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Rosetta
2016.11
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Classes | |
class | AllResiduesChanged |
(helper) functor class which keeps track of initial phi/psi values. calls of operator ( pose ) compare the initial phi/psi values More... | |
class | BackboneTorsionPerturbation |
class | BackboneTorsionPerturbationCreator |
class | BackboneTorsionSampler |
class | BackboneTorsionSamplerCreator |
class | CartesianHybridize |
class | CartesianSampler |
class | CartesianSamplerCreator |
class | ChunkTrialMover |
class | DDomainParse |
class | DomainAssembly |
class | FoldTreeHybridize |
class | FragmentBiasAssigner |
class | hConvergenceCheck |
class | HybridizeFoldtreeDynamic |
class | HybridizeProtocol |
class | HybridizeProtocolCreator |
class | InsertChunkMover |
class | MRMover |
class | TemplateHistory |
class | TMalign |
class | WeightedFragmentSmoothTrialMover |
class | WeightedFragmentTrialMover |
Typedefs | |
typedef utility::pointer::shared_ptr < CartesianHybridize > | CartesianHybridizeOP |
typedef utility::pointer::shared_ptr < CartesianHybridize const > | CartesianHybridizeCOP |
typedef utility::pointer::shared_ptr < CartesianSampler > | CartesianSamplerOP |
typedef utility::pointer::shared_ptr < CartesianSampler const > | CartesianSamplerCOP |
typedef utility::pointer::shared_ptr < ChunkTrialMover > | ChunkTrialMoverOP |
typedef utility::pointer::shared_ptr < ChunkTrialMover const > | ChunkTrialMoverCOP |
typedef utility::pointer::owning_ptr < TemlateAssembly > | TemlateAssemblyOP |
typedef utility::pointer::owning_ptr < TemlateAssembly const > | TemlateAssemblyCOP |
typedef utility::pointer::shared_ptr < hConvergenceCheck > | hConvergenceCheckOP |
typedef utility::pointer::shared_ptr < FoldTreeHybridize > | FoldTreeHybridizeOP |
typedef utility::pointer::shared_ptr < FoldTreeHybridize const > | FoldTreeHybridizeCOP |
typedef utility::pointer::shared_ptr < HybridizeFoldtreeMover > | HybridizeFoldtreeMoverOP |
typedef utility::pointer::shared_ptr < HybridizeFoldtreeMover const > | HybridizeFoldtreeMoverCOP |
typedef utility::pointer::shared_ptr < HybridizeProtocol > | HybridizeProtocolOP |
typedef utility::pointer::shared_ptr < HybridizeProtocol const > | HybridizeProtocolCOP |
typedef utility::pointer::shared_ptr < MRMover > | MRMoverOP |
typedef utility::pointer::shared_ptr < TemplateHistory > | TemplateHistoryOP |
typedef utility::pointer::shared_ptr < TemplateHistory const > | TemplateHistoryCOP |
typedef utility::pointer::shared_ptr < WeightedFragmentSmoothTrialMover > | WeightedFragmentSmoothTrialMoverOP |
typedef utility::pointer::shared_ptr < WeightedFragmentSmoothTrialMover const > | WeightedFragmentSmoothTrialMoverCOP |
typedef utility::pointer::shared_ptr < WeightedFragmentTrialMover > | WeightedFragmentTrialMoverOP |
typedef utility::pointer::shared_ptr < WeightedFragmentTrialMover const > | WeightedFragmentTrialMoverCOP |
Enumerations | |
enum | AlignOption { all_chunks, random_chunk } |
Functions | |
void | add_constraints (core::pose::Pose &pose, Size rsd1, Size rsd2) |
void | optimize (core::pose::Pose &pose, Size rsd1, Size rsd2, core::scoring::ScoreFunctionOP scorefxn, Size ncycles, core::Real max_delta_torsion) |
void | pick_pivots (core::pose::Pose &pose, Size &rsd1, Size &torsion1, Size &rsd2, Size &torsion2, Size variance=5) |
static THREAD_LOCAL basic::Tracer | TR ("protocols.hybridization.CartesianHybridize") |
static THREAD_LOCAL basic::Tracer | TR ("protocols.hybridization.CartesianSampler") |
bool | TMalign_poses (core::pose::Pose &aligned_pose, core::pose::Pose const &ref_pose, std::list< Size > const &residue_list, std::list< Size > const &ref_residue_list) |
void | remove_residues (core::pose::Pose &pose, utility::vector1< int > const resnum_list, utility::vector1< int > &remaining_resnum) |
utility::vector1< Size > | find_uncovered_residues (core::pose::Pose const &pose, utility::vector1< Size > const covered_residues) |
core::Real | gap_distance (Size Seq_gap) |
static THREAD_LOCAL basic::Tracer | fragbias_tr ("protocols.hybridization.FragmentBiasAssigner") |
static THREAD_LOCAL basic::Tracer | TR ("protocols.electron_density.util") |
core::Size | parse_res (core::pose::Pose const &pose, std::string resnum) |
static THREAD_LOCAL basic::Tracer | TZ ("protocols.hybridization.TemplateHistory") |
core::Size | get_num_residues_nonvirt (core::pose::Pose const &pose) |
core::Size | get_num_residues_prot (core::pose::Pose const &pose) |
void | setup_centroid_constraints (core::pose::Pose &pose, utility::vector1< core::pose::PoseCOP > templates, utility::vector1< core::Real > template_weights, std::string cen_cst_file, std::set< core::Size > ignore_res_for_AUTO) |
void | setup_fullatom_constraints (core::pose::Pose &pose, utility::vector1< core::pose::PoseCOP > templates, utility::vector1< core::Real > template_weights, std::string cen_cst_file, std::string fa_cst_file) |
void | generate_centroid_constraints (core::pose::Pose &pose, utility::vector1< core::pose::PoseCOP > templates, utility::vector1< core::Real >, std::set< core::Size > ignore_res) |
void | setup_user_coordinate_constraints (core::pose::Pose &pose, utility::vector1< Size > reses) |
void | generate_fullatom_constraints (core::pose::Pose &pose, utility::vector1< core::pose::PoseCOP > templates, utility::vector1< core::Real > template_weights) |
void | add_strand_pairs_cst (core::pose::Pose &pose, utility::vector1< std::pair< core::Size, core::Size > > const strand_pairs) |
void | add_non_protein_cst (core::pose::Pose &pose, core::pose::Pose &tmpl, core::Real const self_cst_weight, core::Real const het_prot_cst_weight) |
bool | discontinued_upper (core::pose::Pose const &pose, Size const seqpos) |
bool | discontinued_lower (core::pose::Pose const &pose, Size const seqpos) |
std::list< Size > | downstream_residues_from_jump (core::pose::Pose const &pose, Size const jump_number) |
void | partial_align (core::pose::Pose &pose, core::pose::Pose const &ref_pose, id::AtomID_Map< id::AtomID > const &atom_map, bool iterate_convergence, utility::vector1< core::Real > distance_thresholds, core::Real min_coverage) |
void | partial_align (core::pose::Pose &pose, core::pose::Pose const &ref_pose, id::AtomID_Map< id::AtomID > const &atom_map, std::list< Size > const &residue_list, bool iterate_convergence, utility::vector1< core::Real > distance_thresholds, core::Real min_coverage) |
core::Size | atom_map_valid_size (core::pose::Pose const &pose, core::id::AtomID_Map< core::id::AtomID > const &atom_map) |
core::id::AtomID_Map < core::id::AtomID > | update_atom_map (core::pose::Pose &pose, core::pose::Pose const &ref_pose, id::AtomID_Map< id::AtomID > const &atom_map, core::Real distance_squared_threshold) |
Size | natom_aligned (core::pose::Pose &pose, core::pose::Pose const &ref_pose, id::AtomID_Map< id::AtomID > const &atom_map, core::Real distance_squared_threshold) |
void | get_superposition_transformation (pose::Pose const &mod_pose, pose::Pose const &ref_pose, core::id::AtomID_Map< core::id::AtomID > const &atom_map, numeric::xyzMatrix< core::Real > &R, numeric::xyzVector< core::Real > &preT, numeric::xyzVector< core::Real > &postT) |
void | apply_transformation (pose::Pose &mod_pose, std::list< Size > const &residue_list, numeric::xyzMatrix< core::Real > const &R, numeric::xyzVector< core::Real > const &preT, numeric::xyzVector< core::Real > const &postT) |
core::fragment::FragSetOP | create_fragment_set (core::pose::Pose const &pose, core::Size len, core::Size nfrag) |
core::fragment::FragSetOP | create_fragment_set_no_ssbias (core::pose::Pose const &pose, core::Size len, core::Size nfrag, char force_ss) |
core::fragment::FragSetOP | create_fragment_set_no_ssbias (core::pose::Pose const &pose, std::set< core::Size > user_pos, core::Size len, core::Size nfrag, char force_ss) |
protocols::loops::Loops | renumber_with_pdb_info (protocols::loops::Loops &template_chunk, core::pose::PoseCOP template_pose) |
core::Real | get_gdtmm (core::pose::Pose &native, core::pose::Pose &pose, core::sequence::SequenceAlignmentOP &aln) |
void | setup_user_coordinate_constraints (core::pose::Pose &pose, utility::vector1< core::Size > reses_to_cst) |
Variables | |
const core::Size | DEFAULT_NCYCLES =400 |
double | D0_MIN |
double | Lnorm |
double | score_d8 |
double | d0 |
double | d0_search |
double | dcu0 |
std::vector< std::vector < double > > | score |
std::vector< std::vector< bool > > | path |
std::vector< std::vector < double > > | val |
int | xlen |
int | ylen |
int | minlen |
std::vector < numeric::xyzVector < core::Real > > | xa |
std::vector < numeric::xyzVector < core::Real > > | ya |
std::vector< int > | xresno |
std::vector< int > | yresno |
std::vector < numeric::xyzVector < core::Real > > | xtm |
std::vector < numeric::xyzVector < core::Real > > | ytm |
std::vector < numeric::xyzVector < core::Real > > | xt |
std::string | seqx |
std::string | seqy |
std::vector< int > | secx |
std::vector< int > | secy |
std::vector < numeric::xyzVector < core::Real > > | r1 |
std::vector < numeric::xyzVector < core::Real > > | r2 |
numeric::xyzVector< core::Real > | t |
numeric::xyzMatrix< core::Real > | u |
int | n_ali8_ |
std::vector< int > | m1_ |
std::vector< int > | m2_ |
double | d0_out_ |
double | d0A |
double | d0B |
typedef utility::pointer::shared_ptr< CartesianHybridize const > protocols::hybridization::CartesianHybridizeCOP |
typedef utility::pointer::shared_ptr< CartesianHybridize > protocols::hybridization::CartesianHybridizeOP |
typedef utility::pointer::shared_ptr< CartesianSampler const > protocols::hybridization::CartesianSamplerCOP |
typedef utility::pointer::shared_ptr< CartesianSampler > protocols::hybridization::CartesianSamplerOP |
typedef utility::pointer::shared_ptr< ChunkTrialMover const > protocols::hybridization::ChunkTrialMoverCOP |
typedef utility::pointer::shared_ptr< ChunkTrialMover > protocols::hybridization::ChunkTrialMoverOP |
typedef utility::pointer::shared_ptr< FoldTreeHybridize const > protocols::hybridization::FoldTreeHybridizeCOP |
typedef utility::pointer::shared_ptr< FoldTreeHybridize > protocols::hybridization::FoldTreeHybridizeOP |
typedef utility::pointer::shared_ptr< hConvergenceCheck > protocols::hybridization::hConvergenceCheckOP |
typedef utility::pointer::shared_ptr<HybridizeFoldtreeMover const> protocols::hybridization::HybridizeFoldtreeMoverCOP |
typedef utility::pointer::shared_ptr<HybridizeFoldtreeMover> protocols::hybridization::HybridizeFoldtreeMoverOP |
typedef utility::pointer::shared_ptr< HybridizeProtocol const > protocols::hybridization::HybridizeProtocolCOP |
typedef utility::pointer::shared_ptr< HybridizeProtocol > protocols::hybridization::HybridizeProtocolOP |
typedef utility::pointer::shared_ptr< MRMover > protocols::hybridization::MRMoverOP |
typedef utility::pointer::owning_ptr< TemlateAssembly const > protocols::hybridization::TemlateAssemblyCOP |
typedef utility::pointer::owning_ptr< TemlateAssembly > protocols::hybridization::TemlateAssemblyOP |
typedef utility::pointer::shared_ptr< TemplateHistory const > protocols::hybridization::TemplateHistoryCOP |
typedef utility::pointer::shared_ptr< TemplateHistory > protocols::hybridization::TemplateHistoryOP |
typedef utility::pointer::shared_ptr< WeightedFragmentSmoothTrialMover const > protocols::hybridization::WeightedFragmentSmoothTrialMoverCOP |
typedef utility::pointer::shared_ptr< WeightedFragmentSmoothTrialMover > protocols::hybridization::WeightedFragmentSmoothTrialMoverOP |
typedef utility::pointer::shared_ptr< WeightedFragmentTrialMover const > protocols::hybridization::WeightedFragmentTrialMoverCOP |
typedef utility::pointer::shared_ptr< WeightedFragmentTrialMover > protocols::hybridization::WeightedFragmentTrialMoverOP |
void protocols::hybridization::add_constraints | ( | core::pose::Pose & | pose, |
Size | rsd1, | ||
Size | rsd2 | ||
) |
References core::pose::Pose::add_constraint(), core::chemical::ResidueType::is_protein(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), core::pose::Pose::total_residue(), TR(), and core::conformation::Residue::xyz().
Referenced by protocols::hybridization::BackboneTorsionPerturbation::perturb(), setup_fullatom_constraints(), and protocols::protein_interface_design::movers::PlaceStubMover::stub_based_atom_tree().
void protocols::hybridization::add_non_protein_cst | ( | core::pose::Pose & | pose, |
core::pose::Pose & | tmpl, | ||
core::Real const | self_cst_weight, | ||
core::Real const | het_prot_cst_weight | ||
) |
References core::conformation::Residue::aa(), core::chemical::aa_gly, core::chemical::aa_vrt, core::pose::Pose::add_constraint(), core::chemical::ResidueType::atom_index(), core::pose::Pose::conformation(), core::conformation::Residue::is_protein(), core::pose::symmetry::is_symmetric(), core::conformation::Residue::nheavyatoms(), core::pose::Pose::pdb_info(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), core::conformation::symmetry::SymmetricConformation::Symmetry_Info(), core::pose::Pose::total_residue(), and core::conformation::Residue::xyz().
Referenced by protocols::hybridization::HybridizeProtocol::apply(), and protocols::hybridization::FoldTreeHybridize::apply().
void protocols::hybridization::add_strand_pairs_cst | ( | core::pose::Pose & | pose, |
utility::vector1< std::pair< core::Size, core::Size > > const | strand_pairs | ||
) |
void protocols::hybridization::apply_transformation | ( | pose::Pose & | mod_pose, |
std::list< Size > const & | residue_list, | ||
numeric::xyzMatrix< core::Real > const & | R, | ||
numeric::xyzVector< core::Real > const & | preT, | ||
numeric::xyzVector< core::Real > const & | postT | ||
) |
References core::pose::Pose::batch_set_xyz(), core::chemical::ResidueType::natoms(), core::pose::Pose::residue_type(), and core::pose::Pose::xyz().
Referenced by partial_align().
core::Size protocols::hybridization::atom_map_valid_size | ( | core::pose::Pose const & | pose, |
core::id::AtomID_Map< core::id::AtomID > const & | atom_map | ||
) |
References core::conformation::Residue::natoms(), core::pose::Pose::residue(), core::pose::Pose::total_residue(), and core::id::AtomID::valid().
Referenced by partial_align().
core::fragment::FragSetOP protocols::hybridization::create_fragment_set | ( | core::pose::Pose const & | pose, |
core::Size | len, | ||
core::Size | nfrag | ||
) |
References protocols::simple_filters::dssp(), core::pose::Pose::fold_tree(), core::scoring::dssp::Dssp::get_dssp_secstruct(), get_num_residues_nonvirt(), core::kinematics::FoldTree::is_cutpoint(), core::conformation::Residue::is_protein(), core::fragment::picking_old::vall::pick_fragments_by_ss_plus_aa(), core::pose::Pose::residue(), and core::pose::Pose::sequence().
core::fragment::FragSetOP protocols::hybridization::create_fragment_set_no_ssbias | ( | core::pose::Pose const & | pose, |
core::Size | len, | ||
core::Size | nfrag, | ||
char | force_ss | ||
) |
References core::pose::Pose::fold_tree(), get_num_residues_nonvirt(), core::kinematics::FoldTree::is_cutpoint(), core::conformation::Residue::is_protein(), core::fragment::picking_old::vall::pick_fragments_by_ss_plus_aa(), core::pose::Pose::residue(), and core::pose::Pose::sequence().
Referenced by protocols::hybridization::CartesianSampler::apply().
core::fragment::FragSetOP protocols::hybridization::create_fragment_set_no_ssbias | ( | core::pose::Pose const & | pose, |
std::set< core::Size > | user_pos, | ||
core::Size | len, | ||
core::Size | nfrag, | ||
char | force_ss | ||
) |
bool protocols::hybridization::discontinued_lower | ( | core::pose::Pose const & | pose, |
Size const | seqpos | ||
) |
References core::chemical::ResidueType::is_polymer(), core::chemical::ResidueType::is_protein(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), core::pose::Pose::total_residue(), and core::conformation::Residue::xyz().
Referenced by protocols::hybridization::InsertChunkMover::get_local_sequence_mapping().
bool protocols::hybridization::discontinued_upper | ( | core::pose::Pose const & | pose, |
Size const | seqpos | ||
) |
std::list< core::Size > protocols::hybridization::downstream_residues_from_jump | ( | core::pose::Pose const & | pose, |
Size const | jump_number | ||
) |
References core::pose::Pose::fold_tree(), core::kinematics::FoldTree::get_outgoing_edges(), core::kinematics::FoldTree::jump_edge(), protocols::loops::start, core::kinematics::Edge::stop(), protocols::loops::stop, and TR().
Referenced by protocols::hybridization::ChunkTrialMover::apply(), protocols::hybridization::ChunkTrialMover::pick_random_chunk(), and protocols::hybridization::InsertChunkMover::set_aligned_chunk().
utility::vector1<Size> protocols::hybridization::find_uncovered_residues | ( | core::pose::Pose const & | pose, |
utility::vector1< Size > const | covered_residues | ||
) |
References core::pose::Pose::pdb_info(), and core::pose::Pose::total_residue().
Referenced by protocols::hybridization::DomainAssembly::run().
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static |
Referenced by protocols::hybridization::FragmentBiasAssigner::assign_fragprobs(), protocols::hybridization::FragmentBiasAssigner::assign_prob_with_rsd_wdw(), protocols::hybridization::FragmentBiasAssigner::automode(), protocols::hybridization::FragmentBiasAssigner::bfactors(), protocols::hybridization::FragmentBiasAssigner::cal_perrsd_score(), protocols::hybridization::FragmentBiasAssigner::chainbreak(), protocols::hybridization::FragmentBiasAssigner::compute_frag_bias(), protocols::hybridization::FragmentBiasAssigner::density(), protocols::hybridization::FragmentBiasAssigner::density_nbr(), protocols::hybridization::FragmentBiasAssigner::fragbias_reporter(), protocols::hybridization::FragmentBiasAssigner::geometry(), protocols::hybridization::FragmentBiasAssigner::init(), protocols::hybridization::FragmentBiasAssigner::old_rama(), protocols::hybridization::FragmentBiasAssigner::rama(), protocols::hybridization::FragmentBiasAssigner::uniform(), and protocols::hybridization::FragmentBiasAssigner::user().
core::Real protocols::hybridization::gap_distance | ( | Size | Seq_gap | ) |
Referenced by protocols::hybridization::DomainAssembly::run().
void protocols::hybridization::generate_centroid_constraints | ( | core::pose::Pose & | pose, |
utility::vector1< core::pose::PoseCOP > | templates, | ||
utility::vector1< core::Real > | , | ||
std::set< core::Size > | ignore_res | ||
) |
References core::pose::Pose::add_constraint(), core::pose::Pose::conformation(), get_num_residues_nonvirt(), core::pose::symmetry::is_symmetric(), core::pose::Pose::remove_constraints(), core::conformation::symmetry::SymmetricConformation::Symmetry_Info(), and protocols::kinmatch::xyz().
Referenced by generate_fullatom_constraints(), setup_centroid_constraints(), and setup_fullatom_constraints().
void protocols::hybridization::generate_fullatom_constraints | ( | core::pose::Pose & | pose, |
utility::vector1< core::pose::PoseCOP > | templates, | ||
utility::vector1< core::Real > | template_weights | ||
) |
References generate_centroid_constraints().
Referenced by setup_fullatom_constraints().
core::Real protocols::hybridization::get_gdtmm | ( | core::pose::Pose & | native, |
core::pose::Pose & | pose, | ||
core::sequence::SequenceAlignmentOP & | aln | ||
) |
References core::sequence::align_naive(), protocols::comparative_modeling::gather_coords(), core::pose::Pose::sequence(), core::pose::Pose::total_residue(), and core::scoring::xyz_gdtmm().
Referenced by protocols::hybridization::BackboneTorsionSampler::apply(), protocols::hybridization::BackboneTorsionPerturbation::apply(), protocols::hybridization::HybridizeProtocol::apply(), and protocols::hybridization::FoldTreeHybridize::apply().
core::Size protocols::hybridization::get_num_residues_nonvirt | ( | core::pose::Pose const & | pose | ) |
References core::conformation::Residue::aa(), core::chemical::aa_vrt, core::pose::Pose::conformation(), core::pose::symmetry::is_symmetric(), core::pose::Pose::residue(), core::conformation::symmetry::SymmetricConformation::Symmetry_Info(), and core::pose::Pose::total_residue().
Referenced by protocols::rbsegment_relax::OptimizeThreadingMover::apply(), protocols::hybridization::CartesianHybridize::apply(), protocols::hybridization::FoldTreeHybridize::apply(), protocols::rbsegment_relax::SequenceShiftMover::apply(), protocols::hybridization::CartesianSampler::apply_constraints(), create_fragment_set(), create_fragment_set_no_ssbias(), generate_centroid_constraints(), protocols::hybridization::FoldTreeHybridize::get_residue_weights(), protocols::hybridization::HybridizeProtocol::parse_my_tag(), protocols::rbsegment_relax::SequenceShiftMover::SequenceShiftMover(), and protocols::hybridization::FoldTreeHybridize::setup_foldtree().
core::Size protocols::hybridization::get_num_residues_prot | ( | core::pose::Pose const & | pose | ) |
void protocols::hybridization::get_superposition_transformation | ( | pose::Pose const & | mod_pose, |
pose::Pose const & | ref_pose, | ||
core::id::AtomID_Map< core::id::AtomID > const & | atom_map, | ||
numeric::xyzMatrix< core::Real > & | R, | ||
numeric::xyzVector< core::Real > & | preT, | ||
numeric::xyzVector< core::Real > & | postT | ||
) |
core::Size protocols::hybridization::natom_aligned | ( | core::pose::Pose & | pose, |
core::pose::Pose const & | ref_pose, | ||
id::AtomID_Map< id::AtomID > const & | atom_map, | ||
core::Real | distance_squared_threshold | ||
) |
void protocols::hybridization::optimize | ( | core::pose::Pose & | pose, |
Size | rsd1, | ||
Size | rsd2, | ||
core::scoring::ScoreFunctionOP | scorefxn, | ||
Size | ncycles, | ||
core::Real | max_delta_torsion | ||
) |
core::Size protocols::hybridization::parse_res | ( | core::pose::Pose const & | pose, |
std::string | resnum | ||
) |
References core::pose::Pose::pdb_info().
Referenced by protocols::hybridization::MRMover::apply().
void protocols::hybridization::partial_align | ( | core::pose::Pose & | pose, |
core::pose::Pose const & | ref_pose, | ||
id::AtomID_Map< id::AtomID > const & | atom_map, | ||
bool | iterate_convergence, | ||
utility::vector1< core::Real > | distance_thresholds, | ||
core::Real | min_coverage | ||
) |
void protocols::hybridization::partial_align | ( | core::pose::Pose & | pose, |
core::pose::Pose const & | ref_pose, | ||
id::AtomID_Map< id::AtomID > const & | atom_map, | ||
std::list< Size > const & | residue_list, | ||
bool | iterate_convergence, | ||
utility::vector1< core::Real > | distance_thresholds, | ||
core::Real | min_coverage | ||
) |
void protocols::hybridization::pick_pivots | ( | core::pose::Pose & | pose, |
Size & | rsd1, | ||
Size & | torsion1, | ||
Size & | rsd2, | ||
Size & | torsion2, | ||
Size | variance = 5 |
||
) |
References core::scoring::rg, core::pose::Pose::total_residue(), and TR().
Referenced by protocols::hybridization::BackboneTorsionPerturbation::perturb().
void protocols::hybridization::remove_residues | ( | core::pose::Pose & | pose, |
utility::vector1< int > const | resnum_list, | ||
utility::vector1< int > & | remaining_resnum | ||
) |
protocols::loops::Loops protocols::hybridization::renumber_with_pdb_info | ( | protocols::loops::Loops & | template_chunk, |
core::pose::PoseCOP | template_pose | ||
) |
References protocols::loops::Loops::num_loop().
Referenced by protocols::hybridization::FoldTreeHybridize::add_strand_pairings().
void protocols::hybridization::setup_centroid_constraints | ( | core::pose::Pose & | pose, |
utility::vector1< core::pose::PoseCOP > | templates, | ||
utility::vector1< core::Real > | template_weights, | ||
std::string | cen_cst_file, | ||
std::set< core::Size > | ignore_res_for_AUTO | ||
) |
void protocols::hybridization::setup_fullatom_constraints | ( | core::pose::Pose & | pose, |
utility::vector1< core::pose::PoseCOP > | templates, | ||
utility::vector1< core::Real > | template_weights, | ||
std::string | cen_cst_file, | ||
std::string | fa_cst_file | ||
) |
void protocols::hybridization::setup_user_coordinate_constraints | ( | core::pose::Pose & | pose, |
utility::vector1< core::Size > | reses_to_cst | ||
) |
References core::pose::Pose::add_constraint(), core::conformation::Residue::atom(), core::pose::Pose::residue(), core::pose::Pose::total_residue(), and core::conformation::Atom::xyz().
Referenced by protocols::hybridization::HybridizeProtocol::apply(), and protocols::hybridization::FoldTreeHybridize::apply().
void protocols::hybridization::setup_user_coordinate_constraints | ( | core::pose::Pose & | pose, |
utility::vector1< Size > | reses | ||
) |
References core::pose::Pose::add_constraint(), core::conformation::Residue::atom(), core::pose::Pose::residue(), core::pose::Pose::total_residue(), and core::conformation::Atom::xyz().
Referenced by protocols::hybridization::HybridizeProtocol::apply(), and protocols::hybridization::FoldTreeHybridize::apply().
bool protocols::hybridization::TMalign_poses | ( | core::pose::Pose & | aligned_pose, |
core::pose::Pose const & | ref_pose, | ||
std::list< Size > const & | residue_list, | ||
std::list< Size > const & | ref_residue_list | ||
) |
References protocols::hybridization::TMalign::alignment2AtomMap(), protocols::hybridization::TMalign::alignment2strings(), protocols::hybridization::TMalign::apply(), core::id::BOGUS_ATOM_ID, core::chemical::element::F, core::pose::initialize_atomid_map(), partial_align(), protocols::hybridization::TMalign::TMscore(), core::pose::Pose::total_residue(), and TR().
Referenced by protocols::hybridization::DomainAssembly::run().
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Referenced by add_constraints(), protocols::hybridization::HybridizeProtocol::add_fragment_csts(), protocols::hybridization::HybridizeFoldtreeDynamic::add_overlapping_pair_chunks(), protocols::hybridization::FoldTreeHybridize::add_strand_pairing(), protocols::hybridization::FoldTreeHybridize::add_strand_pairings(), protocols::hybridization::HybridizeProtocol::add_template(), protocols::hybridization::HybridizeProtocol::align_by_domain(), protocols::hybridization::WeightedFragmentSmoothTrialMover::apply(), protocols::hybridization::CartesianSampler::apply(), protocols::hybridization::CartesianHybridize::apply(), protocols::hybridization::ChunkTrialMover::apply(), protocols::hybridization::DomainAssembly::apply(), protocols::hybridization::BackboneTorsionSampler::apply(), protocols::hybridization::BackboneTorsionPerturbation::apply(), protocols::hybridization::HybridizeProtocol::apply(), protocols::hybridization::FoldTreeHybridize::apply(), protocols::hybridization::CartesianSampler::apply_frame(), protocols::hybridization::FoldTreeHybridize::auto_frag_insertion_weight(), protocols::hybridization::CartesianHybridize::CartesianHybridize(), protocols::hybridization::CartesianSampler::compute_fragment_bias(), create_fragment_set_no_ssbias(), protocols::hybridization::HybridizeFoldtreeDynamic::decide_cuts(), protocols::hybridization::HybridizeProtocol::domain_parse_templates(), downstream_residues_from_jump(), protocols::hybridization::FoldTreeHybridize::filter_templates(), protocols::hybridization::ChunkTrialMover::get_alignment_from_template(), protocols::hybridization::HybridizeProtocol::init(), protocols::hybridization::HybridizeFoldtreeDynamic::initialize(), protocols::hybridization::HybridizeProtocol::initialize_and_sample_loops(), protocols::hybridization::hConvergenceCheck::operator()(), protocols::hybridization::CartesianSampler::parse_my_tag(), protocols::hybridization::HybridizeProtocol::parse_my_tag(), pick_pivots(), protocols::hybridization::DomainAssembly::run(), protocols::hybridization::InsertChunkMover::set_aligned_chunk(), protocols::hybridization::InsertChunkMover::set_bb_xyz_aligned(), protocols::hybridization::FoldTreeHybridize::setup_foldtree(), protocols::hybridization::FoldTreeHybridize::superimpose_strand_pairings_to_templates(), TMalign_poses(), protocols::hybridization::FoldTreeHybridize::translate_virt_to_CoM(), protocols::hybridization::HybridizeFoldtreeDynamic::update(), and protocols::hybridization::HybridizeProtocol::validate_template().
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core::id::AtomID_Map< core::id::AtomID > protocols::hybridization::update_atom_map | ( | core::pose::Pose & | pose, |
core::pose::Pose const & | ref_pose, | ||
id::AtomID_Map< id::AtomID > const & | atom_map, | ||
core::Real | distance_squared_threshold | ||
) |
double protocols::hybridization::d0 |
Referenced by core::scoring::TMscoreStore::add_residue_dis(), core::scoring::packstat::cavity_distance_constraint(), core::scoring::methods::CartesianBondedEnergy::eval_interresidue_bond_energy(), core::scoring::methods::CartesianBondedEnergy::eval_interresidue_bond_length_derivs(), core::scoring::methods::CartesianBondedEnergy::eval_singleres_length_derivatives(), core::scoring::methods::CartesianBondedEnergy::eval_singleres_length_energies(), core::scoring::magnesium::get_gaussian_deriv(), core::scoring::magnesium::get_gaussian_score(), core::scoring::methods::IdealParametersDatabase::lookup_length(), protocols::features::ProteinBondGeometryFeatures::report_interres_lengths(), and protocols::features::ProteinBondGeometryFeatures::report_intrares_lengths().
double protocols::hybridization::D0_MIN |
double protocols::hybridization::d0_out_ |
double protocols::hybridization::d0_search |
double protocols::hybridization::d0A |
double protocols::hybridization::d0B |
double protocols::hybridization::dcu0 |
const core::Size protocols::hybridization::DEFAULT_NCYCLES =400 |
double protocols::hybridization::Lnorm |
std::vector< int > protocols::hybridization::m1_ |
std::vector< int > protocols::hybridization::m2_ |
int protocols::hybridization::minlen |
Referenced by core::scoring::motif::HACK_dump_helices().
int protocols::hybridization::n_ali8_ |
std::vector< std::vector < bool > > protocols::hybridization::path |
Referenced by protocols::antibody::ModelCDRH3::apply(), protocols::jobdist::AtomTreeDiffJobDistributor::AtomTreeDiffJobDistributor(), protocols::jd2::AtomTreeDiffJobOutputter::AtomTreeDiffJobOutputter(), protocols::stepwise::modeler::rna::helix::RNA_HelixAssembler::build_init_pose(), core::chemical::ChemicalManager::create_residue_type_set(), protocols::canonical_sampling::mc_convergence_checks::HPool_RMSD::evaluate(), protocols::jd2::FileSystemJobDistributor::FileSystemJobDistributor(), core::io::NomenclatureManager::find_alternate_codes_file(), protocols::abinitio::AbrelaxApplication::fold(), protocols::antibody::constraints::CDRDihedralConstraintMover::get_harmonic_cluster_constraint_filename(), protocols::antibody::constraints::CDRDihedralConstraintMover::get_number_of_struct_used_for_csts(), protocols::jobdist::PlainPdbJobDistributor::get_output_filename(), protocols::jobdist::PlainRawJobDistributor::get_output_filename(), core::init::init_paths(), protocols::farna::options::RNA_FragmentMonteCarloOptions::initialize_from_command_line(), protocols::canonical_sampling::jobname_dirhash(), protocols::features::DatabaseJobOutputter::load_options_from_option_system(), protocols::optimize_weights::IterativeOptEDriver::load_pose(), core::init::locate_rosetta_database(), core::chemical::rotamers::NCAARotamerLibrarySpecification::ncaa_rotlib_path(), protocols::membrane::MPMutateRelaxMover::output_filename(), protocols::sewing::AssemblyMover::output_stats(), protocols::antibody::CDRSetOptionsParser::parse_default_and_user_options(), protocols::antibody::design::CDRSeqDesignOptionsParser::parse_default_and_user_options(), protocols::antibody::design::CDRGraftDesignOptionsParser::parse_default_and_user_options(), protocols::antibody::CDRSetOptionsParser::parse_options(), protocols::antibody::design::CDRSeqDesignOptionsParser::parse_options(), protocols::antibody::design::CDRGraftDesignOptionsParser::parse_options(), core::chemical::patch_operation_from_patch_file_line(), protocols::jd2::PDBJobOutputter::PDBJobOutputter(), core::chemical::rotamers::PeptoidRotamerLibrarySpecification::peptoid_rotlib_path(), core::scoring::cryst::PhenixInterface::PhenixInterface(), protocols::jobdist::PlainPdbJobDistributor::PlainPdbJobDistributor(), protocols::jobdist::PlainRawJobDistributor::PlainRawJobDistributor(), core::chemical::read_topology_file(), protocols::canonical_sampling::CanonicalSamplingMover::register_options(), protocols::features::DatabaseJobOutputter::register_options(), protocols::analysis::PeptideDeriverFilter::report(), core::scoring::rna::RNA_SuitePotential::RNA_SuitePotential(), protocols::toolbox::KClusterData::save_cluster_tree(), protocols::jd2::FileJobOutputter::set_defaults(), protocols::jd2::SilentFileJobOutputter::set_defaults(), protocols::match::MatcherTask::set_upstream_pose(), and core::chemical::carbohydrates::CarbohydrateInfoManager::short_name_to_iupac_strings_map().
std::vector< numeric::xyzVector <core::Real> > protocols::hybridization::r1 |
Referenced by protocols::fldsgn::topology::StrandPairing::add_pair(), core::select::residue_selector::NeighborhoodResidueSelector::apply(), core::scoring::MultipoleElecPotential::build_frame_and_rotate(), protocols::fldsgn::topology::HelixPairing::calc_geometry(), protocols::sparta::PDB::calc_HN_S2(), protocols::sparta::PDB::calcSurface(), protocols::simple_moves::BBConRotMover::closure(), protocols::sparta::PDB::collect_HN_S2_and_EF(), core::pack::rotamers::SingleNCAARotamerLibraryCreator::create(), core::pack::rotamers::SingleResiduePeptoidLibraryCreator::create(), core::pack::create_minimization_graph(), core::pack::dunbrack::RotamerLibrary::create_rotameric_dunlib(), core::pack::dunbrack::RotamerLibrary::create_semi_rotameric_dunlib(), protocols::helical_bundle::FitSimpleHelixMultiFunc::dfunc(), protocols::fldsgn::topology::StrandPairing::elongate(), core::scoring::GenBornPotential::eval_atom_derivative(), protocols::sparta::Sparta::SpartaLib::get_ANN_data(), protocols::kinematic_closure::ClosureSolution::get_jacobian(), core::scoring::GenBornPotential::get_res_res_elecE(), protocols::sparta::PDB::getOrbitalShift(), protocols::sparta::Sparta::SpartaLib::getResInfo(), core::scoring::rna::RNA_LowResolutionPotential::initialize_rna_backbone_backbone(), protocols::sparta::PDB::loadPDB(), protocols::simple_moves::BBConRotMover::make_move(), protocols::helical_bundle::FitSimpleHelixMultiFunc::operator()(), core::scoring::packstat::Circle::overlap(), core::scoring::packstat::overlap(), protocols::motifs::MotifSearch::override_option_input(), protocols::motifs::LigandMotifSearch::override_option_input(), protocols::sparta::PDB::PDB(), protocols::frag_picker::FragmentCandidate::print_fragment_seq(), protocols::simple_filters::res_rmsd(), protocols::protein_interface_design::filters::res_rmsd(), protocols::motifs::MotifSearch::reset_option_input(), protocols::motifs::LigandMotifSearch::reset_option_input(), core::scoring::methods::GaussianOverlapEnergy::residue_pair_energy(), protocols::farna::movers::RNA_LoopCloser::rna_ccd_close(), core::pack::RTMin::rtmin(), protocols::ncbb::SecStructMinimizeMultiFunc::setup_minimization_graph(), protocols::fldsgn::potentials::sspot::spherical(), core::scoring::SecondaryStructurePotential::spherical(), and protocols::canonical_sampling::SimulatedTempering::temperature_move().
std::vector< numeric::xyzVector <core::Real> > protocols::hybridization::r2 |
Referenced by protocols::fldsgn::topology::StrandPairing::add_pair(), core::select::residue_selector::NeighborhoodResidueSelector::apply(), core::scoring::MultipoleElecPotential::build_frame_and_rotate(), protocols::fldsgn::topology::HelixPairing::calc_geometry(), protocols::normalmode::NormalMode::calc_inertia_tensor(), protocols::denovo_design::components::StructureData::check_residues(), core::scoring::sc::MolecularSurfaceCalculator::CheckProbeCollision(), protocols::simple_moves::BBConRotMover::closure(), core::scoring::ResidualDipolarCoupling::compute_dipscore(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nls(), core::pack::rotamers::SingleResiduePeptoidLibraryCreator::create(), core::pack::create_minimization_graph(), core::pack::dunbrack::RotamerLibrary::create_rotameric_dunlib(), protocols::denovo_design::components::StructureData::delete_segment(), protocols::denovo_design::components::StructureData::delete_segment_nopose(), protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::dfunc(), protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::dfunc(), protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4::dfunc(), protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2::dfunc(), protocols::scoring::methods::pcs::TensorsOptimizer::dfunc(), protocols::scoring::methods::pcs2::TensorsOptimizer::dfunc_exact(), protocols::scoring::methods::pcs2::TensorsOptimizerSvd::dfunc_exact(), protocols::fldsgn::topology::StrandPairing::elongate(), core::scoring::GenBornPotential::eval_atom_derivative(), protocols::scoring::methods::pcsTs2::fill_A_line(), protocols::scoring::methods::pcsTs1::fill_A_line(), protocols::scoring::methods::pcsTs3::fill_A_line(), protocols::scoring::methods::pcsTs4::fill_A_line(), protocols::scoring::methods::pcs::fill_A_line(), protocols::scoring::methods::pcs2::fill_A_line_fast(), protocols::scoring::methods::pcs2::fill_A_line_slow(), core::scoring::fiber_diffraction::find_max_r(), core::scoring::frdc(), core::scoring::frdcDa(), core::scoring::frdcDaR(), core::scoring::frdcR(), protocols::kinematic_closure::ClosureSolution::get_jacobian(), core::scoring::GenBornPotential::get_res_res_elecE(), core::scoring::rna::StackElecEnergy::get_stack_elec_deriv(), protocols::sparta::PDB::getOrbitalShift(), core::scoring::rna::RNA_LowResolutionPotential::initialize_rna_backbone_backbone(), protocols::simple_moves::BBConRotMover::make_move(), protocols::scoring::methods::pcsTs2::GridSearchIterator_Ts2::next_center(), protocols::scoring::methods::pcs::GridSearchIterator::next_center(), protocols::scoring::methods::pcsTs1::GridSearchIterator_Ts1::next_center(), protocols::scoring::methods::pcsTs4::GridSearchIterator_Ts4::next_center(), protocols::scoring::methods::pcsTs3::GridSearchIterator_Ts3::next_center(), core::scoring::packstat::overlap(), protocols::motifs::MotifSearch::override_option_input(), protocols::motifs::LigandMotifSearch::override_option_input(), protocols::denovo_design::components::StructureData::rename_segment(), protocols::simple_filters::res_rmsd(), protocols::protein_interface_design::filters::res_rmsd(), protocols::motifs::MotifSearch::reset_option_input(), protocols::motifs::LigandMotifSearch::reset_option_input(), core::scoring::methods::GaussianOverlapEnergy::residue_pair_energy(), protocols::farna::movers::RNA_LoopCloser::rna_ccd_close(), core::pack::RTMin::rtmin(), protocols::ncbb::SecStructMinimizeMultiFunc::setup_minimization_graph(), and core::scoring::sc::ShapeComplementarityCalculator::TrimPeripheralBandCheckDot().
std::vector< std::vector < double > > protocols::hybridization::score |
Referenced by protocols::abinitio::Templates::_get_scored_list(), protocols::loops::addScoresForLoopParts(), protocols::qsar::scoring_grid::GridManager::append_cached_scores(), protocols::simple_filters::PredictedBurialEvaluator::apply(), protocols::qsar::qsarMover::apply(), protocols::domain_assembly::AddAssemblyConstraints::apply(), protocols::star::StarAbinitio::apply(), protocols::medal::MedalExchangeMover::apply(), protocols::simple_filters::JScoreEvaluator::apply(), protocols::frag_picker::nonlocal::NonlocalFrags::apply(), protocols::simple_moves::CombinePoseMover::apply(), protocols::toolbox::task_operations::SelectByDensityFitOperation::apply(), protocols::medal::MedalMover::apply(), protocols::cluster::GatherPosesMover::apply(), protocols::loophash::Mover_LoopHashRefine::apply(), protocols::topology_broker::ConstraintEvaluatorWrapper::apply(), protocols::indel::IndelOptimizationMover::apply(), protocols::rbsegment_relax::OptimizeThreadingMover::apply(), protocols::simple_filters::MotifScoreFilter::apply(), protocols::ncbb::SecStructFinder::apply(), protocols::constraints_additional::ConstraintEvaluator::apply(), protocols::loops::loop_closure::ccd::LoopClosure::apply(), protocols::canonical_sampling::SidechainMetropolisHastingsMover::apply(), protocols::loophash::LoopHashLibrary::apply(), protocols::simple_moves::ReportEffectivePKA::apply(), protocols::hybridization::BackboneTorsionSampler::apply(), protocols::hybridization::BackboneTorsionPerturbation::apply(), protocols::forge::remodel::RemodelAccumulator::apply(), protocols::relax::FastRelax::apply(), protocols::cryst::TagPoseWithRefinementStatsMover::apply(), protocols::cluster::AssignToClustersMover::apply(), protocols::forge::remodel::RemodelMover::apply(), protocols::stepwise::legacy::modeler::rna::RNA_AnalyticLoopCloser::apply_solutions(), protocols::coarse_rna::CoarseRNA_LoopCloser::apply_solutions(), protocols::hybridization::FragmentBiasAssigner::automode(), core::scoring::elec::FA_ElecEnergy::backbone_backbone_energy(), core::scoring::elec::FA_ElecEnergy::backbone_sidechain_energy(), core::scoring::dna::DNA_BasePotential::base_score(), protocols::relax::FastRelax::batch_apply(), protocols::protein_interface_design::best_bbcst_residues(), protocols::boinc::boincOutputFilter(), protocols::sewing::MonteCarloAssemblyMover::boltzman(), protocols::canonical_sampling::BiasedMonteCarlo::boltzmann(), protocols::moves::MonteCarlo::boltzmann(), protocols::denovo_design::DisulfidizeMover::build_and_score_disulfide(), protocols::forge::remodel::build_and_score_disulfide(), protocols::scoring::methods::pcs2::PcsEnergy::CA_search_scores_and_tensors(), protocols::scoring::methods::pcs2::PcsEnergy::CA_search_scores_and_tensors_with_svd(), core::scoring::methods::ResidualDipolarCouplingEnergy_Rohl::calc_dipscore(), protocols::sparta::calc_per_residue_scores(), core::pack::interaction_graph::HPatchInteractionGraph< V, E, G >::calculate_alt_state_hpatch_score(), protocols::scoring::methods::pcs2::PcsDataLanthanide::calculate_cost_only_with_svd(), core::scoring::rna::data::RNA_ChemicalMappingEnergy::calculate_energy(), protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2::calculate_scores_and_tensors_from_pose_and_PCS_data(), protocols::scoring::methods::pcsTs3::PCS_Energy_Ts3::calculate_scores_and_tensors_from_pose_and_PCS_data(), protocols::scoring::methods::pcsTs4::PCS_Energy_Ts4::calculate_scores_and_tensors_from_pose_and_PCS_data(), protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::calculate_scores_and_tensors_from_pose_and_PCS_data(), protocols::scoring::methods::pcs::PCS_Energy::calculate_scores_and_tensors_from_pose_and_PCS_data(), protocols::dna::DnaInterfacePacker::calculate_specificity(), protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::calculate_tensor_and_cost_with_svd(), protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::calculate_tensor_and_cost_with_svd(), protocols::scoring::methods::pcsTs3::PCS_data_per_lanthanides_Ts3::calculate_tensor_and_cost_with_svd(), protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::calculate_tensor_and_cost_with_svd(), protocols::scoring::methods::pcs::PCS_data_per_lanthanides::calculate_tensor_and_cost_with_svd(), protocols::scoring::methods::pcs2::PcsDataLanthanide::calculate_tensor_and_cost_with_svd(), protocols::ub_e2c::ubi_e2c_modeler::centroid_mode_perturbation(), protocols::relax::CentroidRelax::CentroidRelax(), protocols::antibody::design::AntibodyDesignMover::check_for_top_designs(), protocols::stepwise::modeler::check_scores_from_parts(), protocols::nonlocal::SmoothPolicy::choose(), protocols::frag_picker::scores::FragmentScoreManager::clean_up(), protocols::hotspot_hashing::HotspotStubSet::cluster(), protocols::toolbox::KCluster::cluster(), protocols::relax::FastRelax::cmd_accept_to_best(), core::scoring::dna::TorsionFourierComponent::compute(), protocols::simple_filters::MotifScoreFilter::compute(), core::scoring::func::SoedingFunc::compute_func(), core::scoring::MembranePotential::compute_membrane_embedding(), protocols::abinitio::PairingStatistics::compute_model_weights(), protocols::scoring::ResidualDipolarCouplingRigidSegments::compute_pairwise_score(), core::pack::interaction_graph::SurfacePotential::compute_pose_hpatch_score(), protocols::scoring::ResidualDipolarCouplingRigidSegments::compute_total_score(), protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzSum(), protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzWeight(), protocols::stepwise::modeler::rna::StepWiseRNA_CombineLongLoopFilterer::convert_silent_file_to_pose_data_list(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Clusterer::create_large_cluster_centers_member_list(), protocols::sewing::RepeatAssemblyMover::dfs_cycle_finder(), protocols::electron_density::BfactorMultifunc::dfunc(), core::scoring::func::USOGFunc::dfunc(), protocols::optimize_weights::OptEMultifunc::dfunc(), protocols::frag_picker::scores::FragmentScoreManager::do_caching(), protocols::frag_picker::scores::ProfileScoreDistWeight::do_caching(), protocols::stepwise::modeler::align::StepWiseLegacyClusterer::do_some_clustering(), protocols::stepwise::modeler::align::StepWiseLegacyClustererSilentBased::do_some_clustering(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Clusterer::do_some_clustering(), protocols::toolbox::sample_around::do_xy_scan(), protocols::electron_density::BfactorMultifunc::dump(), protocols::jobdist::PlainPdbJobDistributor::dump_scores(), core::scoring::rna::RNA_LJ_BaseEnergy::eval_atom_energy(), core::scoring::methods::ChemicalShiftAnisotropyEnergy::eval_csa(), core::scoring::methods::DipolarCouplingEnergy::eval_dc(), core::scoring::methods::dfire::DFIRE_Potential::eval_dfire_pair_energy(), core::scoring::methods::ResidualDipolarCouplingEnergy_Rohl::eval_dipolar(), protocols::scoring::methods::ResidualDipolarCouplingEnergyRigidSegments::eval_dipolar(), core::scoring::methods::ResidualDipolarCouplingEnergy::eval_dipolar(), core::scoring::methods::DNA_DihedralEnergy::eval_dof_derivative(), core::scoring::membrane::FaMPEnvEnergy::eval_fa_mbenv(), core::scoring::rna::RNA_TorsionPotential::eval_intrares_energy(), core::scoring::elec::FA_GrpElecEnergy::eval_intrares_energy(), protocols::moves::MonteCarlo::eval_lowest_score_pose(), core::scoring::OmegaTether::eval_omega_score_residue(), core::scoring::elec::GroupElec::eval_respair_group_coulomb(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::eval_rotameric_energy_deriv(), core::scoring::rna::data::RNA_DMS_LowResolutionPotential::evaluate(), core::scoring::rna::data::RNA_DMS_Potential::evaluate(), protocols::pack_daemon::MultistateFitnessFunction::evaluate(), protocols::pack_daemon::DynamicAggregateFunction::evaluate(), protocols::metal_interface::AddZincSiteConstraints::evaluate_constraints(), protocols::ub_e2c::ubi_e2c_modeler::evaluate_native(), core::io::extract_scores(), protocols::hotspot_hashing::HotspotStubSet::fill(), protocols::jd2::AtomTreeDiffJobInputter::fill_jobs(), core::scoring::motif::ResPairMotif::filter(), protocols::loops::loop_closure::ccd::SlidingWindowLoopClosure::filter_score(), protocols::residue_optimization::MetapatchEnumeration::final_sampling(), core::scoring::methods::CenPairMotifEnergy::finalize_total_energy(), core::scoring::methods::CenPairMotifDegreeEnergy::finalize_total_energy(), core::scoring::rna::StackElecEnergy::finalize_total_energy(), core::scoring::elec::FA_ElecEnergy::finalize_total_energy(), protocols::ub_e2c::ubi_e2c_modeler::fullatom_mode_perturbation(), core::scoring::func::TopOutFunc::func(), core::scoring::func::SoedingFunc::func(), core::scoring::func::USOGFunc::func(), core::scoring::func::SOGFunc_Impl::func(), protocols::scoring::methods::pcs2::TensorsOptimizerSvd::func(), protocols::scoring::methods::pcs2::TensorsOptimizer::func(), core::scoring::func::MixtureFunc::func(), protocols::scoring::methods::pcs2::TensorsOptimizerFix::func(), core::scoring::disulfides::Cb_Distance_Func::func(), core::scoring::func::MixtureFunc::func_(), protocols::enzdes::EnzdesFlexBBProtocol::generate_alc_ensemble_for_region(), protocols::sewing::EnumerateAssemblyMover::generate_assembly(), protocols::sewing::RepeatAssemblyMover::generate_assembly(), core::scoring::methods::GoapEnergy::get_angle_score(), protocols::frags::VallData::get_cheating_frags(), core::scoring::Ramachandran::get_custom_rama_table_filename(), core::scoring::rna::RNA_FullAtomStackingEnergy::get_fa_stack_score(), protocols::frags::RMSVallData::get_frags(), protocols::frags::VallData::get_frags(), core::scoring::magnesium::get_gaussian_score(), protocols::magnesium::MgWaterHydrogenPacker::get_heuristic_water_hydrogen_score(), protocols::magnesium::MgOrbitalFrameFinder::get_orbital_frame_score_upon_rotation(), protocols::trajectory::DbTrajectoryReader::get_pose(), core::scoring::carbon_hbonds::CarbonHBondPotential::get_potential_RNA(), core::scoring::membrane::FaMPSolvEnergy::get_residue_pair_energy(), protocols::hotspot_hashing::HotspotStubSet::get_residue_score_(), protocols::magnesium::MgScanner::get_score(), core::scoring::rna::StackElecEnergy::get_stack_elec_score(), core::scoring::rna::data::RNA_DataBackboneEnergy::get_sugar_env_score(), core::scoring::cryst::PhenixInterface::getScore(), core::scoring::cryst::PhenixInterface::getScoreAndDerivs(), protocols::ligand_docking::grid_score(), core::scoring::lkball::lkbtrie::LKBTrieEvaluator::heavyatom_heavyatom_energy(), protocols::magnesium::MgHydrater::hydrate_magnesium_in_pose(), protocols::match::output::BestMatchesCollection::index_for_new_match(), protocols::ub_e2c::ubi_e2c_modeler::init_k48r_perturbation(), protocols::residue_optimization::MetapatchEnumeration::initial_sampling(), protocols::canonical_sampling::HamiltonianExchange::initialize_from_file(), core::scoring::ResidualDipolarCoupling::iterate_tensor_weights(), protocols::simple_moves::GenericMonteCarloMover::last_accepted_score(), protocols::simple_moves::GenericMonteCarloMover::lowest_score(), protocols::loophash::LoopHashRelaxProtocol::manual_call(), core::scoring::electron_density::ElectronDensity::matchResFast(), protocols::rotamer_recovery::RRProtocol::measure_rotamer_recovery(), protocols::ub_e2c::ubi_e2c_modeler::monoub_centroid_mode_perturbation(), protocols::ub_e2c::ubi_e2c_modeler::monoub_first_perturbation(), protocols::ub_e2c::ubi_e2c_modeler::monoub_fullatom_mode_perturbation(), core::scoring::methods::DirectReadoutEnergy::my_residue_pair_energy(), protocols::canonical_sampling::TemperatureController::observe_after_metropolis(), protocols::pockets::PocketExemplarMultifunc::operator()(), core::optimization::AtomTreeMultifunc::operator()(), core::optimization::CartesianMultifunc::operator()(), protocols::pockets::FingerprintMultifunc::operator()(), protocols::normalmode::NormalModeMultifunc::operator()(), core::optimization::SingleResidueMultifunc::operator()(), core::optimization::symmetry::SymAtomTreeMultifunc::operator()(), protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::operator()(), protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3::operator()(), protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2::operator()(), protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4::operator()(), protocols::scoring::methods::pcs::TensorsOptimizer::operator()(), protocols::optimize_weights::OptEMultifunc::operator()(), protocols::optimize_weights::WrapperOptEMultifunc::operator()(), core::sequence::operator<<(), protocols::ub_e2c::ubi_e2c_modeler::optimize_cov_bond(), protocols::magnesium::MgWaterHydrogenPacker::pack_mg_water_hydrogens_in_pose(), protocols::mpi_refinement::Scheduler::pick_enrich_methods(), protocols::simple_moves::LookupResultPlus::print(), protocols::cluster::ClusterBase::print_summary(), core::scoring::func::SOGFunc_Impl::prob_sum_of_gaussians(), protocols::loops::loop_closure::ccd::SlidingWindowLoopClosure::process_fragments(), protocols::match::output::MatchConsolidator::process_match(), protocols::pack_daemon::DynamicAggregateFunction::process_POSE_ENERGY_line(), protocols::pack_daemon::DynamicAggregateFunction::process_POSE_ENERGY_VECTOR_line(), protocols::dna::DnaInterfacePacker::protein_scan(), protocols::electron_density::RBfitResult::RBfitResult(), core::scoring::motif::XformScore::read_binary(), protocols::hotspot_hashing::HotspotStubSet::read_data(), core::fragment::ConstantLengthFragSet::read_fragment_stream(), protocols::optimize_weights::NestedEnergyTermPNatAAOptEPositionData::read_from_file(), core::sequence::SequenceProfile::read_from_file(), core::sequence::read_general_aln(), core::sequence::read_grishin_aln_file(), core::pack::interaction_graph::SurfacePotential::read_hASA_score_database_file(), core::pack::interaction_graph::SurfacePotential::read_hpatch_score_database_file(), core::scoring::methods::NMerPSSMEnergy::read_nmer_pssm(), protocols::anchored_design::AnchoredDesignMover::read_options(), core::scoring::P_AA::read_P_AA_pp(), core::scoring::carbon_hbonds::CarbonHBondPotential::read_potential(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_Clusterer::recalculate_rmsd_and_output_silent_file(), protocols::toolbox::pose_metric_calculators::ClashCountCalculator::recompute(), protocols::forge::remodel::RemodelAccumulator::recover_checkpoint(), protocols::electron_density::RefinementResult::RefinementResult(), protocols::cluster::ClusterBase::remove_highest_energy_member_of_each_group(), protocols::simple_filters::MotifScoreFilter::report(), protocols::simple_filters::MotifScoreFilter::report_sm(), protocols::hotspot_hashing::HotspotStubSet::rescore(), protocols::canonical_sampling::BiasedMonteCarlo::reset(), protocols::simple_moves::GenericMonteCarloMover::reset(), protocols::moves::MonteCarlo::reset(), core::scoring::methods::BurialEnergy::residue_energy(), core::scoring::methods::SymmetricLigandEnergy::residue_energy(), core::scoring::methods::DNA_DihedralEnergy::residue_energy(), core::scoring::methods::carbohydrates::SugarBackboneEnergy::residue_energy(), core::scoring::methods::MembraneEnvSmoothEnergy::residue_energy(), core::scoring::methods::EnvSmoothEnergy::residue_energy(), core::scoring::membrane::FaMPEnvSmoothEnergy::residue_energy(), core::scoring::methods::GaussianOverlapEnergy::residue_pair_energy(), core::scoring::rna::RNA_TorsionPotential::residue_pair_energy(), core::scoring::rna::RNA_VDW_Energy::residue_pair_energy(), core::scoring::methods::HybridVDW_Energy::residue_pair_energy(), core::scoring::methods::CenHBEnergy::residue_pair_energy(), core::scoring::rna::StackElecEnergy::residue_pair_energy(), core::scoring::methods::LK_hack::residue_pair_energy(), core::scoring::vdwaals::VDW_Energy::residue_pair_energy(), core::scoring::elec::FA_ElecEnergy::residue_pair_energy(), core::scoring::custom_pair_distance::FullatomCustomPairDistanceEnergy::residue_pair_energy(), core::scoring::elec::FA_GrpElecEnergy::residue_pair_energy(), core::scoring::elec::FA_ElecEnergyAroAll::residue_pair_energy_aro_aro(), core::scoring::elec::FA_ElecEnergyAroAro::residue_pair_energy_aro_aro(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::residue_pair_energy_ext(), core::scoring::elec::FA_ElecEnergy::residue_pair_energy_ext(), core::scoring::rna::StackElecEnergy::residue_pair_energy_ext(), core::scoring::elec::FA_GrpElecEnergy::residue_pair_energy_ext(), core::scoring::custom_pair_distance::FullatomCustomPairDistanceEnergy::residue_pair_energy_ext(), core::scoring::magnesium::RNA_MgPointEnergy::residue_pair_energy_one_way(), core::scoring::rna::RNA_FullAtomStackingEnergy::residue_pair_energy_one_way(), core::scoring::rna::StackElecEnergy::residue_pair_energy_one_way(), core::scoring::electron_density_atomwise::ElectronDensityAtomwise::residue_score(), core::fragment::CacheWrapper< protocols::simple_moves::GunnTuple, MapCacheUnit< protocols::simple_moves::GunnTuple > >::retrieve(), protocols::dna::DnaInterfacePacker::reversion_scan(), core::scoring::rna::RNA_PairwiseLowResolutionEnergy::rna_base_axis_pairwise_pair_energy(), core::scoring::rna::RNA_PairwiseLowResolutionEnergy::rna_base_pair_pairwise_pair_energy(), core::scoring::rna::RNA_PairwiseLowResolutionEnergy::rna_base_stagger_pairwise_pair_energy(), core::pack::rotamers::RotamericSingleResiduePeptoidLibrary< T, N >::rotamer_energy_deriv(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::rotamer_energy_deriv(), protocols::mpi_refinement::WorkUnit_KicCloser::run(), protocols::sparta::Sparta::run_A_ANN_Prediction(), protocols::toolbox::sample_around::sample_all_rotations_at_jump(), protocols::magnesium::MgOrbitalFrameFinder::sample_orbital_frame(), protocols::magnesium::MgScanner::scan_magnesiums(), core::scoring::ScoreFunction::score_by_scoretype(), protocols::frag_picker::scores::FragmentScoreManager::score_fragment(), protocols::frag_picker::scores::FragmentScoreManager::score_fragment_from_cache(), protocols::canonical_sampling::BiasedMonteCarlo::score_function(), protocols::medal::MedalMover::score_function(), core::io::pose_from_sfr::score_mapping(), core::fragment::CacheWrapper< protocols::simple_moves::GunnTuple, MapCacheUnit< protocols::simple_moves::GunnTuple > >::scored_frag_ids(), protocols::simple_moves::GenericMonteCarloMover::scoring(), protocols::stepwise::modeler::rna::phosphate::PhosphateMover::screen_five_prime_phosphate(), protocols::stepwise::modeler::rna::phosphate::PhosphateMover::screen_three_prime_phosphate(), protocols::multistate_design::SingleState::set_best_score(), protocols::relax::CentroidRelax::set_cartesian(), protocols::jd2::FileJobOutputter::set_defaults(), protocols::relax::CentroidRelax::set_fa_score_function(), protocols::moves::MonteCarlo::set_last_accepted_pose(), protocols::moves::MonteCarlo::set_last_accepted_score(), protocols::moves::MonteCarlo::set_lowest_score_pose(), protocols::relax::CentroidRelax::set_score_function(), core::scoring::methods::MembraneEnvSmoothEnergy::setup_for_derivatives(), core::scoring::methods::EnvSmoothEnergy::setup_for_derivatives(), core::scoring::membrane::FaMPEnvSmoothEnergy::setup_for_derivatives(), protocols::star::setup_score(), core::scoring::elec::FA_ElecEnergy::sidechain_sidechain_energy(), protocols::multistate_design::MultiStatePacker::single_state_design(), protocols::simple_moves::symmetry::SymmetrySlider::slide(), protocols::cryst::DockLatticeMover::slide_lattice(), protocols::toolbox::ClusterBase::sort_each_group_by_energy(), protocols::cluster::ClusterBase::sort_each_group_by_energy(), protocols::cluster::ClusterBase::sort_groups_by_energy(), core::scoring::motif::MotifHits::stat_motifs(), core::fragment::CacheWrapper< protocols::simple_moves::GunnTuple, MapCacheUnit< protocols::simple_moves::GunnTuple > >::store(), protocols::canonical_sampling::ParallelTempering::temperature_move(), protocols::abinitio::Templates::Templates(), protocols::ligand_docking::Translate::translate_ligand(), core::scoring::electron_density_atomwise::ElectronDensityAtomwise::trilinear_gradient(), core::scoring::electron_density_atomwise::ElectronDensityAtomwise::trilinear_interpolation(), protocols::stepwise::setup::StepWiseCSA_JobDistributor::update_bank(), core::io::silent::SilentStruct::update_score(), protocols::mpi_refinement::StructAvrgMover::weighted_average(), protocols::trajectory::DbTrajectoryWriter::write_cache_to_db(), protocols::canonical_sampling::DbTrajectoryRecorder::write_cache_to_db(), protocols::rotamer_recovery::RRReporterSQLite::write_rotamer_recovery_full_table_schema(), protocols::features::ResidueGridScoresFeatures::write_schema_to_db(), protocols::trajectory::DbTrajectoryWriter::write_schema_to_db(), protocols::features::TotalScoreFeatures::write_schema_to_db(), and protocols::canonical_sampling::DbTrajectoryRecorder::write_schema_to_db().
double protocols::hybridization::score_d8 |
std::vector< int > protocols::hybridization::secx |
std::vector< int > protocols::hybridization::secy |
std::string protocols::hybridization::seqx |
std::string protocols::hybridization::seqy |
numeric::xyzVector<core::Real> protocols::hybridization::t |
Referenced by protocols::frag_picker::quota::ABEGO_SS_Config::ABEGO_SS_Config(), protocols::matdes::SymDofMover::add_components_to_pose_if_necessary(), protocols::forge::remodel::RemodelGlobalFrame::align_segment(), protocols::protein_interface_design::movers::PatchdockTransform::apply(), protocols::protein_interface_design::movers::RandomMutation::apply(), protocols::protein_interface_design::filters::FilterScanFilter::apply(), protocols::helical_bundle::FitSimpleHelix::apply(), protocols::matdes::SymDofMover::apply(), protocols::simple_moves::MinMover::apply_dof_tasks_to_movemap(), protocols::loophash::LoopHashLibrary::apply_random(), core::scoring::ScoreFunctionFactory::apply_user_defined_reweighting_(), protocols::cartesian::MolecularDynamics::applyForces_BeeMan(), protocols::cartesian::MolecularDynamics::applyForces_LangevinIntegration(), core::pose::PDBInfo::bfactor(), protocols::frag_picker::scores::GunnCostScore::cached_score(), protocols::simple_filters::RepeatParameterFilter::calculate_helical_parameters_helper(), core::scoring::ScoreFunction::check_methods(), protocols::denovo_design::components::FoldGraph::compute_best_solution(), core::scoring::packstat::Slice::compute_surface(), protocols::features::LoopAnchorFeatures::compute_transform_and_write_to_db(), protocols::denovo_design::components::StructureData::create_from_xml(), protocols::helical_bundle::FitSimpleHelixMultiFunc::dfunc(), protocols::moves::PyMolMover::energy_type(), core::io::HeaderInformation::experimental_technique_to_string(), protocols::loophash::LoopHashLibrary::extract_data_from_pose(), core::io::HeaderInformation::fill_compound_records(), core::scoring::packstat::LeeRichards::find_first_slice(), core::kinematics::find_stub_transform(), protocols::simple_moves::rational_mc::RationalMonteCarlo::fire_all_triggers(), protocols::simple_moves::GenericMonteCarloMover::fire_all_triggers(), protocols::sic_dock::flood_fill3D(), protocols::helical_bundle::generate_atom_positions(), core::kinematics::MoveMap::get(), protocols::loophash::LoopHashLibrary::get_all(), protocols::forge::remodel::RemodelGlobalFrame::get_helical_params(), core::scoring::packstat::old::get_orientation(), protocols::jumping::PairingLibrary::get_random_beta_sheet_jump(), protocols::jumping::PairingLibrary::get_random_tmh_jump(), core::scoring::ScoreFunction::get_weight(), protocols::frags::has_element(), protocols::canonical_sampling::mc_convergence_checks::HPool_RMSD::HPool_RMSD(), protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::initialize(), protocols::dna::DnaInterfaceMultiStateDesign::initialize(), core::kinematics::AtomTree::insert_single_fragment(), core::io::HeaderInformation::is_experimental_technique(), protocols::moves::PyMolMover::is_it_time(), protocols::evaluation::PCA::jacobi(), protocols::toolbox::jacobi(), core::scoring::jacobi(), core::scoring::jacobi3(), protocols::multistate_design::list_amino_acid_options(), protocols::antibody::AntibodyDatabaseManager::load_cdr_poses(), protocols::features::PoseConformationFeatures::load_fold_tree(), protocols::features::PoseConformationFeatures::load_jumps(), protocols::loophash::MPI_LoopHashRefine_Master::load_sample_weight(), protocols::mpi_refinement::MPI_Refine_Master::load_sample_weight(), core::optimization::GA_Minimizer::loop(), protocols::helical_bundle::FitSimpleHelixMultiFunc::operator()(), core::kinematics::operator>>(), core::scoring::ScoreFunction::operator[](), core::scoring::dna::DNA_DihedralPotential::parse_dna_geometry_log(), protocols::residue_selectors::TaskSelector::parse_my_tag(), core::select::residue_selector::PrimarySequenceNeighborhoodSelector::parse_my_tag(), core::io::external::PsiPredInterface::parse_psipred_horiz_output(), protocols::electron_density::DockIntoDensityMover::poseSphericalSamples(), core::optimization::GA_Minimizer::randomize(), protocols::frag_picker::CSTalosIO::read(), protocols::frag_picker::PhiPsiTalosIO::read(), core::fragment::BBTorsionSRFD::read_data(), protocols::loophash::LoopHashMap::read_db(), core::chemical::Metapatch::read_file(), core::chemical::Patch::read_file(), core::fragment::MinimalFragSet::read_fragment_file(), protocols::jumping::DisulfPairingLibrary::read_from_file(), protocols::jumping::PairingLibrary::read_from_file(), protocols::jumping::PairingLibrary::read_from_file_no_filters(), protocols::protein_interface_design::PatchdockReader::read_patchdock_entry(), protocols::protein_interface_design::PatchdockReader::read_poses(), protocols::jd2::JD2ResourceManager::read_resource_options_table_tag(), core::scoring::motif::real6_to_rt(), protocols::features::PoseConformationFeatures::report_features_implementation(), protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::restrict_sequence_profile(), core::chemical::retype_is_aromatic(), core::chemical::rosetta_retype_fullatom(), protocols::canonical_sampling::mc_convergence_checks::HierarchicalLevel::round(), core::io::external::PsiPredInterface::run_psipred(), core::scoring::ScoreFunction::score_by_scoretype(), core::scoring::ScoreFunction::score_types_by_method_type(), core::kinematics::MoveMap::set(), protocols::pockets::SmallMol::set_size(), protocols::toolbox::KMedoid::set_threshold(), protocols::jumping::PairingLibrary::set_tmh_jump(), core::kinematics::RT::set_translation(), core::scoring::ScoreFunction::set_weight(), protocols::stepwise::monte_carlo::mover::AddMover::setup_initial_jump(), protocols::sic_dock::SICFast::slide_into_contact(), protocols::cartesian::sqr(), core::sequence::SequenceCoupling::temp(), protocols::protein_interface_design::filters::BoltzmannFilter::temperature(), core::pose::PDBInfo::temperature(), protocols::loophash::LoopHashLibrary::test_loop_sample(), protocols::canonical_sampling::mc_convergence_checks::HierarchicalLevel::test_round(), protocols::loophash::LoopHashLibrary::test_saving_library(), protocols::simple_filters::RelativePoseFilter::thread(), protocols::simple_filters::MultipleSigmoids::threshold(), protocols::simple_filters::Operator::threshold(), protocols::protein_interface_design::filters::AverageDegreeFilter::threshold(), protocols::simple_filters::Sigmoid::threshold(), protocols::protein_interface_design::filters::BindingStrainFilter::threshold(), protocols::matdes::ClashCheckFilter::threshold(), protocols::simple_filters::TaskAwareSASAFilter::threshold(), protocols::matdes::OligomericAverageDegreeFilter::threshold(), protocols::protein_interface_design::PatchdockReader::to_entry(), protocols::protein_interface_design::filters::Torsion::torsion(), protocols::protein_interface_design::filters::BoltzmannFilter::triage_threshold(), protocols::protein_interface_design::movers::SetAtomTree::two_parts_chain1(), protocols::moves::PyMolMover::update_interval(), protocols::frag_picker::VallProvider::vallChunksFromLibrary(), core::scoring::vector1_remove(), and protocols::features::HBondFeatures::write_hbond_chem_types_table_schema().
numeric::xyzMatrix<core::Real> protocols::hybridization::u |
Referenced by protocols::abinitio::MembraneAbinitio::add_spanning_region(), protocols::forge::remodel::RemodelGlobalFrame::align_segment(), protocols::frag_picker::CS2ndShift::also_check_fix_disulf(), protocols::evaluation::PCA::calc_fit_R(), protocols::toolbox::calc_fit_R(), protocols::sic_dock::Rose::clashes_naive(), protocols::sic_dock::Rose::contacts_naive(), protocols::pockets::dD_dv1(), protocols::pockets::dD_dv2(), protocols::pockets::dD_dv3(), core::scoring::dna::find_basepairs(), protocols::forge::build::BuildManager::find_instruction(), protocols::pockets::SmallMol::findRoot(), core::scoring::rna::data::RNA_DMS_Potential::get_N1_lonepair_donor_angle(), core::scoring::rna::data::RNA_DMS_Potential::get_probe_xyz(), core::scoring::motif::MotifHashManager::init(), core::chemical::RerootRestypeVisitor::initialize_vertex(), protocols::denovo_design::components::StructureData::insert_after_residue_in_pose(), protocols::frag_picker::scores::MakeDisulfideDistance::make(), protocols::moves::ResId::modifiable(), core::io::raw_data::DisulfideFile::parse_disulf_file(), protocols::simple_filters::DeltaFilter::relax_unbound(), core::scoring::MembranePotential::rigid_perturb_vector(), core::scoring::MembranePotential::rot_perturb_vector(), core::scoring::MembranePotential::search_memb_normal(), core::scoring::methods::ResidualDipolarCouplingEnergy_Rohl::svbksb(), protocols::simple_filters::DeltaFilter::unbound(), protocols::simple_filters::RotamerBoltzmannWeight::unbound(), protocols::protein_interface_design::filters::FilterScanFilter::unbound(), protocols::protein_interface_design::filters::Torsion::upper(), protocols::simple_filters::DeltaFilter::upper(), protocols::protein_interface_design::filters::DesignableResiduesFilter::upper_threshold(), and protocols::matdes::InterfacePackingFilter::upper_threshold().
std::vector< std::vector < double > > protocols::hybridization::val |
Referenced by core::optimization::SimpleDerivCheckResult::abs_deriv_dev(), core::pack::interaction_graph::AminoAcidNeighborSparseMatrix< core::PackerEnergy >::add(), core::pose::add_comment(), core::pose::add_score_line_string(), protocols::generalized_kinematic_closure::GeneralizedKIC::add_value_to_perturber_value_list(), protocols::simple_filters::PoseComment::apply(), protocols::simple_filters::Operator::apply(), protocols::simple_filters::MultipleSigmoids::apply(), protocols::simple_filters::Sigmoid::apply(), protocols::simple_filters::ScoreEvaluator::apply(), protocols::constraints_additional::CombinedConstraintEvaluator::apply(), protocols::simple_filters::TruncatedScoreEvaluator::apply(), protocols::abinitio::KinematicAbinitio::apply(), protocols::simple_moves::TaskAwareMinMover::bb(), core::optimization::SimpleDerivCheckResult::best_abs_log_norm_ratio(), core::optimization::SimpleDerivCheckResult::best_cos_theta(), core::optimization::SimpleDerivCheckResult::best_norm_analytic(), core::optimization::SimpleDerivCheckResult::best_norm_numeric(), protocols::frag_picker::VallResidue::bF(), core::pack::interaction_graph::AminoAcidNeighborSparseMatrix< core::PackerEnergy >::blanket_set(), protocols::denovo_design::components::StructureData::cached_remarks(), core::scoring::methods::ResidualDipolarCouplingEnergy_Rohl::calc_orderparam(), protocols::frag_picker::VallResidue::cbx(), protocols::frag_picker::VallResidue::cby(), protocols::frag_picker::VallResidue::cbz(), protocols::frag_picker::VallResidue::cenx(), protocols::frag_picker::VallResidue::ceny(), protocols::frag_picker::VallResidue::cenz(), protocols::simple_moves::TaskAwareMinMover::chi(), core::scoring::func::CircularGeneral1D_Func::CircularGeneral1D_Func(), protocols::dna::DnaNeighbor::close(), core::io::silent::SilentStruct::comment_from_line(), core::chemical::gasteiger::compact_enum_set(), protocols::simple_filters::PoseComment::compute(), protocols::simple_filters::Operator::compute(), protocols::simple_filters::MultipleSigmoids::compute(), protocols::simple_filters::Sigmoid::compute(), protocols::simple_filters::DdgFilter::compute(), core::scoring::packing::compute_holes_deriv(), core::scoring::packing::compute_holes_deriv_res(), core::scoring::packing::compute_holes_score_res(), core::scoring::packing::compute_holes_surfs(), protocols::dna::DnaNeighbor::contact(), protocols::helical_bundle::MakeBundle::convert_angle(), protocols::helical_bundle::PerturbBundle::convert_angle(), protocols::ligand_docking::count_buried_unsat_Hbonds(), protocols::toolbox::match_enzdes_util::GeomSampleInfo::create_sample_vector(), protocols::relax::FastRelax::dualspace(), core::import_pose::atom_tree_diffs::dump_score_line(), protocols::design_opt::PointMutationCalculator::eval_filters(), protocols::matdes::MatDesPointMutationCalculator::eval_filters(), protocols::denovo_design::extract_int(), core::pose::metrics::StructureDependentCalculator::get(), core::pose::metrics::EnergyDependentCalculator::get(), core::scoring::dna::get_mean_median_and_sdev(), core::io::silent::SilentStruct::get_parent_remark_from_line(), core::scoring::fiber_diffraction::gnl_R_qfht(), protocols::ligand_docking::grid_score_atr_rep(), core::scoring::hbonds::HBondOptions::hb_env_dep_new_high_nneigh(), core::scoring::hbonds::HBondOptions::hb_env_dep_new_low_nneigh(), core::scoring::hbonds::HBondOptions::hb_env_dep_new_low_scale(), protocols::frags::heap_insert(), protocols::frags::heap_replace(), protocols::match::Matcher::increment_upstream_only_hit_combination(), core::scoring::SigmoidWeightedCenList< T >::initialize(), protocols::comparative_modeling::LoopRelaxMover::intermedrelax(), core::optimization::MinimizerOptions::linmin_deriv_cutoff(), protocols::denovo_design::components::StructureData::load_pdb_info_old(), protocols::forge::remodel::RemodelLoopMover::max_linear_chainbreak(), protocols::frag_picker::VallResidue::nali(), core::scoring::EMapVector::norm_squared(), core::fragment::picking_old::vall::VallResidue::omega(), protocols::frag_picker::VallResidue::omega(), protocols::pack_daemon::InSetExpression::operator()(), core::chemical::gasteiger::parse_enum_set(), protocols::helical_bundle::BackboneGridSampler::parse_my_tag(), protocols::helical_bundle::PerturbBundle::parse_my_tag(), protocols::helical_bundle::BundleGridSampler::parse_my_tag(), core::fragment::picking_old::vall::VallResidue::phi(), protocols::frag_picker::VallResidue::phi(), protocols::optimize_weights::IterativeOptEDriver::print_energies(), core::fragment::picking_old::vall::VallResidue::psi(), protocols::frag_picker::VallResidue::psi(), protocols::toolbox::pose_metric_calculators::FragQualCalculator::ratio_cutoff(), protocols::frag_picker::JCouplingIO::read(), core::scoring::methods::NMerSVMEnergy::read_aa_encoding_matrix(), protocols::noesy_assign::PeakFileFormat::read_assignments(), protocols::jd2::JD2ResourceManagerJobInputter::read_BooleanOption_subtag_for_job(), core::scoring::SplitUnfoldedTwoBodyPotential::read_database_file(), core::scoring::UnfoldedStatePotential::read_database_file(), protocols::optimize_weights::NestedEnergyTermPNatAAOptEPositionData::read_from_file(), protocols::optimize_weights::PNatAAOptEPositionData::read_from_file(), protocols::noesy_assign::PeakFileFormat::read_header(), protocols::jd2::JD2ResourceManagerJobInputter::read_IntegerOption_subtag_for_job(), protocols::jd2::JD2ResourceManagerJobInputter::read_Option_subtag_for_job(), protocols::jd2::JD2ResourceManagerJobInputter::read_RealOption_subtag_for_job(), protocols::noesy_assign::PeakFileFormat::read_resonances(), protocols::noesy_assign::PeakFileFormat::read_strength(), protocols::comparative_modeling::LoopRelaxMover::refine(), core::optimization::SimpleDerivCheckResult::rel_deriv_dev(), protocols::comparative_modeling::LoopRelaxMover::relax(), protocols::comparative_modeling::LoopRelaxMover::remodel(), protocols::simple_filters::PoseComment::report(), protocols::simple_filters::Operator::report(), protocols::simple_filters::MultipleSigmoids::report(), protocols::simple_filters::Sigmoid::report(), protocols::simple_filters::Operator::report_sm(), core::fragment::CacheWrapper< protocols::simple_moves::GunnTuple, MapCacheUnit< protocols::simple_moves::GunnTuple > >::retrieve(), protocols::toolbox::pose_metric_calculators::FragQualCalculator::rmsd_cutoff(), core::scoring::SecondaryStructurePotential::rsigma_dot_initializer(), protocols::frag_picker::VallResidue::sa(), core::chemical::gasteiger::safe_read(), core::chemical::gasteiger::safe_write(), protocols::frag_picker::scores::JCoupling::score(), protocols::sic_dock::XfoxmScore::score(), protocols::frag_picker::DiversifyCrmsdByClustering::select_fragments(), core::scoring::EMapVector::set(), core::pack::interaction_graph::AminoAcidNeighborSparseMatrix< core::PackerEnergy >::set(), protocols::helical_bundle::parameters::BundleParameters::set_allow_bondangles(), protocols::helical_bundle::parameters::BundleParameters::set_allow_bondlengths(), protocols::helical_bundle::parameters::BundleParameters::set_allow_dihedrals(), core::select::util::SelectResiduesByLayer::set_angle_exponent(), core::select::util::SelectResiduesByLayer::set_angle_shift_factor(), protocols::protein_interface_design::filters::HbondsToResidueFilter::set_backbone(), protocols::protein_interface_design::filters::HbondsToResidueFilter::set_bb_bb(), core::pack::interaction_graph::SimpleEdge::set_bb_bbE(), protocols::helical_bundle::parameters::BundleParametersSet::set_bundle_symmetry(), protocols::helical_bundle::parameters::BundleParametersSet::set_bundle_symmetry_copies(), protocols::helical_bundle::PerturbBundle::set_bundleparametersset_index(), core::select::residue_selector::LayerSelector::set_cache_selection(), protocols::denovo_design::connection::Connection::set_check_abego(), protocols::denovo_design::connection::Connection::set_connecting_bond_dist(), protocols::denovo_design::components::StructureData::set_data_int(), protocols::denovo_design::components::StructureData::set_data_real(), protocols::denovo_design::components::StructureData::set_data_str(), protocols::helical_bundle::MakeBundle::set_default_allow_bondangles(), protocols::helical_bundle::MakeBundle::set_default_allow_bondlengths(), protocols::helical_bundle::MakeBundle::set_default_allow_dihedrals(), protocols::helical_bundle::MakeBundle::set_default_delta_t(), protocols::helical_bundle::MakeBundle::set_default_helix_length(), protocols::helical_bundle::MakeBundle::set_default_invert(), protocols::helical_bundle::MakeBundle::set_default_r0(), protocols::helical_bundle::PerturbBundleOptions::set_default_value(), protocols::helical_bundle::MakeBundle::set_default_z0_offset(), protocols::helical_bundle::MakeBundle::set_default_z1(), protocols::helical_bundle::MakeBundle::set_default_z1_offset(), protocols::helical_bundle::parameters::BundleParameters::set_delta_omega0(), protocols::helical_bundle::parameters::BundleParameters::set_delta_omega1_all(), protocols::helical_bundle::parameters::BundleParameters::set_delta_t(), core::optimization::BrentLineMinimization::set_deriv_cutoff(), protocols::cryst::DockLatticeMover::set_design(), core::select::util::SelectResiduesByLayer::set_dist_exponent(), core::select::util::SelectResiduesByLayer::set_dist_midpoint(), protocols::denovo_design::connection::Connection::set_do_remodel(), protocols::relax::FastRelax::set_enable_design(), protocols::protein_interface_design::filters::HbondsToResidueFilter::set_energy_cutoff(), protocols::LoopRebuild::set_extended_loop(), protocols::genetic_algorithm::Entity::set_fitness(), protocols::jd2::JobsContainer::set_force_job_purging(), protocols::relax::FastRelax::set_force_nonideal(), protocols::protein_interface_design::filters::HbondsToResidueFilter::set_from_other_chains(), protocols::protein_interface_design::filters::HbondsToResidueFilter::set_from_same_chain(), protocols::cryst::DockLatticeMover::set_fullatom(), protocols::helical_bundle::PerturbBundleOptions::set_helix_index(), protocols::denovo_design::connection::Connection::set_idealized_abego(), protocols::flxbb::LayerDesignOperation::set_ignore_pikaa_natro(), protocols::helical_bundle::parameters::BundleParameters::set_invert_helix(), protocols::generalized_kinematic_closure::perturber::GeneralizedKICperturber::set_iterations(), protocols::helical_bundle::MakeBundleHelix::set_last_apply_failed(), protocols::helical_bundle::MakeBundle::set_last_apply_failed(), protocols::make_rot_lib::RotData::set_lib_chi_val(), protocols::helical_bundle::PerturbBundleOptions::set_lower_value(), core::scoring::bin_transitions::BinTransitionData::set_matrix_entry(), core::scoring::Energies::set_max_context_neighbor_cutoff(), protocols::helical_bundle::BackboneGridSampler::set_max_samples(), protocols::helical_bundle::BundleGridSampler::set_max_samples(), protocols::cyclic_peptide::TryDisulfPermutations::set_mintolerance(), core::conformation::symmetry::VirtualCoordinate::set_mirror_z(), core::conformation::symmetry::SymmetryTransform::set_mirror_z(), protocols::cryst::MakeLayerMover::set_moving_lattice(), protocols::simple_moves::bin_transitions::PerturbByBins::set_must_switch_bins(), protocols::generalized_kinematic_closure::perturber::GeneralizedKICperturber::set_must_switch_bins(), protocols::helical_bundle::parameters::BundleParametersSet::set_n_helices(), core::scoring::bin_transitions::BinTransitionData::set_n_mainchain_torsions_i(), core::scoring::bin_transitions::BinTransitionData::set_n_mainchain_torsions_iplus1(), protocols::helical_bundle::BackboneGridSampler::set_nstruct_mode(), protocols::helical_bundle::BundleGridSampler::set_nstruct_mode(), protocols::helical_bundle::BackboneGridSampler::set_nstruct_repeats(), protocols::helical_bundle::BundleGridSampler::set_nstruct_repeats(), protocols::helical_bundle::parameters::BundleParameters::set_omega0(), protocols::helical_bundle::parameters::BundleParameters::set_omega1(), protocols::protein_interface_design::filters::HbondsToResidueFilter::set_partners(), protocols::helical_bundle::BackboneGridSampler::set_pdb_output(), protocols::helical_bundle::BundleGridSampler::set_pdb_output(), protocols::noesy_assign::CrossPeak::set_peak_id(), protocols::helical_bundle::PerturbBundleOptions::set_perturbable(), protocols::helical_bundle::PerturbBundleOptions::set_perturbation_magnitude(), protocols::generalized_kinematic_closure::GeneralizedKIC::set_perturber_iterations(), protocols::generalized_kinematic_closure::GeneralizedKIC::set_perturber_must_switch_bins(), protocols::simple_moves::MutateResidue::set_preserve_atom_coords(), protocols::helical_bundle::parameters::BundleParameters::set_r0(), protocols::generalized_kinematic_closure::filter::GeneralizedKICfilter::set_rama_cutoff_energy(), protocols::cryst::MakeLatticeMover::set_refinable_lattice(), protocols::helical_bundle::parameters::BundleParameters::set_repeating_unit_offset(), protocols::helical_bundle::BundleReporterFilter::set_report_sequence(), protocols::helical_bundle::BundleGridSampler::set_reset_mode(), protocols::helical_bundle::parameters::BundleParameters::set_residues_per_repeat(), protocols::helical_bundle::BackboneGridSampler::set_residues_per_repeat(), protocols::generalized_kinematic_closure::filter::GeneralizedKICfilter::set_resnum(), protocols::protein_interface_design::filters::HbondsToResidueFilter::set_resnum(), core::select::util::SelectResiduesByLayer::set_rsd_neighbor_denominator(), protocols::stepwise::sampler::rigid_body::RigidBodyStepWiseSamplerValueRange::set_sampler_values(), protocols::helical_bundle::PerturbBundleOptions::set_samples(), protocols::helical_bundle::BundleReporterFilter::set_score_type_threshold(), protocols::helical_bundle::BackboneGridSampler::set_selection_low(), protocols::helical_bundle::BundleGridSampler::set_selection_low(), protocols::jd2::MPIWorkPoolJobDistributor::set_sequential_distribution(), protocols::protein_interface_design::filters::HbondsToResidueFilter::set_sidechain(), core::scoring::methods::ProClosureEnergy::set_skip_ring_closure(), protocols::jd2::MPIWorkPoolJobDistributor::set_starter_for_sequential_distribution(), core::scoring::dna::DNA_BasePotential::set_stiffness(), core::scoring::packing::PoseBalls::set_surf(), protocols::cryst::DockLatticeMover::set_temp(), core::io::ResidueInformation::set_temp(), protocols::canonical_sampling::BiasEnergy::set_temperature(), protocols::filters::CombinedFilter::set_threshold(), protocols::helical_bundle::PerturbBundleOptions::set_upper_value(), protocols::helical_bundle::PerturbBundleOptions::set_use_defaults(), protocols::helical_bundle::PerturbBundle::set_use_degrees(), protocols::helical_bundle::MakeBundle::set_use_degrees(), protocols::flxbb::LayerDesignOperation::set_use_symmetry(), protocols::helical_bundle::BundleReporterFilter::set_use_threeletter(), core::scoring::methods::GoapRsdType::set_using(), protocols::noesy_assign::CrossPeak::set_volume(), protocols::helical_bundle::parameters::BundleParameters::set_z0_offset(), protocols::helical_bundle::parameters::BundleParameters::set_z1(), protocols::helical_bundle::parameters::BundleParameters::set_z1_offset(), protocols::electron_density::DockIntoDensityMover::setCenterOnMiddleCA(), core::scoring::EMapVector::show_if_nonzero_weight(), core::scoring::EMapVector::show_nonzero(), core::scoring::EMapVector::show_weighted(), protocols::simple_moves::symmetry::SetupForSymmetryMover::slide_into_contact(), protocols::match::Matcher::test_upstream_only_hit_incompatibility(), protocols::optimize_weights::IterativeOptEDriver::test_weight_sensitivity(), protocols::simple_filters::RelativePoseFilter::thread_seq(), protocols::loops::Loops::transfer_to_residue_vector(), core::scoring::hbonds::HBondOptions::use_hb_env_dep_new(), protocols::noesy_assign::PeakFileFormat_xpk::write_assignment(), protocols::noesy_assign::PeakFileFormat_Sparky::write_assignment(), protocols::noesy_assign::PeakFileFormat::write_assignment(), protocols::noesy_assign::PeakFileFormat::write_assignment_stats(), protocols::noesy_assign::PeakFileFormat::write_assignments(), protocols::noesy_assign::PeakFileFormat::write_resonances(), core::fragment::picking_old::vall::VallResidue::x(), protocols::frag_picker::VallResidue::x(), core::fragment::picking_old::vall::VallResidue::y(), protocols::frag_picker::VallResidue::y(), core::fragment::picking_old::vall::VallResidue::z(), and protocols::frag_picker::VallResidue::z().
std::vector< numeric::xyzVector<core::Real> > protocols::hybridization::xa |
int protocols::hybridization::xlen |
std::vector< int > protocols::hybridization::xresno |
std::vector< numeric::xyzVector <core::Real> > protocols::hybridization::xt |
std::vector< numeric::xyzVector <core::Real> > protocols::hybridization::xtm |
std::vector< numeric::xyzVector<core::Real> > protocols::hybridization::ya |
int protocols::hybridization::ylen |
std::vector< int > protocols::hybridization::yresno |
std::vector< numeric::xyzVector <core::Real> > protocols::hybridization::ytm |