#include <CrossPeak.hh>

Inheritance diagram for protocols::noesy_assign::CrossPeak:

[legend]

Classes
class	Spin
	a single dimension of a multidimensional peak, stores putative assignments as indices into Resonance table More...

Public Types
enum	EliminationReason { NOT_ELIMINATED = 0 , EL_DISTVIOL , EL_NETWORK , EL_MINPEAKVOL , EL_MAXASSIGN }

enum	QualityClass { HI_UNAMBIG = 0 , HI_NEAR_UNAMBIG , HI_AMBIG , MED_AMBIG , UNAMBIG_MED_PROB , BAD_LOW_PROB , MAX_CLASS }

typedef utility::vector1< PeakAssignmentOP >	PeakAssignments

typedef PeakAssignments::const_iterator	const_iterator

typedef PeakAssignments::iterator	iterator

Public Member Functions
	CrossPeak (Spin const &, Spin const &, core::Real strength)

	CrossPeak ()

	~CrossPeak () override

virtual CrossPeakOP	empty_clone ()

virtual bool	has_label (core::Size) const

virtual Spin &	label (core::Size)

virtual Spin const &	label (core::Size) const

Spin const &	proton (core::Size i) const

Spin &	proton (core::Size i)

bool	has_proton (core::Size) const

Spin const &	spin (core::Size i) const
	flat access to spins in [ a, b, h(a), h(b) ] order More...

Spin &	spin (core::Size i)

core::Size	dimension () const

virtual void	add_full_assignment (core::Size res_ids[])
	expect res_ids in order: spin1, spin2, label1, label2 More...

FoldResonance const &	folder (core::Size i)

core::Real	fold_resonance (core::Real freq, core::Size i)

virtual void	find_assignments ()
	find all possible assignments based on chemical shifts and tolerances More...

virtual void	assign_spin (core::Size spin_id)
	assign protons based on chemical shifts and tolerances More...

virtual core::Size	assign_spin (core::Size spin_id, core::Size res_ids[])
	assign protons ass pre-determined More...

core::Real	volume () const
	the measured integral of the peak More...

void	set_volume (core::Real val)

void	set_resonances (ResonanceListOP res_in)

ResonanceList const &	resonances () const

core::Real	cumulative_peak_volume () const
	the cumulative cyana-type weights for all assignments Vk More...

void	set_cumulative_peak_volume (core::Real setting)

core::Real	max_volume_contribution () const
	the largest volume contribution (normalized) any of the assignments has More...

core::Real	probability () const

void	set_eliminated_due_to_dist_violations (bool setting)

void	set_elimination_candidate (bool setting=true)

void	set_elimination_comment (std::string const &str)

bool	is_elimination_candidate ()

bool	eliminated (bool recompute=false, bool do_not_compute=false) const
	returns true if this peak is to be ignored due to points (i)-(iv) on p215 of JMB 2002, 319,209-227 do_not_compute ... for outputter that does not want to change state... More...

std::string	elimination_reason () const

core::Size	min_seq_separation_residue_assignment (core::Real volume_threshold) const
	do we have a inter residue assignment with at least volume_threshold contribution ? More...

void	create_fa_and_cen_constraint (core::scoring::constraints::ConstraintOP &fa_cst, core::scoring::constraints::ConstraintOP &cen_cst, core::pose::Pose const &pose, core::pose::Pose const &centroid_pose, core::Size normalization, core::Real padding=0.0, bool fa_only=false) const

bool	assigned () const

bool	ambiguous () const

core::Size	n_assigned () const

core::Size	n_Vmin_assignments ()
	number of assignments with peak volume higher than params.min_volume_ More...

PeakAssignments const &	assignments () const

const_iterator	begin () const

const_iterator	end () const

iterator	begin ()

iterator	end ()

core::Real	distance_bound () const

void	nudge_distance_bound (core::Real offset)

core::Size	peak_id () const

std::string const &	filename () const

std::size_t	exp_hash () const

bool	same_peak (CrossPeak const &other) const

void	set_peak_id (core::Size val)

CrossPeakInfo const &	info (core::Size i) const

void	set_info (core::Size i, CrossPeakInfoCOP info)

void	calibrate (PeakCalibrator const &, CalibrationTypeCumulator &calibration_types)

core::Real	tolerance (core::Size d)

bool	is4D () const

void	print_peak_info (std::ostream &) const

QualityClass	quality_class () const

std::string	quality_class_str () const

core::Real	smallest_native_violation () const

Member Typedef Documentation

◆ const_iterator

typedef PeakAssignments::const_iterator protocols::noesy_assign::CrossPeak::const_iterator

◆ iterator

typedef PeakAssignments::iterator protocols::noesy_assign::CrossPeak::iterator

◆ PeakAssignments

typedef utility::vector1< PeakAssignmentOP > protocols::noesy_assign::CrossPeak::PeakAssignments

Member Enumeration Documentation

◆ EliminationReason

enum protocols::noesy_assign::CrossPeak::EliminationReason

Enumerator
NOT_ELIMINATED
EL_DISTVIOL
EL_NETWORK
EL_MINPEAKVOL
EL_MAXASSIGN

◆ QualityClass

enum protocols::noesy_assign::CrossPeak::QualityClass

Enumerator
HI_UNAMBIG
HI_NEAR_UNAMBIG
HI_AMBIG
MED_AMBIG
UNAMBIG_MED_PROB
BAD_LOW_PROB
MAX_CLASS

Constructor & Destructor Documentation

◆ CrossPeak() [1/2]

protocols::noesy_assign::CrossPeak::CrossPeak	(	Spin const &	sp1,
		Spin const &	sp2,
		core::Real	strength
	)

◆ CrossPeak() [2/2]

protocols::noesy_assign::CrossPeak::CrossPeak ( )

◆ ~CrossPeak()

protocols::noesy_assign::CrossPeak::~CrossPeak ( )

overridedefault

Member Function Documentation

◆ add_full_assignment()

void protocols::noesy_assign::CrossPeak::add_full_assignment ( core::Size res_ids[] )

virtual

expect res_ids in order: spin1, spin2, label1, label2

@detail use for reading of assignments from file pass as spin1, spin2, label1, label2 (indices 1..4)

References assign_spin(), and assignments_.

◆ ambiguous()

bool protocols::noesy_assign::CrossPeak::ambiguous ( ) const

inline

References assignments_.

◆ assign_spin() [1/2]

void protocols::noesy_assign::CrossPeak::assign_spin ( core::Size spin_id )

virtual

assign protons based on chemical shifts and tolerances

Reimplemented in protocols::noesy_assign::CrossPeak3D, and protocols::noesy_assign::CrossPeak4D.

References protocols::noesy_assign::CrossPeak::Spin::add_assignment(), folder(), info(), proton(), and resonances().

Referenced by add_full_assignment(), protocols::noesy_assign::CrossPeak3D::assign_spin(), protocols::noesy_assign::CrossPeak4D::assign_spin(), and find_assignments().

◆ assign_spin() [2/2]

core::Size protocols::noesy_assign::CrossPeak::assign_spin	(	core::Size	spin_id,
		core::Size	res_ids[]
	)

virtual

assign protons ass pre-determined

Reimplemented in protocols::noesy_assign::CrossPeak4D, and protocols::noesy_assign::CrossPeak3D.

References protocols::noesy_assign::CrossPeak::Spin::add_assignment(), protocols::noesy_assign::CrossPeak::Spin::assignment_index(), protocols::noesy_assign::CrossPeak::Spin::n_assigned(), and proton().

◆ assigned()

bool protocols::noesy_assign::CrossPeak::assigned ( ) const

inline

References assignments_.

◆ assignments()

PeakAssignments const& protocols::noesy_assign::CrossPeak::assignments ( ) const

inline

References assignments_.

Referenced by eliminated().

◆ begin() [1/2]

iterator protocols::noesy_assign::CrossPeak::begin ( )

inline

References assignments_.

◆ begin() [2/2]

const_iterator protocols::noesy_assign::CrossPeak::begin ( ) const

inline

References assignments_.

Referenced by calibrate(), create_fa_and_cen_constraint(), eliminated(), and n_Vmin_assignments().

◆ calibrate()

void protocols::noesy_assign::CrossPeak::calibrate	(	PeakCalibrator const &	calibrator,
		CalibrationTypeCumulator &	calibration_types
	)

References begin(), distance_bound_, end(), protocols::noesy_assign::PeakAssignmentParameters::get_instance(), info(), protocols::mean_field::min(), protocols::noesy_assign::PeakAssignmentParameters::min_volume_, resonances(), core::simple_metrics::metrics::sum, and volume_.

◆ create_fa_and_cen_constraint()

void protocols::noesy_assign::CrossPeak::create_fa_and_cen_constraint	(	core::scoring::constraints::ConstraintOP &	fa_cst,
		core::scoring::constraints::ConstraintOP &	cen_cst,
		core::pose::Pose const &	pose,
		core::pose::Pose const &	centroid_pose,
		core::Size	normalization,
		core::Real	padding = `0.0`,
		bool	fa_only = `false`
	)		const

References begin(), protocols::noesy_assign::PeakAssignmentParameters::centroid_mapping_distance_padding_, protocols::noesy_assign::PeakAssignmentParameters::cst_strength_, distance_bound(), end(), filename(), protocols::noesy_assign::PeakAssignmentParameters::get_instance(), HI_NEAR_UNAMBIG, protocols::noesy_assign::PeakAssignmentParameters::map_to_cen_atom_, protocols::mean_field::max(), protocols::noesy_assign::PeakAssignmentParameters::min_volume_, n_assigned(), peak_id(), quality_class(), protocols::noesy_assign::round(), and volume().

◆ cumulative_peak_volume()

core::Real protocols::noesy_assign::CrossPeak::cumulative_peak_volume ( ) const

inline

the cumulative cyana-type weights for all assignments Vk

References cumulative_peak_volume_.

Referenced by protocols::noesy_assign::PeakAssignment::normalized_peak_volume(), and probability().

◆ dimension()

core::Size protocols::noesy_assign::CrossPeak::dimension ( ) const

inline

References has_label().

Referenced by protocols::noesy_assign::PeakAssignment::update_chemshiftscore_from_peak().

◆ distance_bound()

core::Real protocols::noesy_assign::CrossPeak::distance_bound ( ) const

inline

References distance_bound_.

Referenced by create_fa_and_cen_constraint().

◆ eliminated()

bool protocols::noesy_assign::CrossPeak::eliminated	(	bool	recompute = `false`,
		bool	do_not_compute = `false`
	)		const

returns true if this peak is to be ignored due to points (i)-(iv) on p215 of JMB 2002, 319,209-227 do_not_compute ... for outputter that does not want to change state...

References assignments(), begin(), EL_DISTVIOL, EL_MAXASSIGN, EL_MINPEAKVOL, EL_NETWORK, eliminated_, eliminated_due_to_dist_violations_, end(), protocols::noesy_assign::PeakAssignmentParameters::get_instance(), protocols::noesy_assign::PeakAssignmentParameters::min_volume_, protocols::noesy_assign::PeakAssignmentParameters::network_atom_min_, protocols::noesy_assign::PeakAssignmentParameters::network_reswise_high_, protocols::noesy_assign::PeakAssignmentParameters::network_reswise_min_, protocols::noesy_assign::PeakAssignmentParameters::nmax_, and NOT_ELIMINATED.

◆ elimination_reason()

std::string protocols::noesy_assign::CrossPeak::elimination_reason ( ) const

References EL_DISTVIOL, EL_MAXASSIGN, EL_MINPEAKVOL, EL_NETWORK, eliminated_, and elimination_comment_.

◆ empty_clone()

virtual CrossPeakOP protocols::noesy_assign::CrossPeak::empty_clone ( )

inlinevirtual

Reimplemented in protocols::noesy_assign::CrossPeak4D, and protocols::noesy_assign::CrossPeak3D.

◆ end() [1/2]

iterator protocols::noesy_assign::CrossPeak::end ( )

inline

References assignments_.

◆ end() [2/2]

const_iterator protocols::noesy_assign::CrossPeak::end ( ) const

inline

References assignments_.

Referenced by calibrate(), create_fa_and_cen_constraint(), eliminated(), and n_Vmin_assignments().

◆ exp_hash()

std::size_t protocols::noesy_assign::CrossPeak::exp_hash ( ) const

inline

References info1_.

Referenced by protocols::noesy_assign::PeakAssignment::is_symmetric_partner_of(), and same_peak().

◆ filename()

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

inline

References info1_.

Referenced by create_fa_and_cen_constraint().

◆ find_assignments()

void protocols::noesy_assign::CrossPeak::find_assignments ( )

virtual

find all possible assignments based on chemical shifts and tolerances

References assign_spin(), assignments_, protocols::noesy_assign::CrossPeak::Spin::n_assigned(), n_assigned(), proton(), proton1_, and proton2_.

◆ fold_resonance()

core::Real protocols::noesy_assign::CrossPeak::fold_resonance	(	core::Real	freq,
		core::Size	i
	)

inline

References info1_, info2_, and core::id::to_string().

◆ folder()

FoldResonance const& protocols::noesy_assign::CrossPeak::folder ( core::Size i )

inline

References info1_, info2_, core::id::to_string(), and UNFOLDED_.

Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), assign_spin(), and protocols::noesy_assign::PeakAssignment::update_chemshiftscore_from_peak().

◆ has_label()

virtual bool protocols::noesy_assign::CrossPeak::has_label ( core::Size ) const

inlinevirtual

Reimplemented in protocols::noesy_assign::CrossPeak4D, and protocols::noesy_assign::CrossPeak3D.

Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), dimension(), protocols::noesy_assign::PeakAssignment::has_label(), is4D(), protocols::noesy_assign::PeakAssignment::label_resonance_id(), and print_peak_info().

◆ has_proton()

bool protocols::noesy_assign::CrossPeak::has_proton ( core::Size select ) const

References info(), and protocols::noesy_assign::CrossPeakInfo::proton_tolerance().

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

◆ info()

CrossPeakInfo const& protocols::noesy_assign::CrossPeak::info ( core::Size i ) const

inline

References info1_, and info2_.

Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), assign_spin(), calibrate(), has_proton(), print_peak_info(), and set_info().

◆ is4D()

bool protocols::noesy_assign::CrossPeak::is4D ( ) const

inline

References has_label(), info1_, and info2_.

◆ is_elimination_candidate()

bool protocols::noesy_assign::CrossPeak::is_elimination_candidate ( )

inline

References elimination_candidate_.

◆ label() [1/2]

virtual Spin& protocols::noesy_assign::CrossPeak::label ( core::Size )

inlinevirtual

Reimplemented in protocols::noesy_assign::CrossPeak3D, and protocols::noesy_assign::CrossPeak4D.

References proton1_.

Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), protocols::noesy_assign::CrossPeak3D::assign_spin(), protocols::noesy_assign::PeakAssignment::label_resonance_id(), and spin().

◆ label() [2/2]

virtual Spin const& protocols::noesy_assign::CrossPeak::label ( core::Size ) const

inlinevirtual

Reimplemented in protocols::noesy_assign::CrossPeak3D, and protocols::noesy_assign::CrossPeak4D.

References proton2_.

◆ max_volume_contribution()

core::Real protocols::noesy_assign::CrossPeak::max_volume_contribution ( ) const

the largest volume contribution (normalized) any of the assignments has

References protocols::mean_field::max().

◆ min_seq_separation_residue_assignment()

Size protocols::noesy_assign::CrossPeak::min_seq_separation_residue_assignment ( core::Real volume_threshold ) const

do we have a inter residue assignment with at least volume_threshold contribution ?

◆ n_assigned()

core::Size protocols::noesy_assign::CrossPeak::n_assigned ( ) const

inline

References assignments_.

Referenced by protocols::noesy_assign::CrossPeak3D::assign_spin(), protocols::noesy_assign::CrossPeak4D::assign_spin(), create_fa_and_cen_constraint(), and find_assignments().

◆ n_Vmin_assignments()

core::Size protocols::noesy_assign::CrossPeak::n_Vmin_assignments ( )

number of assignments with peak volume higher than params.min_volume_

References begin(), end(), protocols::noesy_assign::PeakAssignmentParameters::get_instance(), and protocols::noesy_assign::PeakAssignmentParameters::min_volume_.

◆ nudge_distance_bound()

void protocols::noesy_assign::CrossPeak::nudge_distance_bound ( core::Real offset )

References distance_bound_.

◆ peak_id()

core::Size protocols::noesy_assign::CrossPeak::peak_id ( ) const

inline

References peak_id_.

Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), protocols::noesy_assign::CrossPeak3D::assign_spin(), create_fa_and_cen_constraint(), print_peak_info(), and same_peak().

◆ print_peak_info()

void protocols::noesy_assign::CrossPeak::print_peak_info ( std::ostream & os ) const

References has_label(), info(), protocols::noesy_assign::CrossPeakInfo::label_atom_type(), protocols::noesy_assign::CrossPeakInfo::main_atom(), and peak_id().

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

◆ probability()

core::Real protocols::noesy_assign::CrossPeak::probability ( ) const

References cumulative_peak_volume(), protocols::noesy_assign::PeakAssignmentParameters::get_instance(), protocols::noesy_assign::PeakAssignmentParameters::prob_sigmoid_m_, protocols::noesy_assign::PeakAssignmentParameters::prob_sigmoid_tau_, protocols::noesy_assign::PeakAssignmentParameters::prob_sigmoid_w_, and protocols::noesy_assign::sigmoid().

Referenced by quality_class().

◆ proton() [1/2]

Spin& protocols::noesy_assign::CrossPeak::proton ( core::Size i )

inline

References proton1_, and proton2_.

◆ proton() [2/2]

Spin const& protocols::noesy_assign::CrossPeak::proton ( core::Size i ) const

inline

References proton1_, and proton2_.

Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), assign_spin(), find_assignments(), spin(), and protocols::noesy_assign::PeakAssignment::update_resonances_from_peak().

◆ quality_class()

CrossPeak::QualityClass protocols::noesy_assign::CrossPeak::quality_class ( ) const

References BAD_LOW_PROB, protocols::noesy_assign::PeakAssignmentParameters::get_instance(), HI_AMBIG, HI_NEAR_UNAMBIG, HI_UNAMBIG, MED_AMBIG, protocols::noesy_assign::PeakAssignmentParameters::prob_level_, probability(), and UNAMBIG_MED_PROB.

Referenced by create_fa_and_cen_constraint(), quality_class_str(), and smallest_native_violation().

◆ quality_class_str()

std::string protocols::noesy_assign::CrossPeak::quality_class_str ( ) const

References quality_class().

◆ resonances()

ResonanceList const& protocols::noesy_assign::CrossPeak::resonances ( ) const

inline

References resonances_.

Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), assign_spin(), calibrate(), and protocols::noesy_assign::PeakAssignment::resonances().

◆ same_peak()

bool protocols::noesy_assign::CrossPeak::same_peak ( CrossPeak const & other ) const

inline

References exp_hash(), and peak_id().

Referenced by protocols::noesy_assign::PeakAssignment::is_symmetric_partner_of().

◆ set_cumulative_peak_volume()

void protocols::noesy_assign::CrossPeak::set_cumulative_peak_volume ( core::Real setting )

inline

References cumulative_peak_volume_.

◆ set_eliminated_due_to_dist_violations()

void protocols::noesy_assign::CrossPeak::set_eliminated_due_to_dist_violations ( bool setting )

inline

References EL_DISTVIOL, eliminated_, eliminated_due_to_dist_violations_, and NOT_ELIMINATED.

◆ set_elimination_candidate()

void protocols::noesy_assign::CrossPeak::set_elimination_candidate ( bool setting = true )

inline

References elimination_candidate_.

◆ set_elimination_comment()

void protocols::noesy_assign::CrossPeak::set_elimination_comment ( std::string const & str )

inline

References elimination_comment_, and protocols::kinmatch::str().

◆ set_info()

void protocols::noesy_assign::CrossPeak::set_info	(	core::Size	i,
		CrossPeakInfoCOP	info
	)

inline

References info(), info1_, and info2_.

◆ set_peak_id()

void protocols::noesy_assign::CrossPeak::set_peak_id ( core::Size val )

inline

References peak_id_, and protocols::hybridization::val.

◆ set_resonances()

void protocols::noesy_assign::CrossPeak::set_resonances ( ResonanceListOP res_in )

inline

References resonances_.

◆ set_volume()

void protocols::noesy_assign::CrossPeak::set_volume ( core::Real val )

inline

References protocols::hybridization::val, and volume_.

◆ smallest_native_violation()

Real protocols::noesy_assign::CrossPeak::smallest_native_violation ( ) const

References HI_UNAMBIG, MED_AMBIG, and quality_class().

◆ spin() [1/2]

Spin& protocols::noesy_assign::CrossPeak::spin ( core::Size i )

inline

References label(), and proton().

◆ spin() [2/2]

Spin const& protocols::noesy_assign::CrossPeak::spin ( core::Size i ) const

inline

flat access to spins in [ a, b, h(a), h(b) ] order

References label(), and proton().

Referenced by protocols::noesy_assign::PeakAssignment::update_chemshiftscore_from_peak().

◆ tolerance()

core::Real protocols::noesy_assign::CrossPeak::tolerance ( core::Size d )

inline

References info1_, info2_, and core::id::to_string().

Referenced by protocols::noesy_assign::PeakAssignment::update_chemshiftscore_from_peak().

◆ volume()

core::Real protocols::noesy_assign::CrossPeak::volume ( ) const

inline

the measured integral of the peak

References volume_.

Referenced by create_fa_and_cen_constraint().

Member Data Documentation

◆ assignments_

PeakAssignments protocols::noesy_assign::CrossPeak::assignments_

private

Referenced by add_full_assignment(), ambiguous(), assigned(), protocols::noesy_assign::CrossPeak::Spin::assignment_index(), assignments(), begin(), end(), find_assignments(), and n_assigned().

◆ cumulative_peak_volume_

core::Real protocols::noesy_assign::CrossPeak::cumulative_peak_volume_

private

Referenced by cumulative_peak_volume(), and set_cumulative_peak_volume().

◆ distance_bound_

core::Real protocols::noesy_assign::CrossPeak::distance_bound_

private

Referenced by calibrate(), distance_bound(), and nudge_distance_bound().

◆ eliminated_

EliminationReason protocols::noesy_assign::CrossPeak::eliminated_

mutableprivate

Referenced by eliminated(), elimination_reason(), and set_eliminated_due_to_dist_violations().

◆ eliminated_due_to_dist_violations_

bool protocols::noesy_assign::CrossPeak::eliminated_due_to_dist_violations_

private

Referenced by eliminated(), and set_eliminated_due_to_dist_violations().

◆ elimination_candidate_

bool protocols::noesy_assign::CrossPeak::elimination_candidate_

private

Referenced by is_elimination_candidate(), and set_elimination_candidate().

◆ elimination_comment_

std::string protocols::noesy_assign::CrossPeak::elimination_comment_

private

Referenced by elimination_reason(), and set_elimination_comment().

◆ info1_

CrossPeakInfoCOP protocols::noesy_assign::CrossPeak::info1_

private

Referenced by exp_hash(), filename(), fold_resonance(), folder(), info(), is4D(), set_info(), and tolerance().

◆ info2_

CrossPeakInfoCOP protocols::noesy_assign::CrossPeak::info2_

private

Referenced by fold_resonance(), folder(), info(), is4D(), set_info(), and tolerance().

◆ peak_id_

core::Size protocols::noesy_assign::CrossPeak::peak_id_

private

Referenced by peak_id(), and set_peak_id().

◆ proton1_

Spin protocols::noesy_assign::CrossPeak::proton1_

private

Referenced by find_assignments(), label(), and proton().

◆ proton2_

Spin protocols::noesy_assign::CrossPeak::proton2_

private

Referenced by find_assignments(), label(), and proton().

◆ resonances_

ResonanceListOP protocols::noesy_assign::CrossPeak::resonances_

private

Referenced by resonances(), and set_resonances().

◆ UNFOLDED_

FoldResonance protocols::noesy_assign::CrossPeak::UNFOLDED_

private

Referenced by folder().

◆ volume_

core::Real protocols::noesy_assign::CrossPeak::volume_

private

Referenced by calibrate(), set_volume(), and volume().

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

src/protocols/noesy_assign/CrossPeak.hh
src/protocols/noesy_assign/CrossPeak.cc

Private Attributes
FoldResonance	UNFOLDED_

PeakAssignments	assignments_

ResonanceListOP	resonances_

CrossPeakInfoCOP	info1_

CrossPeakInfoCOP	info2_

Spin	proton1_

Spin	proton2_

core::Real	volume_

core::Size	peak_id_

core::Real	cumulative_peak_volume_

core::Real	distance_bound_

EliminationReason	eliminated_

bool	eliminated_due_to_dist_violations_

bool	elimination_candidate_

std::string	elimination_comment_

Classes

Public Types

Public Member Functions

Private Attributes

Member Typedef Documentation

◆ const_iterator

◆ iterator

◆ PeakAssignments

Member Enumeration Documentation

◆ EliminationReason

◆ QualityClass

Constructor & Destructor Documentation

◆ CrossPeak() [1/2]

◆ CrossPeak() [2/2]

◆ ~CrossPeak()

Member Function Documentation

◆ add_full_assignment()

◆ ambiguous()

◆ assign_spin() [1/2]

◆ assign_spin() [2/2]

◆ assigned()

◆ assignments()

◆ begin() [1/2]

◆ begin() [2/2]

◆ calibrate()

◆ create_fa_and_cen_constraint()

◆ cumulative_peak_volume()

◆ dimension()

◆ distance_bound()

◆ eliminated()

◆ elimination_reason()

◆ empty_clone()

◆ end() [1/2]

◆ end() [2/2]

◆ exp_hash()

◆ filename()

◆ find_assignments()

◆ fold_resonance()

◆ folder()

◆ has_label()

◆ has_proton()

◆ info()

◆ is4D()

◆ is_elimination_candidate()

◆ label() [1/2]

◆ label() [2/2]

◆ max_volume_contribution()

◆ min_seq_separation_residue_assignment()

◆ n_assigned()

◆ n_Vmin_assignments()

◆ nudge_distance_bound()

◆ peak_id()

◆ print_peak_info()

◆ probability()

◆ proton() [1/2]

◆ proton() [2/2]

◆ quality_class()

◆ quality_class_str()

◆ resonances()

◆ same_peak()

◆ set_cumulative_peak_volume()

◆ set_eliminated_due_to_dist_violations()

◆ set_elimination_candidate()

◆ set_elimination_comment()

◆ set_info()

◆ set_peak_id()

◆ set_resonances()

◆ set_volume()

◆ smallest_native_violation()

◆ spin() [1/2]

◆ spin() [2/2]

◆ tolerance()

◆ volume()

Member Data Documentation

◆ assignments_

◆ cumulative_peak_volume_

◆ distance_bound_

◆ eliminated_

◆ eliminated_due_to_dist_violations_

◆ elimination_candidate_