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Rosetta 3.5
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Classes | |
| class | CovalentCompliance |
| class | CrossPeak |
| class | CrossPeak3D |
| class | CrossPeak4D |
| class | CrossPeakInfo |
| shared information about CrossPeak (one for each proton dimension) More... | |
| class | CrossPeakList |
| class | NoesyModule |
| class | DistanceScoreMover |
| maintains a list of constraints_ (each PeakAssignment yields one) and peak_constraints_ ( each cross peak with multiple assignments creates one AmbiguousNMRConstraint ). the DistanceMover (prepare scoring and apply directly interacts with the Dk term in CrossPeak (set_decoy_compatibility) More... | |
| class | EXCN_NoesyAssign |
| class | EXCN_UnknownAtomname |
| class | EXCN_UnknownResonance |
| class | EXCN_AssignmentNotFound |
| class | EXCN_FileFormat |
| class | FloatingResonance |
| class | FoldResonance |
| class | FragsToAtomDist |
| class | MethylNames |
| class | MethylNameLibrary |
| class | PeakAssignment |
| fast access to assignments that are stored in CrossPeak – similar to FragID More... | |
| class | PeakAssignmentParameters |
| class | PeakAssignmentResidueMap |
| fast access to assignments by residue number More... | |
| class | PeakCalibrator |
| class | PeakCalibratorMap |
| class | PeakFileFormat_Base |
| class | PeakFileFormat |
| class | PeakFileFormat_xeasy |
| class | PeakFileFormat_Sparky |
| class | PeakFileFormat_xpk |
| class | Resonance |
| class | ResonanceList |
| class | StructureDependentPeakCalibrator |
| class | StructureIndependentPeakCalibrator |
Enumerations | |
| enum | CALIBRATION_ATOM_TYPE { BACKBONE = 1, BETA_NON_METHYL, METHYL, SIDECHAIN, MAX_TYPE } |
Functions | |
| bool | fall_back (core::id::NamedAtomID const &_atom1, core::id::NamedAtomID const &_atom2) |
| core::Real | round (core::Real d, core::Size digits) |
| Real | sigmoid (Real x, Real tau, Real m, int sign=1) |
| std::ostream & | operator<< (std::ostream &os, CrossPeak const &peak) |
| std::ostream & | operator<< (std::ostream &os, CrossPeakInfo const &cpi) |
| void | open_stream (utility::io::ozstream &os, std::string const &prefix, std::string const &peak_filename) |
| std::ostream & | operator<< (std::ostream &os, FragsToAtomDist::DistanceRecord const &dr) |
| std::istream & | operator>> (std::istream &is, FragsToAtomDist::DistanceRecord &dr) |
| void | initialize_group_list (GroupList &grp_list, core::pose::Pose const &pose) |
| void | store_distmap_with_namedatoms (FragsToAtomDist::NamedDistanceMap &named_distmap, DistanceMap const &distmap, GroupList const &proton_groups) |
| void | store_distance_snapshot (DistanceMap &distmap, core::pose::Pose const &short_pose, Size start, Size short_size, GroupList const &grps) |
| std::istream & | operator>> (std::istream &, FragsToAtomDist::DistanceRecord const &) |
| std::ostream & | operator<< (std::ostream &os, PeakAssignment const &pa) |
| void | retrieve_assignment (PeakAssignments const &list, Size resonance_id1, Size resonance_id2, PeakAssignments &intra_res_NOEs) |
| Real | sum_IntraNOE (PeakAssignments const &list, id::NamedAtomID const &atom1, id::NamedAtomID const &atom2) |
| Real | sum_peak_volumes (PeakAssignments const &list, core::Size i, core::Size j) |
| Size const | TOL_H_INDIRECT (1) |
| Size const | TOL_H_DIRECT (2) |
| Size const | TOL_LABEL (3) |
| void | process_last_resonances (std::deque< ResonanceOP > &last_resonances, bool drain=false) |
| bool | covalent_compliance (core::id::NamedAtomID const &atom1, core::id::NamedAtomID const &atom2) |
Variables | |
| PeakAssignment const | BOGUS_ASSIGNMENT (NULL, 0, 0) |
| typedef utility::vector1< std::pair< std::string, SizeList> > protocols::noesy_assign::AtomGrps |
Definition at line 84 of file FragsToAtomDist.cc.
| typedef std::bitset< MAX_TYPE > protocols::noesy_assign::CalibrationTypeCumulator |
Definition at line 45 of file PeakCalibrator.fwd.hh.
Definition at line 34 of file CrossPeak.fwd.hh.
| typedef utility::pointer::access_ptr< CrossPeak const > protocols::noesy_assign::CrossPeakCAP |
Definition at line 35 of file CrossPeak.fwd.hh.
| typedef utility::pointer::owning_ptr< CrossPeak const > protocols::noesy_assign::CrossPeakCOP |
Definition at line 32 of file CrossPeak.fwd.hh.
Definition at line 34 of file CrossPeakInfo.fwd.hh.
| typedef utility::pointer::access_ptr< CrossPeakInfo const > protocols::noesy_assign::CrossPeakInfoCAP |
Definition at line 35 of file CrossPeakInfo.fwd.hh.
| typedef utility::pointer::owning_ptr< CrossPeakInfo const > protocols::noesy_assign::CrossPeakInfoCOP |
Definition at line 32 of file CrossPeakInfo.fwd.hh.
Definition at line 28 of file CrossPeakInfo.fwd.hh.
Definition at line 34 of file CrossPeakList.fwd.hh.
| typedef utility::pointer::access_ptr< CrossPeakList const > protocols::noesy_assign::CrossPeakListCAP |
Definition at line 35 of file CrossPeakList.fwd.hh.
| typedef utility::pointer::owning_ptr< CrossPeakList const > protocols::noesy_assign::CrossPeakListCOP |
Definition at line 32 of file CrossPeakList.fwd.hh.
Definition at line 28 of file CrossPeakList.fwd.hh.
Definition at line 28 of file CrossPeak.fwd.hh.
| typedef std::map< core::id::AtomID, InnerMap > protocols::noesy_assign::DistanceMap |
Definition at line 87 of file FragsToAtomDist.cc.
| typedef utility::pointer::access_ptr< DistanceScoreMover > protocols::noesy_assign::DistanceScoreMoverAP |
Definition at line 34 of file DistanceScoreMover.fwd.hh.
| typedef utility::pointer::access_ptr< DistanceScoreMover const > protocols::noesy_assign::DistanceScoreMoverCAP |
Definition at line 35 of file DistanceScoreMover.fwd.hh.
| typedef utility::pointer::owning_ptr< DistanceScoreMover const > protocols::noesy_assign::DistanceScoreMoverCOP |
Definition at line 32 of file DistanceScoreMover.fwd.hh.
| typedef utility::pointer::owning_ptr< DistanceScoreMover > protocols::noesy_assign::DistanceScoreMoverOP |
Definition at line 28 of file DistanceScoreMover.fwd.hh.
| typedef utility::pointer::access_ptr< FloatingResonance > protocols::noesy_assign::FloatingResonanceAP |
Definition at line 34 of file FloatingResonance.fwd.hh.
| typedef utility::pointer::access_ptr< FloatingResonance const > protocols::noesy_assign::FloatingResonanceCAP |
Definition at line 35 of file FloatingResonance.fwd.hh.
| typedef utility::pointer::owning_ptr< FloatingResonance const > protocols::noesy_assign::FloatingResonanceCOP |
Definition at line 32 of file FloatingResonance.fwd.hh.
| typedef utility::pointer::owning_ptr< FloatingResonance > protocols::noesy_assign::FloatingResonanceOP |
Definition at line 28 of file FloatingResonance.fwd.hh.
Definition at line 35 of file FragsToAtomDist.fwd.hh.
| typedef utility::pointer::access_ptr< FragsToAtomDist const > protocols::noesy_assign::FragsToAtomDistCAP |
Definition at line 36 of file FragsToAtomDist.fwd.hh.
| typedef utility::pointer::owning_ptr< FragsToAtomDist const > protocols::noesy_assign::FragsToAtomDistCOP |
Definition at line 33 of file FragsToAtomDist.fwd.hh.
Definition at line 29 of file FragsToAtomDist.fwd.hh.
Definition at line 85 of file FragsToAtomDist.cc.
| typedef std::map< core::id::AtomID, FragsToAtomDist::DistanceRecord > protocols::noesy_assign::InnerMap |
Definition at line 86 of file FragsToAtomDist.cc.
Definition at line 34 of file NoesyModule.fwd.hh.
Definition at line 35 of file NoesyModule.fwd.hh.
Definition at line 32 of file NoesyModule.fwd.hh.
Definition at line 28 of file NoesyModule.fwd.hh.
Definition at line 34 of file Assignment.fwd.hh.
| typedef utility::pointer::access_ptr< PeakAssignment const > protocols::noesy_assign::PeakAssignmentCAP |
Definition at line 35 of file Assignment.fwd.hh.
| typedef utility::pointer::owning_ptr< PeakAssignment const > protocols::noesy_assign::PeakAssignmentCOP |
Definition at line 32 of file Assignment.fwd.hh.
Definition at line 28 of file Assignment.fwd.hh.
| typedef utility::pointer::access_ptr< PeakAssignmentResidueMap > protocols::noesy_assign::PeakAssignmentResidueMapAP |
Definition at line 34 of file PeakAssignmentResidueMap.fwd.hh.
| typedef utility::pointer::access_ptr< PeakAssignmentResidueMap const > protocols::noesy_assign::PeakAssignmentResidueMapCAP |
Definition at line 35 of file PeakAssignmentResidueMap.fwd.hh.
| typedef utility::pointer::owning_ptr< PeakAssignmentResidueMap const > protocols::noesy_assign::PeakAssignmentResidueMapCOP |
Definition at line 32 of file PeakAssignmentResidueMap.fwd.hh.
| typedef utility::pointer::owning_ptr< PeakAssignmentResidueMap > protocols::noesy_assign::PeakAssignmentResidueMapOP |
Definition at line 28 of file PeakAssignmentResidueMap.fwd.hh.
Definition at line 258 of file PeakAssignmentResidueMap.cc.
Definition at line 51 of file PeakCalibrator.fwd.hh.
| typedef utility::pointer::access_ptr< PeakCalibrator const > protocols::noesy_assign::PeakCalibratorCAP |
Definition at line 52 of file PeakCalibrator.fwd.hh.
| typedef utility::pointer::owning_ptr< PeakCalibrator const > protocols::noesy_assign::PeakCalibratorCOP |
Definition at line 49 of file PeakCalibrator.fwd.hh.
Definition at line 48 of file PeakCalibrator.fwd.hh.
| typedef utility::pointer::owning_ptr< PeakFileFormat const > protocols::noesy_assign::PeakFileFormatCOP |
Definition at line 32 of file PeakFileFormat.fwd.hh.
Definition at line 28 of file PeakFileFormat.fwd.hh.
Definition at line 34 of file Resonance.fwd.hh.
| typedef utility::pointer::access_ptr< Resonance const > protocols::noesy_assign::ResonanceCAP |
Definition at line 35 of file Resonance.fwd.hh.
| typedef utility::pointer::owning_ptr< Resonance const > protocols::noesy_assign::ResonanceCOP |
Definition at line 32 of file Resonance.fwd.hh.
Definition at line 34 of file ResonanceList.fwd.hh.
| typedef utility::pointer::access_ptr< ResonanceList const > protocols::noesy_assign::ResonanceListCAP |
Definition at line 35 of file ResonanceList.fwd.hh.
| typedef utility::pointer::owning_ptr< ResonanceList const > protocols::noesy_assign::ResonanceListCOP |
Definition at line 32 of file ResonanceList.fwd.hh.
Definition at line 28 of file ResonanceList.fwd.hh.
Definition at line 28 of file Resonance.fwd.hh.
Definition at line 83 of file FragsToAtomDist.cc.
| Enumerator | |
|---|---|
| BACKBONE | |
| BETA_NON_METHYL | |
| METHYL | |
| SIDECHAIN | |
| MAX_TYPE | |
Definition at line 31 of file PeakCalibrator.fwd.hh.
| bool protocols::noesy_assign::covalent_compliance | ( | core::id::NamedAtomID const & | atom1, |
| core::id::NamedAtomID const & | atom2 | ||
| ) |
Definition at line 66 of file util.cc.
References protocols::noesy_assign::CovalentCompliance::get_instance(), and protocols::noesy_assign::CovalentCompliance::is_compliant().
Referenced by protocols::noesy_assign::PeakAssignmentResidueMap::compute_Nk(), protocols::noesy_assign::PeakAssignmentResidueMap::network_analysis2(), and protocols::noesy_assign::PeakAssignment::update_upperdistance_score().
| bool protocols::noesy_assign::fall_back | ( | core::id::NamedAtomID const & | _atom1, |
| core::id::NamedAtomID const & | _atom2 | ||
| ) |
Definition at line 27 of file CovalentCompliance.cc.
References core::id::NamedAtomID::atom(), and core::id::NamedAtomID::rsd().
Referenced by protocols::noesy_assign::CovalentCompliance::distance(), and protocols::noesy_assign::CovalentCompliance::is_compliant().
| void protocols::noesy_assign::initialize_group_list | ( | GroupList & | grp_list, |
| core::pose::Pose const & | pose | ||
| ) |
Definition at line 145 of file FragsToAtomDist.cc.
References core::pose::Pose::residue_type(), core::pose::Pose::total_residue(), and tr().
Referenced by protocols::noesy_assign::FragsToAtomDist::compute_average_distances().
| void protocols::noesy_assign::open_stream | ( | utility::io::ozstream & | os, |
| std::string const & | prefix, | ||
| std::string const & | peak_filename | ||
| ) |
Definition at line 155 of file CrossPeakList.cc.
References protocols::abinitio::filename().
Referenced by protocols::noesy_assign::CrossPeakList::write_peak_files().
| std::ostream & protocols::noesy_assign::operator<< | ( | std::ostream & | os, |
| CrossPeakInfo const & | cpi | ||
| ) |
Definition at line 87 of file CrossPeakInfo.cc.
References protocols::noesy_assign::CrossPeakInfo::show().
| std::ostream & protocols::noesy_assign::operator<< | ( | std::ostream & | os, |
| FragsToAtomDist::DistanceRecord const & | dr | ||
| ) |
Definition at line 109 of file FragsToAtomDist.cc.
References protocols::noesy_assign::FragsToAtomDist::DistanceRecord::average_dist(), protocols::noesy_assign::FragsToAtomDist::DistanceRecord::average_dist6(), protocols::noesy_assign::FragsToAtomDist::DistanceRecord::min_dist(), and protocols::noesy_assign::FragsToAtomDist::DistanceRecord::popular_bin().
| std::ostream & protocols::noesy_assign::operator<< | ( | std::ostream & | os, |
| PeakAssignment const & | pa | ||
| ) |
Definition at line 216 of file PeakAssignment.cc.
References protocols::noesy_assign::PeakAssignment::show().
|
inline |
Definition at line 340 of file CrossPeak.hh.
References protocols::noesy_assign::CrossPeak::print_peak_info().
| std::istream& protocols::noesy_assign::operator>> | ( | std::istream & | is, |
| FragsToAtomDist::DistanceRecord & | dr | ||
| ) |
Definition at line 115 of file FragsToAtomDist.cc.
| std::istream& protocols::noesy_assign::operator>> | ( | std::istream & | , |
| FragsToAtomDist::DistanceRecord const & | |||
| ) |
| void protocols::noesy_assign::process_last_resonances | ( | std::deque< ResonanceOP > & | last_resonances, |
| bool | drain = false |
||
| ) |
Definition at line 95 of file ResonanceList.cc.
Referenced by protocols::noesy_assign::ResonanceList::read_from_stream().
| void protocols::noesy_assign::retrieve_assignment | ( | PeakAssignments const & | list, |
| Size | resonance_id1, | ||
| Size | resonance_id2, | ||
| PeakAssignments & | intra_res_NOEs | ||
| ) |
Definition at line 259 of file PeakAssignmentResidueMap.cc.
| core::Real protocols::noesy_assign::round | ( | core::Real | d, |
| core::Size | digits | ||
| ) |
Definition at line 176 of file CrossPeak.cc.
Referenced by protocols::loophash::Mover_LoopHashRefine::apply(), protocols::swa::rna::StepWiseRNA_Minimizer::apply(), protocols::loophash::LoopHashLibrary::apply(), protocols::loophash::MPI_LoopHashRefine_Master::check_library_expiry_dates(), protocols::noesy_assign::CrossPeak::create_fa_and_cen_constraint(), protocols::loophash::MPI_LoopHashRefine_Master::create_loophash_WUs(), core::scoring::orbitals::OrbitalsStatistics::increment_histogram_bin(), protocols::fldsgn::potentials::AACompositionEnergy::residue_energy(), and protocols::dna::DnaInterfacePacker::reversion_scan().
Definition at line 308 of file CrossPeak.cc.
Referenced by core::scoring::SmoothEnvPairPotential::evaluate_pair_and_cenpack_deriv(), and protocols::noesy_assign::CrossPeak::probability().
| void protocols::noesy_assign::store_distance_snapshot | ( | DistanceMap & | distmap, |
| core::pose::Pose const & | short_pose, | ||
| Size | start, | ||
| Size | short_size, | ||
| GroupList const & | grps | ||
| ) |
Definition at line 333 of file FragsToAtomDist.cc.
References core::pose::Pose::xyz().
Referenced by protocols::noesy_assign::FragsToAtomDist::compute_average_distances().
| void protocols::noesy_assign::store_distmap_with_namedatoms | ( | FragsToAtomDist::NamedDistanceMap & | named_distmap, |
| DistanceMap const & | distmap, | ||
| GroupList const & | proton_groups | ||
| ) |
Definition at line 313 of file FragsToAtomDist.cc.
References core::id::AtomID::atomno(), and core::id::AtomID::rsd().
Referenced by protocols::noesy_assign::FragsToAtomDist::compute_average_distances().
| Real protocols::noesy_assign::sum_IntraNOE | ( | PeakAssignments const & | list, |
| id::NamedAtomID const & | atom1, | ||
| id::NamedAtomID const & | atom2 | ||
| ) |
Definition at line 269 of file PeakAssignmentResidueMap.cc.
References core::id::NamedAtomID::atom().
Referenced by protocols::noesy_assign::PeakAssignmentResidueMap::compute_Nk().
| Real protocols::noesy_assign::sum_peak_volumes | ( | PeakAssignments const & | list, |
| core::Size | i, | ||
| core::Size | j | ||
| ) |
Definition at line 379 of file PeakAssignmentResidueMap.cc.
Referenced by protocols::noesy_assign::PeakAssignmentResidueMap::network_analysis2().
| Size const protocols::noesy_assign::TOL_H_DIRECT | ( | 2 | ) |
Referenced by protocols::noesy_assign::PeakFileFormat::read_header().
| Size const protocols::noesy_assign::TOL_H_INDIRECT | ( | 1 | ) |
Referenced by protocols::noesy_assign::PeakFileFormat::read_header().
| Size const protocols::noesy_assign::TOL_LABEL | ( | 3 | ) |
Referenced by protocols::noesy_assign::PeakFileFormat::read_header().
| PeakAssignment const protocols::noesy_assign::BOGUS_ASSIGNMENT |
Definition at line 202 of file PeakAssignment.hh.
Referenced by protocols::noesy_assign::PeakAssignmentResidueMap::assignments().
1.8.4