collection of integer code for each amino acid 0 => null 1 to 20 => amino acid sorted by there mass (lower to higher). Leucine is replaced by Isoleucine More...

#include <aacode.h>

Public Member Functions
	AaCode ()

	AaCode (const AaCode &other)

	~AaCode ()

uint8_t	getAaCode (char aa_letter) const
	get the integer code of an amino acid with the one letter code

uint8_t	getAaCode (pappso::Enums::AminoAcidChar aa) const
	get the integer code of an amino acid enum

uint8_t	getAaCodeByMass (double mass, PrecisionPtr precision) const
	get the integer code of an amino acid given a mass and a precision

const Aa &	getAa (char aa_letter) const
	get the Aa object from the one letter code

const Aa &	getAa (uint8_t aa_code) const
	get the Aa object from the amino acid integer code

double	getMass (uint8_t aa_code) const
	get the mass of the amino acid given its integer code the amino acid can bear some modification (if addAaModification function was used)

double	getMass (char aa_letter) const

void	addAaModification (char aa_letter, AaModificationP aaModification)
	add a modification on an amino acid for example carbamido on C

std::size_t	getSize () const

const std::vector< Aa > &	getAaCollection () const

Private Member Functions
void	updateNumbers ()
	give a number (the code) to each amino acid sorted by mass

void	updateMass ()
	update mass cache

Private Attributes
std::vector< uint8_t >	m_asciiTable

std::vector< Aa >	m_aaCollection

std::vector< double >	m_massCollection

pappso::Aa	m_leucine = Aa('L')

Detailed Description

collection of integer code for each amino acid 0 => null 1 to 20 => amino acid sorted by there mass (lower to higher). Leucine is replaced by Isoleucine

Definition at line 43 of file aacode.h.

Constructor & Destructor Documentation

◆ AaCode() [1/2]

AaCode::AaCode ( )

Default constructor

Definition at line 34 of file aacode.cpp.

{
  m_asciiTable.resize(90, 0);
 
  m_aaCollection.push_back(Aa('A'));
  m_aaCollection.push_back(Aa('C'));
  m_aaCollection.push_back(Aa('D'));
  m_aaCollection.push_back(Aa('E'));
  m_aaCollection.push_back(Aa('F'));
  m_aaCollection.push_back(Aa('G'));
  m_aaCollection.push_back(Aa('H'));
  m_aaCollection.push_back(Aa('I'));
  m_aaCollection.push_back(Aa('K'));
  m_aaCollection.push_back(Aa('M'));
  m_aaCollection.push_back(Aa('N'));
  m_aaCollection.push_back(Aa('P'));
  m_aaCollection.push_back(Aa('Q'));
  m_aaCollection.push_back(Aa('R'));
  m_aaCollection.push_back(Aa('S'));
  m_aaCollection.push_back(Aa('T'));
  m_aaCollection.push_back(Aa('V'));
  m_aaCollection.push_back(Aa('W'));
  m_aaCollection.push_back(Aa('Y'));
 
  updateNumbers();
}

References m_aaCollection, m_asciiTable, and updateNumbers().

◆ AaCode() [2/2]

pappso::AaCode::AaCode ( const AaCode & other )

Default copy constructor

Definition at line 61 of file aacode.cpp.

{
 
  m_asciiTable = other.m_asciiTable;
 
  m_aaCollection = other.m_aaCollection;
}

References m_aaCollection, and m_asciiTable.

◆ ~AaCode()

AaCode::~AaCode ( )

Destructor

Definition at line 69 of file aacode.cpp.

70{

71}

Member Function Documentation

◆ addAaModification()

void pappso::AaCode::addAaModification	(	char	aa_letter,
		pappso::AaModificationP	aaModification
	)

add a modification on an amino acid for example carbamido on C

Definition at line 168 of file aacode.cpp.

{
 
  auto it = std::find_if(m_aaCollection.begin(), m_aaCollection.end(), [aa_letter](const Aa &aa) {
    if(aa.getLetter() == aa_letter)
      return true;
    return false;
  });
  if(it != m_aaCollection.end())
    {
      it->addAaModification(aaModification);
    }
  else
    {
      throw pappso::ExceptionNotFound(
        QObject::tr("error, %1 amino acid not found in m_aaCollection").arg(aa_letter));
    }
 
  updateNumbers();
}

Referenced by pappso::cbor::psm::PsmSpecPeptidOms::PsmSpecPeptidOms().

◆ getAa() [1/2]

const pappso::Aa & pappso::AaCode::getAa ( char aa_letter ) const

get the Aa object from the one letter code

Definition at line 132 of file aacode.cpp.

{
 
  if (aa_letter == 'L') return m_leucine;
  auto it = std::find_if(m_aaCollection.begin(), m_aaCollection.end(), [aa_letter](const Aa &aa) {
    if(aa.getLetter() == aa_letter)
      return true;
    return false;
  });
  if(it != m_aaCollection.end())
    {
      return *it;
    }
  throw pappso::ExceptionNotFound(
    QObject::tr("error, %1 amino acid not found in m_aaCollection").arg(aa_letter));
}

◆ getAa() [2/2]

const pappso::Aa & pappso::AaCode::getAa ( uint8_t aa_code ) const

get the Aa object from the amino acid integer code

Definition at line 151 of file aacode.cpp.

{
  if(aa_code == 0)
    {
      throw pappso::ExceptionOutOfRange(
        QObject::tr("error, 0 is null : no amino acid").arg(aa_code));
    }
  else if(aa_code > 19)
    {
      throw pappso::ExceptionOutOfRange(
        QObject::tr("error, %1 amino acid code not found in m_aaCollection").arg(aa_code));
    }
  return m_aaCollection[aa_code - 1];
}

◆ getAaCode() [1/2]

uint8_t pappso::AaCode::getAaCode ( char aa_letter ) const

get the integer code of an amino acid with the one letter code

Returns: integer 1 to 20, 0 if not found

Definition at line 81 of file aacode.cpp.

{
  // qDebug() << aa_letter << " " << (uint8_t)aa_letter;
  // qDebug() << m_asciiTable[77];
  uint8_t aa_code = m_asciiTable[aa_letter];
 
  if(aa_code == 0)
    {
      throw pappso::ExceptionOutOfRange(
        QObject::tr("getAaCode(char aa_letter) error, %1 is null : no amino acid for letter \"%2\"")
          .arg(aa_code)
          .arg(aa_letter));
    }
  else if(aa_code >= m_massCollection.size())
    {
      throw pappso::ExceptionOutOfRange(
        QObject::tr("getAaCode(char aa_letter) error, %1 amino acid code not found in "
                    "m_aaCollection for letter \"%2\"")
          .arg(aa_code)
          .arg(aa_letter));
    }
  return aa_code;
}

Referenced by pappso::ProteinIntegerCode::ProteinIntegerCode(), and pappso::specpeptidoms::SpOMSProtein::SpOMSProtein().

◆ getAaCode() [2/2]

uint8_t pappso::AaCode::getAaCode ( pappso::Enums::AminoAcidChar aa ) const

get the integer code of an amino acid enum

Returns: integer 1 to 20, 0 if not found

Definition at line 106 of file aacode.cpp.

{
 
  uint8_t aa_code = m_asciiTable[(char)aa];
 
  if(aa_code == 0)
    {
      throw pappso::ExceptionOutOfRange(
        QObject::tr("getAaCode(pappso::Enums::AminoAcidChar aa) error, %1 is null : no amino acid "
                    "for letter \"%2\"")
          .arg(aa_code)
          .arg(char(aa)));
    }
  else if(aa_code >= m_massCollection.size())
    {
      throw pappso::ExceptionOutOfRange(
        QObject::tr("getAaCode(pappso::Enums::AminoAcidChar aa) error, %1 amino acid code not "
                    "found in m_aaCollection for letter \"%2\"")
          .arg(aa_code)
          .arg(char(aa)));
    }
  return aa_code;
}

◆ getAaCodeByMass()

uint8_t pappso::AaCode::getAaCodeByMass	(	double	mass,
		pappso::PrecisionPtr	precision
	)		const

get the integer code of an amino acid given a mass and a precision

Returns: integer 1 to 20, 0 if not found

Definition at line 244 of file aacode.cpp.

{
  double delta    = precision->delta(mass);
  double mass_min = mass - delta;
  double mass_max = mass + delta;
  uint8_t aa_code = 0;
  for(uint8_t i = 1; i < m_massCollection.size(); i++)
    {
      if(m_massCollection.at(i) >= mass_min)
        {
          if(m_massCollection.at(i) <= mass_max)
            {
              aa_code = i;
            }
          break;
        }
    }
  return aa_code;
}

References pappso::PrecisionBase::delta().

◆ getAaCollection()

const std::vector< Aa > & pappso::AaCode::getAaCollection ( ) const

Definition at line 265 of file aacode.cpp.

{
  return m_aaCollection;
}

◆ getMass() [1/2]

double pappso::AaCode::getMass ( char aa_letter ) const

Definition at line 229 of file aacode.cpp.

{
  try
    {
      return m_massCollection[this->getAaCode(aa_letter)];
    }
 
  catch(const pappso::PappsoException &err)
    {
      throw pappso::PappsoException(
        QObject::tr("getMass(char aa_letter) failed :\n%1").arg(err.qwhat()));
    }
}

References pappso::PappsoException::qwhat().

◆ getMass() [2/2]

double pappso::AaCode::getMass ( uint8_t aa_code ) const

get the mass of the amino acid given its integer code the amino acid can bear some modification (if addAaModification function was used)

Definition at line 223 of file aacode.cpp.

{
  return m_massCollection[aa_code];
}

Referenced by pappso::specpeptidoms::SpOMSProtein::SpOMSProtein(), and pappso::specpeptidoms::SemiGlobalAlignment::getPotentialMassErrors().

◆ getSize()

std::size_t pappso::AaCode::getSize ( ) const

Definition at line 74 of file aacode.cpp.

{
  return 19;
}

Referenced by pappso::AaStringCodec::AaStringCodec(), pappso::AaStringCodeMassMatching::AaStringCodeMassMatching(), pappso::AaStringCodeMassMatching::AaStringCodeMassMatching(), pappso::specpeptidoms::SpOMSSpectrum::SpOMSSpectrum(), and pappso::specpeptidoms::SpOMSSpectrum::SpOMSSpectrum().

◆ updateMass()

void pappso::AaCode::updateMass ( )

private

update mass cache

Definition at line 211 of file aacode.cpp.

{
  m_massCollection.resize(1);
 
  for(const Aa &aa : m_aaCollection)
    {
      m_massCollection.push_back(aa.getMass());
    }
}

◆ updateNumbers()

void pappso::AaCode::updateNumbers ( )

private

give a number (the code) to each amino acid sorted by mass

Definition at line 191 of file aacode.cpp.

{
 
  std::sort(m_aaCollection.begin(), m_aaCollection.end(), [](const Aa &aa1, const Aa &aa2) {
    return aa1.getMass() < aa2.getMass();
  });
 
  std::size_t n = 1;
  for(const Aa &aa : m_aaCollection)
    {
      // qDebug() << aa.getLetter() << " " << n;
      m_asciiTable[aa.getLetter()] = n;
      n++;
    }
  m_asciiTable['L'] = m_asciiTable['I'];
 
  updateMass();
}

Referenced by AaCode().

Member Data Documentation

◆ m_aaCollection

std::vector<Aa> pappso::AaCode::m_aaCollection

private

Definition at line 112 of file aacode.h.

Referenced by AaCode(), and AaCode().

◆ m_asciiTable

std::vector<uint8_t> pappso::AaCode::m_asciiTable

private

Definition at line 110 of file aacode.h.

Referenced by AaCode(), and AaCode().

◆ m_leucine

pappso::Aa pappso::AaCode::m_leucine = Aa('L')

private

Definition at line 115 of file aacode.h.

◆ m_massCollection

std::vector<double> pappso::AaCode::m_massCollection

private

Definition at line 113 of file aacode.h.

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

pappsomspp/core/amino_acid/aacode.h
pappsomspp/core/amino_acid/aacode.cpp

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ AaCode() [1/2]

◆ AaCode() [2/2]

◆ ~AaCode()

Member Function Documentation

◆ addAaModification()

◆ getAa() [1/2]

◆ getAa() [2/2]

◆ getAaCode() [1/2]

◆ getAaCode() [2/2]

◆ getAaCodeByMass()

◆ getAaCollection()

◆ getMass() [1/2]

◆ getMass() [2/2]

◆ getSize()

◆ updateMass()

◆ updateNumbers()

Member Data Documentation

◆ m_aaCollection

◆ m_asciiTable

◆ m_leucine

◆ m_massCollection