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Rosetta Protocols
2014.35
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Namespaces | |
abscript | |
Enumerations | |
enum | StageID { ALL_STAGES = 0, STAGE_1, STAGE_2, STAGE_3, STAGE_3a, STAGE_3b, STAGE_4, END_ABINITIO, LOOP_CLOSURE, SWITCH_TO_FULLATOM, RELAX, LAST_STAGE } |
Variables | |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.DomainAssembly") |
static numeric::random::RandomGenerator | RG (42089) |
static numeric::random::RandomGenerator | RG (5651234) |
static numeric::random::RandomGenerator | RG (1259812489) |
static numeric::random::RandomGenerator | RG (12598234) |
typedef utility::pointer::owning_ptr< ClassicAbinitio const > protocols::abinitio::ClassicAbinitioCOP |
typedef utility::pointer::owning_ptr< ConstraintFragmentSampler > protocols::abinitio::ConstraintFragmentSamplerOP |
typedef utility::pointer::owning_ptr< DoubleLayerKinematicAbinitio const > protocols::abinitio::DoubleLayerKinematicAbinitioCOP |
typedef utility::pointer::owning_ptr< DoubleLayerKinematicAbinitio > protocols::abinitio::DoubleLayerKinematicAbinitioOP |
typedef utility::pointer::owning_ptr< FoldConstraints const > protocols::abinitio::FoldConstraintsCOP |
typedef utility::pointer::owning_ptr< FragmentSampler const > protocols::abinitio::FragmentSamplerCOP |
typedef utility::pointer::owning_ptr< JumpingFoldConstraintsWrapper const > protocols::abinitio::JumpingFoldConstraintsWrapperCOP |
typedef utility::pointer::owning_ptr< JumpingFoldConstraintsWrapper > protocols::abinitio::JumpingFoldConstraintsWrapperOP |
typedef utility::pointer::owning_ptr< KinematicAbinitio const > protocols::abinitio::KinematicAbinitioCOP |
typedef utility::pointer::owning_ptr< KinematicControl const > protocols::abinitio::KinematicControlCOP |
typedef utility::pointer::owning_ptr< KinematicTaskControl const > protocols::abinitio::KinematicTaskControlCOP |
typedef utility::pointer::owning_ptr< KinematicTaskControl > protocols::abinitio::KinematicTaskControlOP |
typedef utility::pointer::owning_ptr< LoopJumpFoldCst const > protocols::abinitio::LoopJumpFoldCstCOP |
typedef utility::pointer::owning_ptr< MembraneAbinitio const > protocols::abinitio::MembraneAbinitioCOP |
typedef utility::pointer::owning_ptr< PairingStatistics const > protocols::abinitio::PairingStatisticsCOP |
typedef utility::pointer::owning_ptr< ResolutionSwitcher const > protocols::abinitio::ResolutionSwitcherCOP |
typedef utility::pointer::owning_ptr< ResolutionSwitcher > protocols::abinitio::ResolutionSwitcherOP |
typedef boost::unordered_map< core::scoring::dssp::StrandPairing, PairingStatEntry, _HashEntry, _MergableEntries > protocols::abinitio::StatEntries |
typedef utility::pointer::owning_ptr< TemplateJumpSetup const > protocols::abinitio::TemplateJumpSetupCOP |
void protocols::abinitio::Broker_main | ( | ) |
Initiates AbrelaxMover using the job distribution (jd2)
References common_setup(), protocols::jd2::JobDistributor::get_instance(), protocols::jd2::JobDistributor::go(), protocols::jd2::archive::MPIArchiveJobDistributor::is_archive_rank(), jd2, and protocols::jd2::archive::MPIArchiveJobDistributor::set_archive().
void protocols::abinitio::common_setup | ( | ) |
References core::scoring::func::FuncFactory::add_type(), core::scoring::constraints::ConstraintIO::get_func_factory(), core::scoring::constraints::ConstraintFactory::get_instance(), constraints::named, constraints::no_linearize_bounded, option, core::scoring::constraints::ConstraintFactory::replace_creator(), and tr.
Referenced by Broker_main().
bool protocols::abinitio::contains_stageid | ( | utility::vector1< abinitio::StageID > | vec, |
abinitio::StageID | query | ||
) |
bool protocols::abinitio::contains_stageid | ( | utility::vector1< ClassicAbinitio::StageID > | vec, |
ClassicAbinitio::StageID | query | ||
) |
bool protocols::abinitio::copy_side_chains | ( | core::pose::Pose & | pose, |
utility::vector1< bool > & | needToRepack, | ||
core::pose::Pose const & | fa_input_pose | ||
) |
References core::pose::add_variant_type_to_pose_residue(), core::conformation::Residue::atom(), core::conformation::Residue::has_variant_type(), length, core::conformation::Residue::natoms(), core::pose::Pose::replace_residue(), core::pose::Pose::residue(), core::pose::Pose::total_residue(), tr, utility_exit_with_message, and core::conformation::Atom::xyz().
Referenced by protocols::abinitio::ResolutionSwitcher::apply().
bool protocols::abinitio::decide_on_beta_jumping_from_frags | ( | ) |
References in::file::frag3, core::fragment::SecondaryStructure::helix_fraction(), mem_tr, option, core::fragment::FragmentIO::read_data(), core::fragment::SecondaryStructure::strand_fraction(), core::fragment::SecondaryStructure::total_residue(), and tr.
Referenced by protocols::abinitio::IterativeBase::initialize().
void protocols::abinitio::dump_movemap | ( | kinematics::MoveMap const & | mm, |
Size | nres, | ||
std::ostream & | out | ||
) |
References core::kinematics::MoveMap::get_bb().
std::string protocols::abinitio::filename | ( | core::Size | batch_id | ) |
Referenced by protocols::abinitio::KinematicAbinitio::apply(), protocols::abinitio::abscript::ConstraintPreparer::cst_file(), protocols::abinitio::ClassicAbinitio::output_debug_structure(), protocols::abinitio::HedgeArchive::remove_pending_decoys(), protocols::abinitio::HedgeArchive::restore_status(), protocols::abinitio::HedgeArchive::save_pending_decoys(), and protocols::abinitio::AbrelaxApplication::setup_fold().
void protocols::abinitio::find_sampling_cuts | ( | kinematics::FoldTree const & | sampling, |
kinematics::FoldTree const & | final, | ||
utility::vector1< Size > & | sample_cuts | ||
) |
void protocols::abinitio::fix_chainbreak_patch | ( | scoring::ScoreFunctionOP | scorefxn, |
std::string const & | patch_name | ||
) |
void protocols::abinitio::get_core | ( | toolbox::DecoySetEvaluation & | eval, |
core::Real | cutoff, | ||
loops::Loops & | rigid | ||
) |
References protocols::loops::Loops::add_loop(), protocols::loops::Loops::clear(), protocols::toolbox::DecoySetEvaluation::n_atoms(), protocols::toolbox::DecoySetEvaluation::rmsf(), protocols::toolbox::DecoySetEvaluation::superimpose(), tr, protocols::jd2::archive::EvaluatedArchive::weights(), and protocols::toolbox::DecoySetEvaluation::wRMSD().
Referenced by protocols::abinitio::IterativeBase::compute_cores().
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References core::scoring::dssp::StrandPairing::hash_value().
References protocols::abinitio::FoldConstraints::total_res().
Referenced by protocols::abinitio::FoldConstraints::do_stage1_cycles(), protocols::abinitio::FoldConstraints::do_stage2_cycles(), protocols::abinitio::FoldConstraints::prepare_loop_in_stage3(), protocols::abinitio::FoldConstraints::prepare_loop_in_stage4(), and protocols::abinitio::FoldConstraints::prepare_stage2().
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References protocols::abinitio::PairingStatEntry::show().
std::istream& protocols::abinitio::operator<< | ( | std::istream & | , |
StatEntries & | |||
) |
std::ostream & protocols::abinitio::operator<< | ( | std::ostream & | out, |
AlternativePairings const & | alt_pairs | ||
) |
References protocols::abinitio::AlternativePairings::show().
std::ostream & protocols::abinitio::operator<< | ( | std::ostream & | out, |
PairingStatistics const & | ps | ||
) |
References core::scoring::dssp::StrandPairingSet::begin(), core::scoring::dssp::StrandPairingSet::end(), F, protocols::abinitio::PairingStatistics::is_native_pairing(), protocols::abinitio::PairingStatistics::model_weight_, core::scoring::dssp::StrandPairingSet::size(), protocols::abinitio::PairingStatistics::strand_weight(), protocols::abinitio::PairingStatistics::topology(), and tr.
std::ostream & protocols::abinitio::operator<< | ( | std::ostream & | out, |
StrandConstraints const & | st | ||
) |
References protocols::abinitio::StrandConstraints::show().
std::ostream & protocols::abinitio::operator<< | ( | std::ostream & | out, |
StatEntries const & | ps | ||
) |
std::istream& protocols::abinitio::operator>> | ( | std::istream & | is, |
PairingStatEntry & | ps | ||
) |
std::istream& protocols::abinitio::operator>> | ( | std::istream & | is, |
StatEntries & | pslist | ||
) |
References protocols::abinitio::PairingStatEntry::pairing().
std::istream& protocols::abinitio::operator>> | ( | std::istream & | is, |
PairingStatistics & | ps | ||
) |
References protocols::abinitio::PairingStatistics::entries_, protocols::abinitio::PairingStatistics::model_weight_, protocols::abinitio::PairingStatEntry::models(), core::scoring::dssp::StrandPairingSet::push_back(), runtime_assert, protocols::abinitio::PairingStatEntry::set_weight(), tag, protocols::abinitio::PairingStatistics::topols_, tr, and weight.
Size protocols::abinitio::register_cutoff | ( | 5 | ) |
Referenced by protocols::abinitio::AlternativePairings::compatible().
void protocols::abinitio::register_options_broker | ( | ) |
Registers options that are relevant to the application. This function must be called prior to Broker_main() or Loopbuild_Threading_main().
References utility::options::OptionCollection::add_relevant(), frags::annotate, constraints::compute_total_dist_cst, run::condor, templates::config, loopfcst::coord_cst_all_atom, loopfcst::coord_cst_weight, loopfcst::coord_cst_weight_array, constraints::cst_file, constraints::cull_with_native, loopfcst::dump_coord_cst_weight_array, constraints::dump_cst_set, jumps::evaluate, constraints::evaluate_max_seq_sep, jumps::extra_frags_for_ss, in::file::fasta, templates::fix_aligned_residues, jumps::fix_chainbreak, templates::fix_frag_file, jumps::fix_jumps, templates::fix_margin, constraints::forest_file, in::file::frag3, in::file::frag9, jumps::jump_lib, chunk::loop2, jumps::loop_definition_from_file, templates::min_nr_large_frags, templates::min_nr_small_frags, constraints::named, in::file::native, in::file::native_exclude_res, jumps::no_chainbreak_in_relax, constraints::no_cst_in_relax, constraints::no_linearize_bounded, templates::no_pick_fragments, run::nproc, templates::nr_large_copies, frags::nr_large_copies, templates::nr_small_copies, out::nstruct, option, jumps::pairing_file, templates::pairings, chunk::pdb2, templates::pick_multiple_sizes, run::proc_id, jumps::random_sheets, protocols::antibody::design::relax, jumps::residue_pair_jump_file, broker::setup, jumps::sheets, out::file::silent, in::file::silent, templates::strand_constraint, in::file::tags, jumps::topology_file, loopfcst::use_general_protocol, templates::vary_frag_size, constraints::viol, constraints::viol_level, and constraints::viol_type.
Referenced by protocols::protein_interface_design::movers::TopologyBrokerMover::apply().
Size protocols::abinitio::residue_cutoff | ( | 5 | ) |
Referenced by protocols::abinitio::AlternativePairings::compatible().
int protocols::abinitio::run_boinc_debug | ( | ) |
References core::chemical::CENTROID, utility::io::ozstream::close(), basic::options::OptionKeys::james::debug, F, basic::options::OptionKeys::in::file::fasta, numeric::random::gaussian(), gaussian(), core::chemical::ChemicalManager::get_instance(), core::scoring::get_score_function(), iterations, log(), core::pose::make_pose_from_sequence(), mc, movemap, basic::options::OptionKeys::out::nstruct, core::pose::Pose::omega(), basic::options::option, core::pose::Pose::phi(), core::pose::Pose::psi(), core::sequence::read_fasta_file(), residue_type_set, sequence, core::pose::Pose::set_omega(), core::pose::Pose::set_phi(), core::pose::Pose::set_psi(), core::pose::Pose::total_residue(), and core::io::silent::SilentFileData::write_silent_struct().
bool protocols::abinitio::sort_PoseWithScore | ( | const PoseWithScore & | left, |
const PoseWithScore & | right | ||
) |
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Referenced by protocols::abinitio::abscript::StructPerturberCM::apply(), protocols::abinitio::AbrelaxMover::apply(), protocols::abinitio::KinematicAbinitio::apply(), protocols::abinitio::FragmentSampler::check_loops(), protocols::abinitio::HedgeArchive::collect(), protocols::abinitio::IterativeBase::collect_hedgeing_decoys_from_batches(), protocols::abinitio::TemplateJumpSetup::create_jump_sample(), protocols::abinitio::AbrelaxApplication::fold(), protocols::abinitio::IterativeBase::gen_resample_stage2(), protocols::abinitio::HedgeArchive::incorporate_batch(), protocols::abinitio::AbrelaxApplication::insert_template_frags(), protocols::abinitio::DoubleLayerKinematicAbinitio::select_core_loops(), protocols::abinitio::LoopJumpFoldCst::select_loops(), protocols::abinitio::abscript::RigidChunkCM::select_parts(), and protocols::abinitio::PairingStatistics::suggest_topology().
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Referenced by protocols::abinitio::DomainAssembly::apply().