Rosetta Protocols  2014.35
Public Member Functions | Private Types | List of all members
protocols::noesy_assign::LabelResonance Class Reference

#include <LabelResonance.hh>

Public Member Functions

 LabelResonance ()
 
 LabelResonance (core::Size label, core::Real freq, core::Real error, core::id::NamedAtomID const &id, core::chemical::AA, core::Real intensity)
 
 ~LabelResonance ()
 
virtual ResonanceOP clone ()
 
virtual bool match2D (core::Real proton_freq, core::Real proton_error, FoldResonance const &proton_folder, core::Real label_freq, core::Real label_error, FoldResonance const &label_folder, ResonancePairs &matches) const
 match the proton and corresponding label atom at same time More...
 
- Public Member Functions inherited from protocols::noesy_assign::Resonance
 Resonance ()
 
 Resonance (core::Size label, core::Real freq, core::Real error, core::id::NamedAtomID const &id, core::chemical::AA, core::Real intensity=1.0)
 
 ~Resonance ()
 
virtual void write_to_stream (std::ostream &) const
 output More...
 
virtual void write_to_stream (std::ostream &, core::chemical::AA aa) const
 
virtual core::Size ambiguity () const
 
core::Size label () const
 ResonanceID. More...
 
virtual core::Size float_label (core::Size) const
 
core::id::NamedAtomID const & atom () const
 Atom. More...
 
core::Size resid () const
 
std::string const & name () const
 
bool is_proton () const
 
core::Real freq () const
 resonance frequency (chemical shift) More...
 
core::Real error () const
 
core::Real tolerance () const
 
bool match (core::Real freq, core::Real error, FoldResonance const &folder) const
 Resonance matches the given cross-peaks frequency. More...
 
void add_connected_resonance (ResonanceAP ptr)
 
void clear_connected_resonances ()
 
bool has_connected_resonances () const
 
Resonance const & first_connected_resonance () const
 
ResonanceIDs const & connected_resonance_ids () const
 
ResonanceAPs const & connected_resonances () const
 
virtual core::Real pmatch (core::Real freq, core::Real error, FoldResonance const &folder) const
 
void combine (std::deque< ResonanceOP > &last_resonances, bool drain)
 
core::chemical::AA aa () const
 
core::Real intensity () const
 in ILV-labelled proteins, the both LV methyls are labelled randomly with 50% probability, whereas I delta methyls are labelled 100% More...
 
void set_intensity (core::Real setting)
 
CALIBRATION_ATOM_TYPE calibration_atom_type () const
 classification for calibration... e.g., Backbone, sidechain, etc.. More...
 
core::Real _pmatch (core::Real freq, core::Real error, FoldResonance const &folder) const
 

Private Types

typedef Resonance Parent
 

Additional Inherited Members

- Public Types inherited from protocols::noesy_assign::Resonance
typedef utility::vector1
< core::Size
ResonanceIDs
 
typedef std::pair< core::Size,
core::Size
ResonancePair
 
typedef utility::vector1
< ResonancePair
ResonancePairs
 
typedef utility::vector1
< ResonanceAP
ResonanceAPs
 

Detailed Description

LabelResonance combines resonanceID (label), chemical shift (freq), tolerance (error), and the assigned atom (atom, name, resid) (provided accessor methods of "LabelResonance": label, atom, resid, name, freq, error, tolerance, calibration_atom_type )

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::noesy_assign::LabelResonance::LabelResonance ( )

Referenced by clone().

protocols::noesy_assign::LabelResonance::LabelResonance ( core::Size  label,
core::Real  freq,
core::Real  error,
core::id::NamedAtomID const &  id,
core::chemical::AA  aa,
core::Real  intensity 
)
protocols::noesy_assign::LabelResonance::~LabelResonance ( )

Member Function Documentation

virtual ResonanceOP protocols::noesy_assign::LabelResonance::clone ( )
inlinevirtual
bool protocols::noesy_assign::LabelResonance::match2D ( core::Real  proton_freq,
core::Real  proton_error,
FoldResonance const &  proton_folder,
core::Real  label_freq,
core::Real  label_error,
FoldResonance const &  label_folder,
ResonancePairs matches 
) const
virtual

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