#include <FloatingResonance.hh>

Public Types
typedef std::set< core::Size >	FloatList

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 ()

virtual ResonanceOP	clone ()

virtual core::Real	pmatch (core::Real peakfreq, core::Real error, FoldResonance const &folder) const

virtual void	write_to_stream (std::ostream &os) const
	output More...

virtual void	write_to_stream (std::ostream &, core::chemical::AA aa) const

virtual core::Size	ambiguity () const

virtual core::Size	float_label (core::Size ifloat) const

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 ()

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

typedef std::set< core::Size > protocols::noesy_assign::FloatingResonance::FloatList

typedef Resonance protocols::noesy_assign::FloatingResonance::Parent

private

Constructor & Destructor Documentation

protocols::noesy_assign::FloatingResonance::FloatingResonance ( )

Referenced by clone().

protocols::noesy_assign::FloatingResonance::FloatingResonance	(	Resonance const &	res,
		FloatList const &	partner,
		ResonanceList *	reslist
	)

References is_representative_resonance_, and protocols::noesy_assign::Resonance::label().

protocols::noesy_assign::FloatingResonance::~FloatingResonance ( )

Member Function Documentation

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

private

References partner_ids_.

Referenced by write_to_stream().

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

inlinevirtual

Reimplemented from protocols::noesy_assign::Resonance.

References partner_ids_.

virtual ResonanceOP protocols::noesy_assign::FloatingResonance::clone ( )

inlinevirtual

Implements protocols::noesy_assign::Resonance.

References FloatingResonance().

core::Size protocols::noesy_assign::FloatingResonance::float_label ( core::Size ifloat ) const

virtual

Reimplemented from protocols::noesy_assign::Resonance.

References partner_ids_, and runtime_assert.

Referenced by match2D().

bool protocols::noesy_assign::FloatingResonance::is_representative_resonance ( ) const

inlineprivate

References is_representative_resonance_.

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