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Public Member Functions | Private Attributes | List of all members
protocols::noesy_assign::CrossPeakInfo Class Reference

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

#include <CrossPeakInfo.hh>

Inheritance diagram for protocols::noesy_assign::CrossPeakInfo:
Inheritance graph
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Public Member Functions

 ~CrossPeakInfo () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. 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

◆ ~CrossPeakInfo()

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

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

◆ CrossPeakInfo()

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

◆ exp_hash()

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

References exp_hash_.

◆ filename()

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

References filename_.

◆ fold_label_resonance()

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

References fold_label_resonance_.

◆ fold_proton_resonance()

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

◆ has_label()

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

◆ label_atom_name()

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

◆ label_atom_type()

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

◆ label_tolerance()

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

References label_tolerance_.

◆ main_atom()

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

◆ max_noe_distance()

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

References max_noe_distance_.

◆ operator==()

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

◆ proton_tolerance()

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

◆ set_filename()

void protocols::noesy_assign::CrossPeakInfo::set_filename ( std::string  filename)

◆ set_folding_window()

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

◆ set_label()

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

◆ set_proton()

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

◆ show()

void protocols::noesy_assign::CrossPeakInfo::show ( std::ostream &  os) const

Member Data Documentation

◆ exp_hash_

size_t protocols::noesy_assign::CrossPeakInfo::exp_hash_
private

Referenced by exp_hash().

◆ filename_

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

Referenced by filename().

◆ fold_label_resonance_

FoldResonance protocols::noesy_assign::CrossPeakInfo::fold_label_resonance_
private

◆ fold_proton_resonance_

FoldResonance protocols::noesy_assign::CrossPeakInfo::fold_proton_resonance_
private

◆ label_atom_type_

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

◆ label_tolerance_

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

◆ max_noe_distance_

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

Referenced by max_noe_distance().

◆ proton_atom_name_

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

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

◆ proton_tolerance_

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

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