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protocols::noesy_assign::FloatingResonance Class Reference

#include <FloatingResonance.hh>

Inheritance diagram for protocols::noesy_assign::FloatingResonance:
Inheritance graph
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Public Types

typedef std::set< core::SizeFloatList
 
- 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
 

Public Member Functions

 FloatingResonance ()
 
 FloatingResonance (Resonance const &res, FloatList const &, ResonanceList *)
 
 ~FloatingResonance () override
 
ResonanceOP clone () override
 
core::Real pmatch (core::Real peakfreq, core::Real error, FoldResonance const &folder) const override
 
void write_to_stream (std::ostream &os) const override
 output More...
 
void write_to_stream (std::ostream &, core::chemical::AA aa) const override
 
core::Size ambiguity () const override
 
core::Size float_label (core::Size ifloat) const override
 
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 override
 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 () override
 
core::Size label () const
 ResonanceID. More...
 
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
 
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
 

Private Member Functions

void _write_partner_ids (std::ostream &os) const
 
bool is_representative_resonance () const
 

Private Attributes

FloatList partner_ids_
 
ResonanceList const * res_list_
 
bool is_representative_resonance_
 

Detailed Description

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

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::noesy_assign::FloatingResonance::FloatingResonance ( )
default
protocols::noesy_assign::FloatingResonance::FloatingResonance ( Resonance const &  res,
FloatList const &  partner,
ResonanceList reslist 
)
protocols::noesy_assign::FloatingResonance::~FloatingResonance ( )
overridedefault

Member Function Documentation

void protocols::noesy_assign::FloatingResonance::_write_partner_ids ( std::ostream &  os) const
private

References partner_ids_.

Referenced by write_to_stream().

core::Size protocols::noesy_assign::FloatingResonance::ambiguity ( ) const
inlineoverridevirtual

Reimplemented from protocols::noesy_assign::Resonance.

References partner_ids_.

ResonanceOP protocols::noesy_assign::FloatingResonance::clone ( )
inlineoverridevirtual
core::Size protocols::noesy_assign::FloatingResonance::float_label ( core::Size  ifloat) const
overridevirtual

Reimplemented from protocols::noesy_assign::Resonance.

References partner_ids_, and protocols::noesy_assign::tr().

Referenced by match2D().

bool protocols::noesy_assign::FloatingResonance::is_representative_resonance ( ) const
inlineprivate
bool protocols::noesy_assign::FloatingResonance::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
overridevirtual
core::Real protocols::noesy_assign::FloatingResonance::pmatch ( core::Real  peakfreq,
core::Real  error,
FoldResonance const &  folder 
) const
overridevirtual
void protocols::noesy_assign::FloatingResonance::write_to_stream ( std::ostream &  os) const
overridevirtual
void protocols::noesy_assign::FloatingResonance::write_to_stream ( std::ostream &  os,
core::chemical::AA  aa 
) const
overridevirtual

Member Data Documentation

bool protocols::noesy_assign::FloatingResonance::is_representative_resonance_
private
FloatList protocols::noesy_assign::FloatingResonance::partner_ids_
private
ResonanceList const* protocols::noesy_assign::FloatingResonance::res_list_
private

Referenced by match2D().


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