libpappsomspp
Library for mass spectrometry
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#include <aamodification.h>
Public Member Functions | |
AaModification (AaModification &&toCopy) | |
const QString & | getAccession () const |
const QString & | getName () const |
~AaModification () | |
pappso_double | getMass () const |
int | getNumberOfAtom (AtomIsotopeSurvey atom) const override final |
get the number of atom C, O, N, H in the molecule More... | |
int | getNumberOfIsotope (Isotope isotope) const override final |
get the number of isotopes C13, H2, O17, O18, N15, S33, S34, S36 in the molecule More... | |
bool | isInternal () const |
Static Public Member Functions | |
static AaModificationP | getInstance (const QString &accession) |
static AaModificationP | getInstance (const OboPsiModTerm &oboterm) |
static AaModificationP | getInstanceMutation (const QChar &mut_from, const QChar &mut_to) |
get a fake modification coding a mutation from an amino acid to an other More... | |
static AaModificationP | getInstanceXtandemMod (const QString &type, pappso_double mass, const PeptideSp &peptide_sp, unsigned int position) |
static AaModificationP | getInstanceCustomizedMod (pappso_double modificationMass) |
Protected Member Functions | |
void | setDiffFormula (const QString &diff_formula) |
void | setXrefOrigin (const QString &origin) |
set list of amino acid on which this modification takes place More... | |
Protected Attributes | |
const QString | m_accession |
QString | m_name |
Private Types | |
using | MapAccessionModifications = std::map< QString, AaModificationP > |
Private Member Functions | |
AaModification (const QString &accession, pappso_double mass) | |
void | calculateMassFromChemicalComponents () |
Static Private Member Functions | |
static AaModificationP | createInstance (const QString &saccession) |
static AaModificationP | createInstance (const OboPsiModTerm &term) |
static AaModificationP | createInstanceMutation (const Aa &aa_from, const Aa &aa_to) |
Private Attributes | |
pappso_double | m_mass |
QString | m_origin |
std::map< AtomIsotopeSurvey, int > | m_atomCount |
std::map< Isotope, int > | m_mapIsotope |
Static Private Attributes | |
static MapAccessionModifications | m_mapAccessionModifications |
static QMutex | m_mutex |
Definition at line 56 of file aamodification.h.
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private |
Definition at line 71 of file aamodification.h.
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Definition at line 56 of file aamodification.cpp.
References pappso::C13, m_atomCount, and m_mapIsotope.
Referenced by createInstance(), createInstanceMutation(), and getInstanceCustomizedMod().
pappso::AaModification::AaModification | ( | AaModification && | toCopy | ) |
pappso::AaModification::~AaModification | ( | ) |
Definition at line 85 of file aamodification.cpp.
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private |
Definition at line 286 of file aamodification.cpp.
References pappso::C13, pappso::DIFFC12C13(), pappso::DIFFH1H2(), pappso::DIFFN14N15(), pappso::DIFFO16O17(), pappso::DIFFO16O18(), pappso::DIFFS32S33(), pappso::DIFFS32S34(), pappso::DIFFS32S36(), m_accession, m_atomCount, m_mapIsotope, m_mass, pappso::MASSCARBON(), pappso::MASSNITROGEN(), pappso::MASSOXYGEN(), pappso::MASSSULFUR(), and pappso::MPROTIUM().
Referenced by setDiffFormula().
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staticprivate |
Definition at line 109 of file aamodification.cpp.
References AaModification(), pappso::OboPsiModTerm::m_accession, pappso::OboPsiModTerm::m_diffFormula, pappso::OboPsiModTerm::m_diffMono, m_name, pappso::OboPsiModTerm::m_name, pappso::OboPsiModTerm::m_origin, setDiffFormula(), and setXrefOrigin().
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staticprivate |
Definition at line 122 of file aamodification.cpp.
References createInstanceMutation(), pappso::FilterOboPsiModSink::getOne(), pappso::OboPsiModTerm::m_accession, pappso::OboPsiModTerm::m_diffFormula, pappso::OboPsiModTerm::m_diffMono, pappso::OboPsiModTerm::m_name, pappso::MASSOXYGEN(), pappso::MPROTIUM(), and pappso::PappsoException::qwhat().
Referenced by getInstance().
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Definition at line 580 of file aamodification.cpp.
References AaModification(), pappso::AaBase::getLetter(), pappso::Aa::getMass(), pappso::Aa::getNumberOfAtom(), pappso::last, m_atomCount, and m_name.
Referenced by createInstance(), and getInstanceMutation().
const QString & pappso::AaModification::getAccession | ( | ) | const |
Definition at line 90 of file aamodification.cpp.
References m_accession.
Referenced by pappso::Aa::addAaModification(), pappso::Peptide::setInternalCterModification(), and pappso::Peptide::setInternalNterModification().
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Definition at line 412 of file aamodification.cpp.
References createInstance(), pappso::OboPsiModTerm::m_accession, m_mapAccessionModifications, and m_mutex.
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Definition at line 367 of file aamodification.cpp.
References createInstance(), m_mapAccessionModifications, m_mutex, and pappso::PappsoException::qwhat().
Referenced by pappso::Peptide::Peptide(), pappso::PeptideFragment::PeptideFragment(), pappso::PeptideFragmentIonListBase::PeptideFragmentIonListBase(), getInstanceXtandemMod(), pappso::PeptideModificatorPipeline::parseFixedModification(), pappso::PeptideModificatorPipeline::parseLabeledModification(), pappso::PeptideModificatorPipeline::parsePotentialModification(), and pappso::PeptideStrParser::parseStringToPeptide().
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Definition at line 347 of file aamodification.cpp.
References AaModification(), m_mapAccessionModifications, and m_mutex.
Referenced by pappso::PeptideStrParser::parseStringToPeptide().
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get a fake modification coding a mutation from an amino acid to an other
mut_from | orginal amino acid |
mut_to | targeted amino acid |
Definition at line 607 of file aamodification.cpp.
References createInstanceMutation(), m_mapAccessionModifications, m_mutex, and pappso::PappsoException::qwhat().
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Definition at line 435 of file aamodification.cpp.
References pappso::PrecisionFactory::getDaltonInstance(), getInstance(), and getMass().
pappso_double pappso::AaModification::getMass | ( | ) | const |
Definition at line 538 of file aamodification.cpp.
References m_mass.
Referenced by pappso::PeptideFragment::PeptideFragment(), pappso::PeptideRawFragmentMasses::PeptideRawFragmentMasses(), and getInstanceXtandemMod().
const QString & pappso::AaModification::getName | ( | ) | const |
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finaloverridevirtual |
get the number of atom C, O, N, H in the molecule
Implements pappso::AtomNumberInterface.
Definition at line 545 of file aamodification.cpp.
References m_atomCount.
Referenced by pappso::PeptideFragment::getNumberOfAtom().
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finaloverridevirtual |
get the number of isotopes C13, H2, O17, O18, N15, S33, S34, S36 in the molecule
Implements pappso::AtomNumberInterface.
Definition at line 554 of file aamodification.cpp.
References m_mapIsotope.
bool pappso::AaModification::isInternal | ( | ) | const |
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Definition at line 186 of file aamodification.cpp.
References pappso::C13, calculateMassFromChemicalComponents(), m_atomCount, and m_mapIsotope.
Referenced by createInstance().
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set list of amino acid on which this modification takes place
Definition at line 179 of file aamodification.cpp.
References m_origin.
Referenced by createInstance().
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Definition at line 77 of file aamodification.h.
Referenced by calculateMassFromChemicalComponents(), getAccession(), and isInternal().
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Definition at line 61 of file aamodification.h.
Referenced by AaModification(), calculateMassFromChemicalComponents(), createInstanceMutation(), getNumberOfAtom(), and setDiffFormula().
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Definition at line 72 of file aamodification.h.
Referenced by getInstance(), getInstanceCustomizedMod(), and getInstanceMutation().
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Definition at line 62 of file aamodification.h.
Referenced by AaModification(), calculateMassFromChemicalComponents(), getNumberOfIsotope(), and setDiffFormula().
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Definition at line 59 of file aamodification.h.
Referenced by calculateMassFromChemicalComponents(), and getMass().
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Definition at line 74 of file aamodification.h.
Referenced by getInstance(), getInstanceCustomizedMod(), and getInstanceMutation().
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Definition at line 78 of file aamodification.h.
Referenced by createInstance(), createInstanceMutation(), and getName().
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Definition at line 60 of file aamodification.h.
Referenced by AaModification(), and setXrefOrigin().