Class to represent a mass spectrum. More...

#include <massspectrum.h>

Inheritance diagram for pappso::MassSpectrum:

Public Member Functions
	MassSpectrum ()

	MassSpectrum (std::vector< std::pair< pappso_double, pappso_double > > &data_point_vector)

	MassSpectrum (std::vector< DataPoint > &data_point_vector)

	MassSpectrum (const MapTrace &other)

	MassSpectrum (const Trace &other)

	MassSpectrum (Trace &&other)

	MassSpectrum (const MassSpectrum &other)

	MassSpectrum (MassSpectrum &&other)

virtual	~MassSpectrum ()

virtual MassSpectrum &	operator= (const MassSpectrum &other)

virtual MassSpectrum &	operator= (MassSpectrum &&other)

MassSpectrumSPtr	makeMassSpectrumSPtr () const

MassSpectrumCstSPtr	makeMassSpectrumCstSPtr () const

virtual MassSpectrum &	massSpectrumFilter (const MassSpectrumFilterInterface &filter) final
	apply a filter on this MassSpectrum More...

pappso_double	totalIonCurrent () const
	Compute the total ion current of this mass spectrum. More...

pappso_double	tic () const
	Compute the total ion current of this mass spectrum. More...

pappso_double	tic (double mzStart, double mzEnd)

const DataPoint &	maxIntensityDataPoint () const
	Find the DataPoint instance having the greatest intensity (y) value. More...

const DataPoint &	minIntensityDataPoint () const
	Find the DataPoint instance having the smallest intensity (y) value. More...

void	sortMz ()
	Sort the DataPoint instances of this spectrum. More...

bool	equals (const MassSpectrum &other, PrecisionPtr precision) const
	Tells if `this` MassSpectrum is equal to `massSpectrum`. More...

MassSpectrum	filterSum (const MzRange &mass_range) const

void	debugPrintValues () const

Public Member Functions inherited from pappso::Trace
	Trace ()

	Trace (const std::vector< pappso_double > &xVector, const std::vector< pappso_double > &yVector)

	Trace (const std::vector< std::pair< pappso_double, pappso_double > > &dataPoints)

	Trace (const std::vector< DataPoint > &dataPoints)

	Trace (const std::vector< DataPoint > &&dataPoints)

	Trace (const MapTrace &map_trace)

	Trace (const Trace &other)

	Trace (const Trace &&other)

virtual	~Trace ()

size_t	initialize (const std::vector< pappso_double > &xVector, const std::vector< pappso_double > &yVector)

size_t	initialize (const Trace &other)

size_t	initialize (const std::map< pappso_double, pappso_double > &map)

virtual Trace &	operator= (const Trace &x)

virtual Trace &	operator= (Trace &&x)

TraceSPtr	makeTraceSPtr () const

TraceCstSPtr	makeTraceCstSPtr () const

std::vector< pappso_double >	xValues () const

std::vector< pappso_double >	yValues () const

std::map< pappso_double, pappso_double >	toMap () const

DataPoint	containsX (pappso_double value, PrecisionPtr precision_p=nullptr) const

const DataPoint &	minYDataPoint () const

const DataPoint &	maxYDataPoint () const

pappso_double	minY () const

pappso_double	maxY () const

pappso_double	maxY (double mzStart, double mzEnd) const

pappso_double	sumY () const

pappso_double	sumY (double mzStart, double mzEnd) const

void	sortX ()

void	sortY ()

void	unique ()

virtual Trace &	filter (const FilterInterface &filter) final
	apply a filter on this trace More...

QString	toString () const

std::vector< DataPoint >::const_iterator	dataPointCstIteratorWithX (pappso_double value) const
	find datapoint with exactly x value More...

Additional Inherited Members
Protected Member Functions inherited from pappso::Trace
std::size_t	dataPointIndexWithX (pappso_double value) const

std::vector< DataPoint >::iterator	dataPointIteratorWithX (pappso_double value)

Detailed Description

Class to represent a mass spectrum.

A mass spectrum is a collection of DataPoint instances. Moreover, it has internal data that represent the context of the acquisition of the data: retention time and drift time (if the experiment was an ion mobility mass spectrometry experiment).

A MassSpectrum cannot perform combinations. For combination of mass spectra, the class to use is MassSpectrumCombinator.

Definition at line 70 of file massspectrum.h.

Constructor & Destructor Documentation

◆ MassSpectrum() [1/8]

pappso::MassSpectrum::MassSpectrum ( )

Definition at line 55 of file massspectrum.cpp.

56{

57}

◆ MassSpectrum() [2/8]

pappso::MassSpectrum::MassSpectrum ( std::vector< std::pair< pappso_double, pappso_double > > & data_point_vector )

Definition at line 60 of file massspectrum.cpp.

  : Trace::Trace(data_point_vector)
{
}

◆ MassSpectrum() [3/8]

pappso::MassSpectrum::MassSpectrum ( std::vector< DataPoint > & data_point_vector )

Definition at line 66 of file massspectrum.cpp.

  : Trace::Trace(data_point_vector)
{
}

◆ MassSpectrum() [4/8]

pappso::MassSpectrum::MassSpectrum ( const MapTrace & other )

Definition at line 75 of file massspectrum.cpp.

                                                : Trace(other)
{
}

◆ MassSpectrum() [5/8]

pappso::MassSpectrum::MassSpectrum ( const Trace & other )

Definition at line 71 of file massspectrum.cpp.

                                             : Trace(other)
{
}

◆ MassSpectrum() [6/8]

pappso::MassSpectrum::MassSpectrum ( Trace && other )

Definition at line 80 of file massspectrum.cpp.

                                        : Trace(std::move(other))
{
}

◆ MassSpectrum() [7/8]

pappso::MassSpectrum::MassSpectrum ( const MassSpectrum & other )

Definition at line 85 of file massspectrum.cpp.

                                                    : Trace(other)
{
  // qDebug() << __FILE__ << "@" << __LINE__ << __FUNCTION__ << "()";
}

◆ MassSpectrum() [8/8]

pappso::MassSpectrum::MassSpectrum ( MassSpectrum && other )

Definition at line 91 of file massspectrum.cpp.

                                               : Trace(std::move(other))
{
  // Specify std::move so that && reference is passed to the Trace constructor
  // that takes std::vector<DataPoint> && as rvalue reference.
 
  // qDebug() << __FILE__ << "@" << __LINE__ << __FUNCTION__ << "()"
  //<< "Moving MassSpectrum::MassSpectrum(MassSpectrum &&)";
}

◆ ~MassSpectrum()

pappso::MassSpectrum::~MassSpectrum ( )

virtual

Definition at line 101 of file massspectrum.cpp.

102{

103}

Member Function Documentation

◆ debugPrintValues()

void pappso::MassSpectrum::debugPrintValues ( ) const

Definition at line 327 of file massspectrum.cpp.

{
 
  qDebug() << __FILE__ << " " << __FUNCTION__ << " " << __LINE__ << size();
  for(std::size_t i = 0; i < size(); i++)
    {
      qDebug() << __FILE__ << " " << __FUNCTION__ << " " << __LINE__;
      qDebug() << "mz = " << this->operator[](i).x
               << ", int = " << this->operator[](i).y;
    }
 
  qDebug() << __FILE__ << " " << __FUNCTION__ << " " << __LINE__;
}

◆ equals()

bool pappso::MassSpectrum::equals	(	const MassSpectrum &	other,
		PrecisionPtr	precision
	)		const

Tells if this MassSpectrum is equal to massSpectrum.

To compare this to massSpectrum, a tolerance is applied to both the x and y values, that is defined using precision.

Parameters

massSpectrum	Mass spectrum to compare to `this`.
precision	Precision to be used to perform the comparison of the x and y values of the data points in `this` and \massSpectrum mass spectra.

Definition at line 218 of file massspectrum.cpp.

{
  if(size() != other.size())
    {
      qDebug() << __FILE__ << "@" << __LINE__ << __FUNCTION__ << "()"
               << "The other mass spectrum size is not equal to *this size"
               << "*this size:" << size() << "trace size:" << other.size();
 
      return false;
    }
 
  PrecisionPtr precint = PrecisionFactory::getPpmInstance(10);
 
  auto trace_it = other.begin();
 
  for(auto &&data_point : *this)
    {
      qDebug() << "first:" << data_point.x << "," << data_point.y
               << " second:" << trace_it->x << "," << trace_it->y;
 
      if(!MzRange(data_point.x, precision).contains(trace_it->x))
        {
          qDebug() << "x:" << data_point.x << " != " << trace_it->x;
          return false;
        }
 
      if(!MzRange(data_point.y, precint).contains(trace_it->y))
        {
          qDebug() << "y:" << data_point.y << " != " << trace_it->y;
          return false;
        }
 
      trace_it++;
    }
 
  return true;
}

References pappso::MzRange::contains(), and pappso::PrecisionFactory::getPpmInstance().

◆ filterSum()

MassSpectrum pappso::MassSpectrum::filterSum ( const MzRange & mass_range ) const

Definition at line 258 of file massspectrum.cpp.

{
  MassSpectrum massSpectrum;
 
  std::vector<DataPoint>::const_iterator it    = begin();
  std::vector<DataPoint>::const_iterator itEnd = end();
 
  std::vector<DataPoint>::const_reverse_iterator itRev    = rbegin();
  std::vector<DataPoint>::const_reverse_iterator itRevEnd = rend();
 
  pappso_double lower = range.lower();
  pappso_double upper = range.upper();
 
  while((it != itEnd) && (it->x <= itRev->x) && (itRev != itRevEnd))
    {
      pappso_double sumX = it->x + itRev->x;
 
      if(sumX < lower)
        {
          it++;
        }
      else if(sumX > upper)
        {
          itRev++;
        }
      else
        {
          massSpectrum.push_back(*it);
          massSpectrum.push_back(*itRev);
 
          std::vector<DataPoint>::const_reverse_iterator itRevIn = itRev;
          itRevIn++;
 
          // FIXME Attention buggy code FR 20180626.
          sumX = it->x + itRevIn->x;
          while((sumX > lower) && (it->x <= itRevIn->x) &&
                (itRevIn != itRevEnd))
            {
              sumX = it->x + itRevIn->x;
              // trace.push_back(*it);
              massSpectrum.push_back(*itRevIn);
              itRevIn++;
            }
          it++;
        }
    }
 
  // Sort all the data points in increasing order by x
  std::sort(massSpectrum.begin(),
            massSpectrum.end(),
            [](const DataPoint &a, const DataPoint &b) { return (a.x < b.x); });
 
  // Remove all the but the first element of a series of elements that are
  // considered equal. Sort of deduplication.
  std::vector<DataPoint>::iterator itEndFix =
    std::unique(massSpectrum.begin(),
                massSpectrum.end(),
                [](const DataPoint &a, const DataPoint &b) {
                  // Return true if both elements should be considered equal.
                  return (a.x == b.x) && (a.y == b.y);
                });
 
  massSpectrum.resize(std::distance(massSpectrum.begin(), itEndFix));
 
  return massSpectrum;
}

References pappso::a, pappso::b, pappso::MzRange::lower(), and pappso::MzRange::upper().

◆ makeMassSpectrumCstSPtr()

MassSpectrumCstSPtr pappso::MassSpectrum::makeMassSpectrumCstSPtr ( ) const

Definition at line 132 of file massspectrum.cpp.

{
  return std::make_shared<const MassSpectrum>(*this);
}

◆ makeMassSpectrumSPtr()

MassSpectrumSPtr pappso::MassSpectrum::makeMassSpectrumSPtr ( ) const

Definition at line 125 of file massspectrum.cpp.

{
  return std::make_shared<MassSpectrum>(*this);
}

Referenced by pappso::PwizMsRunReader::qualifiedMassSpectrumFromPwizSpectrumPtr(), and pappso::XyMsRunReader::qualifiedMassSpectrumFromXyMSDataFile().

◆ massSpectrumFilter()

MassSpectrum & pappso::MassSpectrum::massSpectrumFilter ( const MassSpectrumFilterInterface & filter )

finalvirtual

apply a filter on this MassSpectrum

Parameters

filter to process the MassSpectrum

Returns: reference on the modified MassSpectrum

Definition at line 401 of file massspectrum.cpp.

{
  return filter.filter(*this);
}

References pappso::Trace::filter().

Referenced by pappso::XtandemSpectrumProcess::process().

◆ maxIntensityDataPoint()

const DataPoint & pappso::MassSpectrum::maxIntensityDataPoint ( ) const

Find the DataPoint instance having the greatest intensity (y) value.

Returns: <const DataPoint &> The data point having the maximum intensity (y) value of the whole mass spectrum.

Definition at line 177 of file massspectrum.cpp.

{
  return Trace::maxYDataPoint();
}

References pappso::Trace::maxYDataPoint().

◆ minIntensityDataPoint()

const DataPoint & pappso::MassSpectrum::minIntensityDataPoint ( ) const

Find the DataPoint instance having the smallest intensity (y) value.

Returns: <const DataPoint &> The data point having the minimum intensity (y) value of the whole mass spectrum.

Definition at line 189 of file massspectrum.cpp.

{
  return Trace::minYDataPoint();
}

References pappso::Trace::minYDataPoint().

◆ operator=() [1/2]

MassSpectrum & pappso::MassSpectrum::operator= ( const MassSpectrum & other )

virtual

Definition at line 107 of file massspectrum.cpp.

{
  // qDebug() << __FILE__ << "@" << __LINE__ << __FUNCTION__ << " ()";
 
  assign(other.begin(), other.end());
  return *this;
}

◆ operator=() [2/2]

MassSpectrum & pappso::MassSpectrum::operator= ( MassSpectrum && other )

virtual

Definition at line 117 of file massspectrum.cpp.

{
  vector<DataPoint>::operator=(std::move(other));
  return *this;
}

◆ sortMz()

void pappso::MassSpectrum::sortMz ( )

Sort the DataPoint instances of this spectrum.

The DataPoint instances are sorted according to the x value (the m/z value) and in increasing order.

Definition at line 201 of file massspectrum.cpp.

{
  Trace::sortX();
}

References pappso::Trace::sortX().

Referenced by pappso::MzIntegrationParams::createDataBasedBins(), and pappso::PwizMsRunReader::qualifiedMassSpectrumFromPwizSpectrumPtr().

◆ tic() [1/2]

pappso_double pappso::MassSpectrum::tic ( ) const

Compute the total ion current of this mass spectrum.

Convenience function that returns totalIonCurrent();

Definition at line 158 of file massspectrum.cpp.

{
  return totalIonCurrent();
}

References totalIonCurrent().

◆ tic() [2/2]

pappso_double pappso::MassSpectrum::tic	(	double	mzStart,
		double	mzEnd
	)

Definition at line 165 of file massspectrum.cpp.

{
  return Trace::sumY(mzStart, mzEnd);
}

References pappso::Trace::sumY().

◆ totalIonCurrent()

pappso_double pappso::MassSpectrum::totalIonCurrent ( ) const

Compute the total ion current of this mass spectrum.

The sum of all the separate ion currents carried by the ions of different m/z contributing to a complete mass massSpectrum or in a specified m/z range of a mass massSpectrum. MS:1000285

Returns: <pappso_double> The total ion current.

Definition at line 147 of file massspectrum.cpp.

{
  return Trace::sumY();
}

References pappso::Trace::sumY().

Referenced by tic().

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

pappsomspp/massspectrum/massspectrum.h
pappsomspp/massspectrum/massspectrum.cpp

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MassSpectrum() [1/8]

◆ MassSpectrum() [2/8]

◆ MassSpectrum() [3/8]

◆ MassSpectrum() [4/8]

◆ MassSpectrum() [5/8]

◆ MassSpectrum() [6/8]

◆ MassSpectrum() [7/8]

◆ MassSpectrum() [8/8]

◆ ~MassSpectrum()

Member Function Documentation

◆ debugPrintValues()

◆ equals()

◆ filterSum()

◆ makeMassSpectrumCstSPtr()

◆ makeMassSpectrumSPtr()

◆ massSpectrumFilter()

◆ maxIntensityDataPoint()

◆ minIntensityDataPoint()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ sortMz()

◆ tic() [1/2]

◆ tic() [2/2]

◆ totalIonCurrent()