protocols::noesy_assign::CrossPeakInfo Class Reference

shared information about CrossPeak (one for each proton dimension) More...

#include <CrossPeakInfo.hh>

Public Member Functions
virtual	~CrossPeakInfo ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. More...
	CrossPeakInfo (std::string const &proton, std::string const &label, core::Real max_noe_distance, core::Real proton_tolerance, core::Real label_tolerance)
std::string const &	main_atom () const
std::string const &	label_atom_type () const
core::Real const &	proton_tolerance () const
core::Real const &	label_tolerance () const
bool	has_label () const
std::string	label_atom_name (std::string const &proton_name, core::chemical::AA aa) const
void	set_label (std::string label, core::Real tolerance)
void	set_proton (std::string name, core::Real tolerance)
bool	operator== (CrossPeakInfo const &cpi) const
void	set_filename (std::string filename)
std::string const &	filename () const
core::Real	max_noe_distance () const
size_t	exp_hash () const
void	show (std::ostream &) const
FoldResonance const &	fold_label_resonance () const
FoldResonance const &	fold_proton_resonance () const
void	set_folding_window (core::Real start, core::Real end, bool label=true)

Private Attributes
std::string	proton_atom_name_
std::string	label_atom_type_
core::Real	max_noe_distance_
core::Real	proton_tolerance_
core::Real	label_tolerance_
std::string	filename_
size_t	exp_hash_
FoldResonance	fold_label_resonance_
FoldResonance	fold_proton_resonance_

Detailed Description

shared information about CrossPeak (one for each proton dimension)

Constructor & Destructor Documentation

protocols::noesy_assign::CrossPeakInfo::~CrossPeakInfo ( )

virtual

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

protocols::noesy_assign::CrossPeakInfo::CrossPeakInfo ( std::string const &  proton, std::string const &  label, core::Real  max_noe_distance, core::Real  proton_tolerance, core::Real  label_tolerance  )

inline

Member Function Documentation

size_t protocols::noesy_assign::CrossPeakInfo::exp_hash ( ) const

inline

References exp_hash_.

std::string const& protocols::noesy_assign::CrossPeakInfo::filename ( ) const

inline

References filename_.

FoldResonance const& protocols::noesy_assign::CrossPeakInfo::fold_label_resonance ( ) const

inline

References fold_label_resonance_.

FoldResonance const& protocols::noesy_assign::CrossPeakInfo::fold_proton_resonance ( ) const

inline

References fold_proton_resonance_.

bool protocols::noesy_assign::CrossPeakInfo::has_label ( ) const

inline

References label_atom_type_, and label_tolerance_.

Referenced by protocols::noesy_assign::PeakFileFormat_Sparky::set_format_from_peak(), protocols::noesy_assign::PeakFileFormat_xpk::set_format_from_peak(), and protocols::noesy_assign::PeakFileFormat::set_format_from_peak().

std::string protocols::noesy_assign::CrossPeakInfo::label_atom_name	(	std::string const &	proton_name,
		core::chemical::AA	aa
	)		const

References aa_arg, aa_asn, aa_gln, aa_his, aa_lys, aa_phe, aa_trp, aa_tyr, name_from_aa(), and tr_labels.

std::string const& protocols::noesy_assign::CrossPeakInfo::label_atom_type ( ) const

inline

References label_atom_type_.

Referenced by protocols::noesy_assign::CrossPeak::print_peak_info().

core::Real const& protocols::noesy_assign::CrossPeakInfo::label_tolerance ( ) const

inline

References label_tolerance_.

std::string const& protocols::noesy_assign::CrossPeakInfo::main_atom ( ) const

inline

References proton_atom_name_.

Referenced by protocols::noesy_assign::CrossPeak::print_peak_info().

core::Real protocols::noesy_assign::CrossPeakInfo::max_noe_distance ( ) const

inline

References max_noe_distance_.

bool protocols::noesy_assign::CrossPeakInfo::operator== ( CrossPeakInfo const &  cpi ) const

inline

References label_atom_type_, label_tolerance_, proton_atom_name_, and proton_tolerance_.

core::Real const& protocols::noesy_assign::CrossPeakInfo::proton_tolerance ( ) const

inline

References proton_tolerance_.

Referenced by protocols::noesy_assign::CrossPeak::has_proton().

void protocols::noesy_assign::CrossPeakInfo::set_filename

(

std::string

filename

)

void protocols::noesy_assign::CrossPeakInfo::set_folding_window ( core::Real  start, core::Real  end, bool  label = true  )

inline

References fold_label_resonance_, fold_proton_resonance_, and protocols::noesy_assign::FoldResonance::set_window().

void protocols::noesy_assign::CrossPeakInfo::set_label ( std::string  label, core::Real  tolerance  )

inline

References label_atom_type_, and label_tolerance_.

void protocols::noesy_assign::CrossPeakInfo::set_proton ( std::string  name, core::Real  tolerance  )

inline

References proton_atom_name_, and proton_tolerance_.

void protocols::noesy_assign::CrossPeakInfo::show

(

std::ostream &

os

)

const

Referenced by protocols::noesy_assign::operator<<().

Member Data Documentation

size_t protocols::noesy_assign::CrossPeakInfo::exp_hash_

private

Referenced by exp_hash().

std::string protocols::noesy_assign::CrossPeakInfo::filename_

private

Referenced by filename().

FoldResonance protocols::noesy_assign::CrossPeakInfo::fold_label_resonance_

private

Referenced by fold_label_resonance(), and set_folding_window().

FoldResonance protocols::noesy_assign::CrossPeakInfo::fold_proton_resonance_

private

Referenced by fold_proton_resonance(), and set_folding_window().

std::string protocols::noesy_assign::CrossPeakInfo::label_atom_type_

private

Referenced by has_label(), label_atom_type(), operator==(), and set_label().

core::Real protocols::noesy_assign::CrossPeakInfo::label_tolerance_

private

Referenced by has_label(), label_tolerance(), operator==(), and set_label().

core::Real protocols::noesy_assign::CrossPeakInfo::max_noe_distance_

private

Referenced by max_noe_distance().

std::string protocols::noesy_assign::CrossPeakInfo::proton_atom_name_

private

Referenced by main_atom(), operator==(), and set_proton().

core::Real protocols::noesy_assign::CrossPeakInfo::proton_tolerance_

private

Referenced by operator==(), proton_tolerance(), and set_proton().

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

• src/protocols/noesy_assign/CrossPeakInfo.hh
• src/protocols/noesy_assign/CrossPeakInfo.cc