Rosetta 3.4
Public Types | Public Member Functions
protocols::noesy_assign::PeakAssignment Class Reference

fast access to assignments that are stored in CrossPeak -- similar to FragID More...

#include <PeakAssignment.hh>

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List of all members.

Public Types

typedef
core::scoring::constraints::AmbiguousNMRDistanceConstraintOP 
NmrConstraintOP
typedef
core::scoring::constraints::AmbiguousNMRDistanceConstraint 
NmrConstraint

Public Member Functions

 PeakAssignment (CrossPeakAP const &, core::Size assign_spin1, core::Size assign_spin2)
core::Size spin_id (core::Size select) const
core::Size resonance_id (core::Size select) const
 return resonance_id, i.e., pointer into Resonance list that will resolve in assigned atom
core::Size label_resonance_id (core::Size select) const
 return resonance_id, i.e., pointer into Resonance list that will resolve in assigned atom
core::id::NamedAtomID const & atom (core::Size iatom) const
 returns atom 1 or 2 of the assigned cross-peak. --- might throw Exception if atom not found in ResonanceList
core::id::NamedAtomID const & label_atom (core::Size iatom) const
CALIBRATION_ATOM_TYPE calibration_atom_type (core::Size iatom) const
NmrConstraintOP create_constraint (core::pose::Pose const &pose, core::scoring::constraints::FuncOP=NULL) const
core::Size resid (core::Size iatom) const
 returns residue number of a1 or a2 of the assigned cross-peak, --- might throw Exception if atom not found
bool operator== (PeakAssignment const &other) const
bool is_symmetric_partner_of (PeakAssignment const &other) const
ResonanceList const & resonances () const
CrossPeakcrosspeak ()
CrossPeak const & crosspeak () const
void set_symmetry (bool setting=true)
void set_network_anchoring (core::Real setting, core::Real reswise_setting)
core::Real network_anchoring () const
core::Real network_anchoring_per_residue () const
core::Real decoy_compatibility () const
void set_decoy_compatibility (core::Real setting)
void update_chemshiftscore_from_peak ()
void update_upperdistance_score ()
core::Real peak_volume () const
 this is not normalized
core::Real normalized_peak_volume () const
 only correct if peak_volumes have been update in CrossPeaks.
void dump_weights (std::ostream &os) const

Detailed Description

fast access to assignments that are stored in CrossPeak -- similar to FragID


Member Typedef Documentation


Constructor & Destructor Documentation

protocols::noesy_assign::PeakAssignment::PeakAssignment ( CrossPeakAP const &  cp,
core::Size  assign_spin1,
core::Size  assign_spin2 
)

Member Function Documentation

core::id::NamedAtomID const& protocols::noesy_assign::PeakAssignment::atom ( core::Size  iatom) const [inline]
CALIBRATION_ATOM_TYPE protocols::noesy_assign::PeakAssignment::calibration_atom_type ( core::Size  iatom) const [inline]

References resonance_id(), and resonances().

PeakAssignment::NmrConstraintOP protocols::noesy_assign::PeakAssignment::create_constraint ( core::pose::Pose const &  pose,
core::scoring::constraints::FuncOP  func = NULL 
) const
CrossPeak& protocols::noesy_assign::PeakAssignment::crosspeak ( ) [inline]
CrossPeak const& protocols::noesy_assign::PeakAssignment::crosspeak ( ) const [inline]
core::Real protocols::noesy_assign::PeakAssignment::decoy_compatibility ( ) const [inline]
void protocols::noesy_assign::PeakAssignment::dump_weights ( std::ostream &  os) const
bool protocols::noesy_assign::PeakAssignment::is_symmetric_partner_of ( PeakAssignment const &  other) const [inline]

References resonance_id().

core::id::NamedAtomID const& protocols::noesy_assign::PeakAssignment::label_atom ( core::Size  iatom) const [inline]
core::Size protocols::noesy_assign::PeakAssignment::label_resonance_id ( core::Size  select) const
core::Real protocols::noesy_assign::PeakAssignment::network_anchoring ( ) const [inline]
core::Real protocols::noesy_assign::PeakAssignment::network_anchoring_per_residue ( ) const [inline]
Real protocols::noesy_assign::PeakAssignment::normalized_peak_volume ( ) const

only correct if peak_volumes have been update in CrossPeaks.

References peak_volume().

Referenced by create_constraint(), and protocols::noesy_assign::PeakFileFormat::write_assignment_stats().

bool protocols::noesy_assign::PeakAssignment::operator== ( PeakAssignment const &  other) const [inline]

References spin_id().

Real protocols::noesy_assign::PeakAssignment::peak_volume ( ) const
core::Size protocols::noesy_assign::PeakAssignment::resid ( core::Size  iatom) const [inline]

returns residue number of a1 or a2 of the assigned cross-peak, --- might throw Exception if atom not found

References resonance_id(), and resonances().

Referenced by protocols::noesy_assign::PeakAssignmentResidueMap::check_for_symmetric_peaks(), and protocols::noesy_assign::PeakAssignmentResidueMap::remove().

core::Size protocols::noesy_assign::PeakAssignment::resonance_id ( core::Size  select) const [inline]
ResonanceList const & protocols::noesy_assign::PeakAssignment::resonances ( ) const
void protocols::noesy_assign::PeakAssignment::set_decoy_compatibility ( core::Real  setting) [inline]
void protocols::noesy_assign::PeakAssignment::set_network_anchoring ( core::Real  setting,
core::Real  reswise_setting 
) [inline]
void protocols::noesy_assign::PeakAssignment::set_symmetry ( bool  setting = true) [inline]
core::Size protocols::noesy_assign::PeakAssignment::spin_id ( core::Size  select) const [inline]
void protocols::noesy_assign::PeakAssignment::update_chemshiftscore_from_peak ( )
void protocols::noesy_assign::PeakAssignment::update_upperdistance_score ( )

The documentation for this class was generated from the following files:
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