#include <selfspectrumdatapoint.h>

Public Member Functions
void	fillSelfSpectrumDataPoint (const pappso::AaStringCodeMassMatching &codec_mass_matching, const DataPoint &peak1, const DataPoint &peak2)
void	fillAntiSpectrumDataPoint (double precursor_mass, const pappso::AaStringCodeMassMatching &codec_mass_matching, const DataPoint &peak1, const DataPoint &peak2)
void	setVariableModification (const pappso::AaStringCodeMassMatching &codec_mass_matching, const Aa &aa, int quantifier)

Public Attributes
bool	m_isComplement =false
double	massDelta
double	antiMassDelta
std::vector< uint32_t >	aaCodeList
std::vector< uint32_t >	antiAaCodeList

Detailed Description

Definition at line 38 of file selfspectrumdatapoint.h.

Member Function Documentation

◆ fillAntiSpectrumDataPoint()

void pappso::specself::SelfSpectrumDataPoint::fillAntiSpectrumDataPoint	(	double	precursor_mass,
		const pappso::AaStringCodeMassMatching &	codec_mass_matching,
		const DataPoint &	peak1,
		const DataPoint &	peak2 )

Definition at line 62 of file selfspectrumdatapoint.cpp.

{
  precursor_mass = precursor_mass + MHPLUS + MHPLUS;
  antiMassDelta  = (precursor_mass - peak1.x) - peak2.x;
 
  m_isComplement = false;
  if(std::abs(antiMassDelta) < codec_mass_matching.getPrecisionPtr()->getNominal())
    {
      m_isComplement = true;
    }
  else
    {
 
      if(antiMassDelta > 0)
        {
          antiAaCodeList = codec_mass_matching.getAaCodeFromMass(antiMassDelta);
        }
    }
}

References antiAaCodeList, antiMassDelta, pappso::AaStringCodeMassMatching::getAaCodeFromMass(), pappso::PrecisionBase::getNominal(), pappso::AaStringCodeMassMatching::getPrecisionPtr(), m_isComplement, pappso::MHPLUS(), and pappso::DataPoint::x.

◆ fillSelfSpectrumDataPoint()

void pappso::specself::SelfSpectrumDataPoint::fillSelfSpectrumDataPoint	(	const pappso::AaStringCodeMassMatching &	codec_mass_matching,
		const DataPoint &	peak1,
		const DataPoint &	peak2 )

Definition at line 38 of file selfspectrumdatapoint.cpp.

{
 
  massDelta = peak1.x - peak2.x;
 
  // qDebug() << massDelta;
  if(massDelta > 0)
    {
      aaCodeList = codec_mass_matching.getAaCodeFromMass(massDelta);
    }
  // m_targetMzSum = m_precursorMass + pappso::MHPLUS + pappso::MHPLUS;
  // double precusorBion = m_targetMzSum - pappso::MASSH2O - pappso::MPROTIUM;
  // if peak2 is the other ion suite (Y <=> B)
  antiMassDelta = 0;
  antiAaCodeList.clear();
 
  // qDebug();
}

References aaCodeList, antiAaCodeList, antiMassDelta, pappso::AaStringCodeMassMatching::getAaCodeFromMass(), massDelta, and pappso::DataPoint::x.

◆ setVariableModification()

void pappso::specself::SelfSpectrumDataPoint::setVariableModification	(	const pappso::AaStringCodeMassMatching &	codec_mass_matching,
		const Aa &	aa,
		int	quantifier )

Definition at line 88 of file selfspectrumdatapoint.cpp.

{
 
  if(massDelta > 0)
    {
      std::vector<uint32_t> new_code_list =
        codec_mass_matching.getAaCodeFromMassWearingModification(massDelta, aa, quantifier);
      std::copy(new_code_list.begin(), new_code_list.end(), std::back_inserter(aaCodeList));
    }
  if(antiMassDelta > 0)
    {
      std::vector<uint32_t> new_code_list =
        codec_mass_matching.getAaCodeFromMassWearingModification(antiMassDelta, aa, quantifier);
      std::copy(new_code_list.begin(), new_code_list.end(), std::back_inserter(antiAaCodeList));
    }
}