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Rosetta
2016.11
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fast access to assignments by residue number More...
#include <PeakAssignmentResidueMap.hh>
Public Types | |
typedef std::list < PeakAssignmentOP > | PeakAssignments |
typedef std::map< core::Size, PeakAssignments > | PeakAssignmentMap |
typedef utility::vector1 < PeakAssignmentMap > | ResidueList |
Public Member Functions | |
PeakAssignmentResidueMap () | |
virtual | ~PeakAssignmentResidueMap () |
void | add (CrossPeakList const &) |
add all PeakAssignments in all Crosspeaks of list More... | |
void | add (PeakAssignmentOP const &) |
add individual PeakAssignment More... | |
void | add_all_atoms (ResonanceList const &) |
add all resonances for backward compatibility in covalent-part of network-analysis More... | |
void | remove (PeakAssignment const &) |
remove individual PeakAssignment More... | |
void | check_for_symmetric_peaks (CrossPeakList &, bool accumulate_symmetry) |
invalidate non symmetric peaks More... | |
void | network_analysis (Size n_total_assignments) |
remove all ambiguous assignments to i,i+1 CrossPeaks. More... | |
void | network_analysis2 () |
PeakAssignments const & | assignments (core::Size resi, core::Size resj) const |
get list of PeakAssignments for pair of residues — throws Exception More... | |
PeakAssignments & | assignments (core::Size resi, core::Size resj) |
void | assignments (core::Size resi, core::Size resj, PeakAssignments &collector) const |
add assignments found between resi and resj to collector More... | |
bool | has (core::Size resi, core::Size resj) |
has some (valid or invalid) assignments between residue pair More... | |
core::Size | total_residue () const |
Private Types | |
typedef std::set < core::id::NamedAtomID > | AtomList |
typedef utility::vector1 < AtomList > | AtomByResList |
Private Member Functions | |
PeakAssignments const & | _assignments (core::Size resi, core::Size resj) const |
same as "assignments()" but returns BOGUS_ASSIGNMENTS if not found More... | |
PeakAssignments & | _assignments (core::Size resi, core::Size resj) |
core::Real | compute_Nk (PeakAssignment const &alpha_beta, core::id::NamedAtomID const &gamma_atom, bool connect_in_i, bool connect_in_j, bool sequential, PeakAssignments const &close_to_i_assignments, PeakAssignments const &close_to_j_assignments, core::Real longrange_peak_volume) const |
subroutine to compute Nk for alpha->gamma->beta path. More... | |
void | fill_covalent_gammas (Size, std::map< core::id::NamedAtomID, bool > &collector) const |
subroutine to collect putative gammas that need to be queried due to covalent structure More... | |
Private Attributes | |
ResidueList | residues_ |
PeakAssignments | BOGUS_ASSIGNMENTS |
AtomByResList | atoms_ |
fast access to assignments by residue number
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typedef std::map< core::Size, PeakAssignments > protocols::noesy_assign::PeakAssignmentResidueMap::PeakAssignmentMap |
typedef std::list< PeakAssignmentOP > protocols::noesy_assign::PeakAssignmentResidueMap::PeakAssignments |
typedef utility::vector1< PeakAssignmentMap > protocols::noesy_assign::PeakAssignmentResidueMap::ResidueList |
protocols::noesy_assign::PeakAssignmentResidueMap::PeakAssignmentResidueMap | ( | ) |
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same as "assignments()" but returns BOGUS_ASSIGNMENTS if not found
Referenced by check_for_symmetric_peaks(), has(), and network_analysis2().
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References BOGUS_ASSIGNMENTS, core::sequence::end, and residues_.
void protocols::noesy_assign::PeakAssignmentResidueMap::add | ( | CrossPeakList const & | cpl | ) |
add all PeakAssignments in all Crosspeaks of list
References protocols::noesy_assign::CrossPeakList::peaks().
void protocols::noesy_assign::PeakAssignmentResidueMap::add | ( | PeakAssignmentOP const & | assignment | ) |
add individual PeakAssignment
References atoms_, protocols::cyclic_peptide::insert, and residues_.
void protocols::noesy_assign::PeakAssignmentResidueMap::add_all_atoms | ( | ResonanceList const & | rslist | ) |
add all resonances for backward compatibility in covalent-part of network-analysis
References atoms_, protocols::noesy_assign::ResonanceList::begin(), and protocols::noesy_assign::ResonanceList::end().
PeakAssignmentResidueMap::PeakAssignments const & protocols::noesy_assign::PeakAssignmentResidueMap::assignments | ( | core::Size | resi, |
core::Size | resj | ||
) | const |
get list of PeakAssignments for pair of residues — throws Exception
References protocols::noesy_assign::BOGUS_ASSIGNMENT, core::sequence::end, and residues_.
Referenced by check_for_symmetric_peaks(), network_analysis(), and remove().
PeakAssignmentResidueMap::PeakAssignments & protocols::noesy_assign::PeakAssignmentResidueMap::assignments | ( | core::Size | resi, |
core::Size | resj | ||
) |
References protocols::noesy_assign::BOGUS_ASSIGNMENT, core::sequence::end, and residues_.
void protocols::noesy_assign::PeakAssignmentResidueMap::assignments | ( | core::Size | resi, |
core::Size | resj, | ||
PeakAssignments & | collector | ||
) | const |
add assignments found between resi and resj to collector
References core::sequence::end, and residues_.
void protocols::noesy_assign::PeakAssignmentResidueMap::check_for_symmetric_peaks | ( | CrossPeakList & | cpl, |
bool | accumulate_symmetry | ||
) |
invalidate non symmetric peaks
References _assignments(), assignments(), protocols::noesy_assign::CrossPeakList::peaks(), protocols::noesy_assign::PeakAssignment::resid(), and protocols::noesy_assign::PeakAssignment::set_symmetry().
Referenced by protocols::noesy_assign::CrossPeakList::update_symmetry_score().
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subroutine to compute Nk for alpha->gamma->beta path.
References protocols::noesy_assign::PeakAssignment::atom(), protocols::noesy_assign::covalent_compliance(), protocols::noesy_assign::PeakAssignmentParameters::get_instance(), protocols::noesy_assign::sum_IntraNOE(), protocols::noesy_assign::PeakAssignmentParameters::vmax_, and protocols::noesy_assign::PeakAssignmentParameters::vmin_.
Referenced by network_analysis().
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subroutine to collect putative gammas that need to be queried due to covalent structure
References atoms_.
Referenced by network_analysis().
bool protocols::noesy_assign::PeakAssignmentResidueMap::has | ( | core::Size | resi, |
core::Size | resj | ||
) |
has some (valid or invalid) assignments between residue pair
References _assignments().
void protocols::noesy_assign::PeakAssignmentResidueMap::network_analysis | ( | Size | n_total_assignments | ) |
remove all ambiguous assignments to i,i+1 CrossPeaks.
References assignments(), compute_Nk(), fill_covalent_gammas(), residues_, core::id::NamedAtomID::rsd(), and protocols::noesy_assign::tr().
void protocols::noesy_assign::PeakAssignmentResidueMap::network_analysis2 | ( | ) |
References _assignments(), atoms_, protocols::noesy_assign::covalent_compliance(), protocols::noesy_assign::PeakAssignmentParameters::get_instance(), residues_, protocols::noesy_assign::PeakAssignment::set_network_anchoring_per_residue(), protocols::noesy_assign::sum_peak_volumes(), protocols::noesy_assign::tr(), protocols::noesy_assign::PeakAssignmentParameters::vmax_, and protocols::noesy_assign::PeakAssignmentParameters::vmin_.
void protocols::noesy_assign::PeakAssignmentResidueMap::remove | ( | PeakAssignment const & | assignment | ) |
remove individual PeakAssignment
remove assignment...
References assignments(), and protocols::noesy_assign::PeakAssignment::resid().
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References residues_.
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Referenced by add(), add_all_atoms(), fill_covalent_gammas(), and network_analysis2().
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Referenced by _assignments().
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map with resid of atom(2) as search key. per residue - a PeakAssignmentMap — all residues that are connected by an initial assignment
Referenced by _assignments(), add(), assignments(), network_analysis(), network_analysis2(), and total_residue().