Rosetta 3.5
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#include <CrossPeak.hh>
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 () | |
virtual | ~CrossPeak () |
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 ¢roid_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 |
iterator | begin () |
const_iterator | end () const |
core::Real | distance_bound () const |
void | nudge_distance_bound (core::Real offset) |
core::Size | peak_id () const |
std::string const & | filename () const |
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 |
Static Protected Attributes | |
static std::set < core::id::NamedAtomID > | unknown_resonances_ |
typedef PeakAssignments::const_iterator protocols::noesy_assign::CrossPeak::const_iterator |
typedef PeakAssignments::iterator protocols::noesy_assign::CrossPeak::iterator |
protocols::noesy_assign::CrossPeak::CrossPeak | ( | Spin const & | sp1, |
Spin const & | sp2, | ||
core::Real | strength | ||
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protocols::noesy_assign::CrossPeak::CrossPeak | ( | ) |
Referenced by empty_clone().
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expect res_ids in order: spin1, spin2, label1, label2
use for reading of assignments from file pass as spin1, spin2, label1, label2 (indices 1..4)
References assign_spin(), and assignments_.
Referenced by protocols::noesy_assign::PeakFileFormat::read_assignments().
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References assignments_.
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assign protons based on chemical shifts and tolerances
Reimplemented in protocols::noesy_assign::CrossPeak4D, and protocols::noesy_assign::CrossPeak3D.
References protocols::noesy_assign::CrossPeak::Spin::add_assignment(), begin(), protocols::noesy_assign::ResonanceList::end(), 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().
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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().
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References assignments_.
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References assignments_.
Referenced by eliminated(), and protocols::noesy_assign::PeakFileFormat::write_assignments().
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References assignments_.
Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), assign_spin(), calibrate(), create_fa_and_cen_constraint(), eliminated(), max_volume_contribution(), min_seq_separation_residue_assignment(), n_Vmin_assignments(), probability(), quality_class(), and smallest_native_violation().
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References assignments_.
void protocols::noesy_assign::CrossPeak::calibrate | ( | PeakCalibrator const & | calibrator, |
CalibrationTypeCumulator & | calibration_types | ||
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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 , |
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bool | fa_only = false |
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) | 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, HI_UNAMBIG, protocols::noesy_assign::PeakAssignmentParameters::map_to_cen_atom_, protocols::noesy_assign::PeakAssignmentParameters::min_volume_, n_assigned(), peak_id(), quality_class(), protocols::noesy_assign::round(), and volume().
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the cumulative cyana-type weights for all assignments Vk
References cumulative_peak_volume_.
Referenced by probability(), and protocols::noesy_assign::PeakFileFormat::write_peak().
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References has_label().
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bool protocols::noesy_assign::CrossPeak::eliminated | ( | bool | recompute = false , |
bool | do_not_compute = false |
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) | 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_, NOT_ELIMINATED, and core::io::serialization::size().
Referenced by protocols::noesy_assign::PeakFileFormat_Sparky::write_peak(), protocols::noesy_assign::PeakFileFormat_xpk::write_peak(), and protocols::noesy_assign::PeakFileFormat::write_peak().
std::string protocols::noesy_assign::CrossPeak::elimination_reason | ( | ) | const |
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Reimplemented in protocols::noesy_assign::CrossPeak4D, and protocols::noesy_assign::CrossPeak3D.
References CrossPeak().
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References info1_.
Referenced by protocols::noesy_assign::PeakAssignment::is_symmetric_partner_of(), and same_peak().
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References info1_.
Referenced by create_fa_and_cen_constraint().
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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_.
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References info1_, info2_, and UNFOLDED_.
Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), and assign_spin().
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Reimplemented in protocols::noesy_assign::CrossPeak4D, and protocols::noesy_assign::CrossPeak3D.
Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), dimension(), is4D(), print_peak_info(), protocols::noesy_assign::PeakFileFormat::read_assignments(), protocols::noesy_assign::PeakFileFormat::read_resonances(), protocols::noesy_assign::PeakFileFormat::write_assignment_indent(), and protocols::noesy_assign::PeakFileFormat::write_resonances().
bool protocols::noesy_assign::CrossPeak::has_proton | ( | core::Size | select) | const |
References info(), and protocols::noesy_assign::CrossPeakInfo::proton_tolerance().
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References info1_, and info2_.
Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), assign_spin(), calibrate(), protocols::noesy_assign::PeakFileFormat::compatible_with_current_format(), has_proton(), print_peak_info(), protocols::noesy_assign::PeakFileFormat_xpk::set_format_from_peak(), protocols::noesy_assign::PeakFileFormat_Sparky::set_format_from_peak(), protocols::noesy_assign::PeakFileFormat::set_format_from_peak(), and set_info().
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References has_label(), info1_, and info2_.
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References elimination_candidate_.
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Reimplemented in protocols::noesy_assign::CrossPeak4D, and protocols::noesy_assign::CrossPeak3D.
References proton1_.
Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), protocols::noesy_assign::CrossPeak3D::assign_spin(), protocols::noesy_assign::PeakFileFormat::read_resonances(), spin(), and protocols::noesy_assign::PeakFileFormat::write_resonances().
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Reimplemented in protocols::noesy_assign::CrossPeak4D, and protocols::noesy_assign::CrossPeak3D.
References proton2_.
core::Real protocols::noesy_assign::CrossPeak::max_volume_contribution | ( | ) | const |
Size protocols::noesy_assign::CrossPeak::min_seq_separation_residue_assignment | ( | core::Real | volume_threshold) | const |
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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_.
void protocols::noesy_assign::CrossPeak::nudge_distance_bound | ( | core::Real | offset) |
References distance_bound_.
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References peak_id_.
Referenced by create_fa_and_cen_constraint(), print_peak_info(), and same_peak().
void protocols::noesy_assign::CrossPeak::print_peak_info | ( | std::ostream & | os) | const |
core::Real protocols::noesy_assign::CrossPeak::probability | ( | ) | const |
References begin(), cumulative_peak_volume(), end(), 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(), and protocols::noesy_assign::PeakFileFormat::write_peak().
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CrossPeak::QualityClass protocols::noesy_assign::CrossPeak::quality_class | ( | ) | const |
References BAD_LOW_PROB, begin(), end(), 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(), smallest_native_violation(), and protocols::noesy_assign::PeakFileFormat::write_peak().
std::string protocols::noesy_assign::CrossPeak::quality_class_str | ( | ) | const |
References quality_class().
Referenced by protocols::noesy_assign::PeakFileFormat::write_peak().
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References resonances_.
Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin(), assign_spin(), and calibrate().
References exp_hash(), and peak_id().
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References cumulative_peak_volume_.
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References EL_DISTVIOL, eliminated_, eliminated_due_to_dist_violations_, and NOT_ELIMINATED.
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References elimination_candidate_.
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References elimination_comment_, and protocols::kinmatch::str().
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References peak_id_.
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References resonances_.
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References volume_.
Referenced by protocols::noesy_assign::PeakFileFormat::read_strength().
Real protocols::noesy_assign::CrossPeak::smallest_native_violation | ( | ) | const |
References begin(), end(), HI_UNAMBIG, MED_AMBIG, and quality_class().
Referenced by protocols::noesy_assign::PeakFileFormat::write_peak().
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the measured integral of the peak
References volume_.
Referenced by create_fa_and_cen_constraint(), and protocols::noesy_assign::PeakFileFormat::write_strength().
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Referenced by cumulative_peak_volume(), and set_cumulative_peak_volume().
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Referenced by calibrate(), distance_bound(), and nudge_distance_bound().
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Referenced by eliminated(), elimination_reason(), and set_eliminated_due_to_dist_violations().
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Referenced by eliminated(), and set_eliminated_due_to_dist_violations().
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Referenced by is_elimination_candidate(), and set_elimination_candidate().
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Referenced by elimination_reason(), and set_elimination_comment().
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Referenced by exp_hash(), filename(), fold_resonance(), folder(), info(), is4D(), set_info(), and tolerance().
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Referenced by fold_resonance(), folder(), info(), is4D(), set_info(), and tolerance().
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Referenced by calibrate(), peak_id(), and set_peak_id().
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Referenced by find_assignments(), label(), and proton().
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Referenced by find_assignments(), label(), and proton().
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Referenced by resonances(), and set_resonances().
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Referenced by folder().
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Referenced by protocols::noesy_assign::CrossPeak3D::assign_labelled_spin().
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Referenced by calibrate(), set_volume(), and volume().