core::Size > protocols::mpi_refinement::get_touched_res | ( | core::pose::Pose const | pose, |
utility::vector1< core::Size > const | loopres, | ||
core::Real | dist_cut | ||
) |
utility::vector1< utility::vector1< core::Size > > protocols::mpi_refinement::loopstring_to_loopregions | ( | std::string const & | loopstr | ) |
References core::sequence::end, and protocols::loops::start.
Referenced by protocols::mpi_refinement::WorkUnit_PartialAbinitio::run().
utility::vector1< core::Size > protocols::mpi_refinement::loopstring_to_loopvector | ( | std::string const & | loopstr, |
core::Size const | ext | ||
) |
References core::sequence::end, and protocols::loops::start.
Referenced by protocols::mpi_refinement::MultiObjective::calculate_structure_diversity(), distance(), protocols::mpi_refinement::Clusterer::get_distance(), protocols::mpi_refinement::WorkUnit_Sampler::get_movemap(), and protocols::mpi_refinement::WorkUnit_PartialAbinitio::run().
void protocols::mpi_refinement::mean_and_stdev | ( | utility::vector1< core::Real > | values, |
core::Real const | frac, | ||
core::Real & | shave_cut, | ||
core::Real & | mean, | ||
core::Real & | stdev | ||
) |
References core::sequence::end, core::simple_metrics::metrics::mean, and protocols::loops::start.
Referenced by protocols::mpi_refinement::Scheduler::pick_enrich_methods().
void protocols::mpi_refinement::ramp_minpack_loop | ( | core::pose::Pose & | pose, |
utility::vector1< core::Size > const | loopres, | ||
core::scoring::ScoreFunctionCOP | sfxn, | ||
bool const | nonideal, | ||
bool const | ramp, | ||
bool const | efficient, | ||
bool const | envmin | ||
) |
References add_movemap_from_loopres(), core::scoring::cart_bonded, core::id::D, core::scoring::fa_rep, get_touched_res(), core::optimization::MinimizerOptions::max_iter(), core::pose::Pose::residue_type(), core::optimization::CartesianMinimizer::run(), core::kinematics::MoveMap::set(), core::kinematics::MoveMap::set_bb(), core::kinematics::MoveMap::set_chi(), core::kinematics::MoveMap::set_jump(), setup_packer(), and core::id::THETA.
Referenced by ramp_minpack_pose().
void protocols::mpi_refinement::ramp_minpack_pose | ( | core::pose::Pose & | pose, |
core::scoring::ScoreFunctionCOP | sfxn, | ||
bool const | nonideal, | ||
bool const | ramp | ||
) |
References ramp_minpack_loop(), and core::pose::Pose::size().
Referenced by protocols::mpi_refinement::Serial_Refine::load_structures_from_cmdline_into_library(), protocols::mpi_refinement::MPI_Refinement::load_structures_from_cmdline_into_library(), and protocols::mpi_refinement::StructAvrgMover::weighted_average().
std::map< core::Size, utility::vector1< core::Real > > protocols::mpi_refinement::read_ss2 | ( | std::string | ssfile | ) |
References protocols::sparta::split().
protocols::minimization_packing::PackRotamersMoverOP protocols::mpi_refinement::setup_packer | ( | core::pose::Pose const & | pose, |
core::kinematics::MoveMap const | mm, | ||
core::scoring::ScoreFunctionCOP | sfxn | ||
) |
void protocols::mpi_refinement::superimpose_all | ( | core::io::silent::SilentStructCOP | ss_ref, |
protocols::wum::SilentStructStore & | structs, | ||
utility::vector1< std::string > const | columns_copy | ||
) |
References protocols::wum::SilentStructStore::add(), core::scoring::calpha_superimpose_pose(), protocols::wum::SilentStructStore::clear(), protocols::wum::SilentStructStore::get_struct(), protocols::wum::SilentStructStore::size(), and TR().
Referenced by protocols::mpi_refinement::MultiObjective::update_library_seeds().
|
static |
|
static |
Referenced by add_init_dev_penalty(), protocols::mpi_refinement::MPI_Refinement::add_structure_to_library_add_n_replace(), protocols::mpi_refinement::MPI_Refinement::add_structure_to_library_direct(), protocols::mpi_refinement::MPI_Refinement::add_structure_to_library_single_replace(), protocols::mpi_refinement::Clusterer::apply(), distance(), get_loop_info(), get_loop_info_full(), protocols::mpi_refinement::WorkUnit_Sampler::get_movemap(), protocols::mpi_refinement::MPI_Refinement::limit_library(), protocols::mpi_refinement::MPI_Refinement::load_structures_from_cmdline_into_library(), protocols::mpi_refinement::Scheduler::pick_enrich_methods(), protocols::mpi_refinement::Scheduler::prepare_enrich_stage(), protocols::mpi_refinement::Scheduler::prepare_search_stage(), protocols::mpi_refinement::MPI_Refinement::print_library(), protocols::mpi_refinement::MPI_Refinement::print_stats(), protocols::mpi_refinement::MPI_Refinement::print_summary(), protocols::mpi_refinement::Scheduler::proceed(), protocols::mpi_refinement::WorkUnit_Sampler::ramp_minpack_loop2(), protocols::mpi_refinement::Scheduler::read_cmd(), protocols::mpi_refinement::MPI_Refinement::report_time(), protocols::mpi_refinement::MPI_Refinement::retag_library(), protocols::mpi_refinement::WorkUnit_CombinePose::run(), protocols::mpi_refinement::WorkUnit_NormalMode::run(), protocols::mpi_refinement::WorkUnit_RamaPerturber::run(), protocols::mpi_refinement::WorkUnit_LoopHash::run(), protocols::mpi_refinement::WorkUnit_FragInsert::run(), protocols::mpi_refinement::WorkUnit_KicCloser::run(), protocols::mpi_refinement::WorkUnit_PartialAbinitio::run(), protocols::mpi_refinement::WorkUnit_MD::run(), protocols::mpi_refinement::WorkUnit_Relax::run(), protocols::mpi_refinement::MPI_Refinement::save_state(), protocols::mpi_refinement::MPI_Refinement::save_state_auto(), protocols::mpi_refinement::MPI_Refinement::send_random_library_struct(), protocols::mpi_refinement::MPI_Refinement::send_random_library_structs(), protocols::mpi_refinement::MPI_Refinement::send_sortedpick_library_structs(), protocols::mpi_refinement::MPI_Refinement::set_defaults(), protocols::mpi_refinement::MPI_Refinement::shave_library(), and superimpose_all().
|
static |
Referenced by protocols::mpi_refinement::MPI_Refine_Emperor::add_structures_to_library(), protocols::mpi_refinement::MPI_Refine_Emperor::go(), protocols::mpi_refinement::MPI_Refine_Emperor::init(), protocols::mpi_refinement::MPI_Refine_Emperor::process_inbound_wus(), and protocols::mpi_refinement::MPI_Refine_Emperor::process_termination().
|
static |
Referenced by protocols::mpi_refinement::MPI_Refine_Master::add_relax_simple(), protocols::mpi_refinement::MPI_Refine_Master::assign_loop_info(), protocols::mpi_refinement::MPI_Refine_Master::check_library_expiry_dates(), protocols::mpi_refinement::MPI_Refine_Master::create_WUs(), protocols::mpi_refinement::MPI_Refine_Master::feedback_structure_to_emperor(), protocols::mpi_refinement::MPI_Refine_Master::feedback_structures_to_emperor(), protocols::mpi_refinement::MPI_Refine_Master::get_average_structure(), protocols::mpi_refinement::MPI_Refine_Master::go(), protocols::mpi_refinement::MPI_Refine_Master::init(), protocols::mpi_refinement::MPI_Refine_Master::load_sample_weight(), protocols::mpi_refinement::MPI_Refine_Master::process_inbound_wus(), protocols::mpi_refinement::MPI_Refine_Master::process_outbound_wus(), protocols::mpi_refinement::MPI_Refine_Master::process_round(), and protocols::mpi_refinement::MPI_Refine_Master::process_termination().
|
static |
|
static |
|
static |
Referenced by protocols::mpi_refinement::StructAvrgMover::apply(), protocols::mpi_refinement::StructAvrgMover::predict_region(), protocols::mpi_refinement::StructAvrgMover::report_dev(), protocols::mpi_refinement::StructAvrgMover::shave_poses(), protocols::mpi_refinement::StructAvrgMover::StructAvrgMover(), and protocols::mpi_refinement::StructAvrgMover::weighted_average().
|
static |
Referenced by protocols::mpi_refinement::Serial_Refine::apply(), protocols::mpi_refinement::Serial_Refine::get_average_structure(), protocols::mpi_refinement::Serial_Refine::init(), protocols::mpi_refinement::Serial_Refine::load_structures_from_cmdline_into_library(), and protocols::mpi_refinement::Serial_Refine::perturb().
|
static |
|
static |
|
static |
|
static |
core::Real protocols::mpi_refinement::Zscore_to_library | ( | core::Real const | score, |
core::Real const | mean, | ||
core::Real const | stdev, | ||
core::Real const | maxval, | ||
core::Real const | minval | ||
) |
References core::simple_metrics::metrics::mean, and protocols::hybridization::score.