pappso::AaCode Class Reference

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 More...
uint8_t	getAaCodeByMass (double mass, PrecisionPtr precision) const
	get the integer code of an amino acid given a mass and a precision More...
const Aa &	getAa (char aa_letter) const
	get the Aa object from the one letter code More...
const Aa &	getAa (uint8_t aa_code) const
	get the Aa object from the amino acid integer code More...
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) More...
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 More...
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 More...
void	updateMass ()
	update mass cache More...

Private Attributes
std::vector< uint8_t >	m_asciiTable
std::vector< Aa >	m_aaCollection
std::vector< double >	m_massCollection

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.

{
}

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 124 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 89 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())
    {
      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 107 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()

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];
  return m_asciiTable[aa_letter];
}

Referenced by pappso::ProteinIntegerCode::ProteinIntegerCode().

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 191 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 212 of file aacode.cpp.

{
  return m_aaCollection;
}

getMass() [1/2]

double pappso::AaCode::getMass

(

char

aa_letter

)

const

Definition at line 185 of file aacode.cpp.

{
  return m_massCollection[this->getAaCode(aa_letter)];
}

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 179 of file aacode.cpp.

{
  return m_massCollection[aa_code];
}

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(), and pappso::specpeptidoms::SpOMSSpectrum::SpOMSSpectrum().

updateMass()

void pappso::AaCode::updateMass ( )

private

update mass cache

Definition at line 167 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 147 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 107 of file aacode.h.

Referenced by AaCode().

m_asciiTable

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

private

Definition at line 105 of file aacode.h.

Referenced by AaCode().

m_massCollection

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

private

Definition at line 108 of file aacode.h.

---

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

• pappsomspp/amino_acid/aacode.h
• pappsomspp/amino_acid/aacode.cpp