| OpenMS 2.5.0

Public Types | Public Member Functions | Public Attributes | List of all members
FeatureFinderAlgorithmPickedHelperStructs::MassTraces Struct Reference

Helper struct for a collection of mass traces used in FeatureFinderAlgorithmPicked. More...

`#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/FeatureFinderAlgorithmPickedHelperStructs.h>`

Inheritance diagram for FeatureFinderAlgorithmPickedHelperStructs::MassTraces:

## Public Types

typedef std::vector< MassTrace > | privvec
typedef privvec::iterator | iterator
typedef privvec::const_iterator | const_iterator

## Public Member Functions

| MassTraces ()
| Constructor. More...
Size | getPeakCount () const
| Returns the peak count of all traces. More...
bool | isValid (double seed_mz, double trace_tolerance)
| Checks if still valid (seed still contained and enough traces) More...
Size | getTheoreticalmaxPosition () const
| Returns the theoretical maximum trace index. More...
void | updateBaseline ()
| Sets the baseline to the lowest contained peak of the trace. More...
std::pair< double, double > | getRTBounds () const
| Returns the RT boundaries of the mass traces. More...
void | computeIntensityProfile (std::list< std::pair< double, double > > &intensity_profile) const
| Computes a flat representation of MassTraces, i.e., a single intensity value for each point in RT. The flattened representation is comparable to the TIC of the MassTraces. More...

## Public Attributes

Size | max_trace
| Maximum intensity trace. More...
double | baseline
| Estimated baseline in the region of the feature (used for the fit) More...

## Detailed Description

Helper struct for a collection of mass traces used in FeatureFinderAlgorithmPicked.

## Member Typedef Documentation

## ◆ const_iterator

typedef privvec::const_iterator const_iterator

## ◆ iterator

typedef privvec::iterator iterator

## ◆ privvec

typedef std::vector<MassTrace> privvec

## Constructor & Destructor Documentation

## ◆ MassTraces()

MassTraces | ( |  | ) |

Constructor.

## Member Function Documentation

## ◆ computeIntensityProfile()

void computeIntensityProfile | ( | std::list< std::pair< double, double > > & | intensity_profile | ) | const

Computes a flat representation of MassTraces, i.e., a single intensity value for each point in RT. The flattened representation is comparable to the TIC of the MassTraces.

Parameters

  intensity_profile | An empty std::list of pair<double, double> that will be filled. The first element of the pair holds the RT value, the second value the sum of intensities of all peaks in the different mass traces with this specific RT.

## ◆ getPeakCount()

Size getPeakCount | ( |  | ) | const

Returns the peak count of all traces.

## ◆ getRTBounds()

std::pair<double, double> getRTBounds | ( |  | ) | const

Returns the RT boundaries of the mass traces.

Exceptions

  Exception::Precondition | is thrown if there are no mass traces (not only in debug mode)

## ◆ getTheoreticalmaxPosition()

Size getTheoreticalmaxPosition | ( |  | ) | const

Returns the theoretical maximum trace index.

Exceptions

  Exception::Precondition | is thrown if there are no mass traces (not only in debug mode)

## ◆ isValid()

bool isValid | ( | double | seed_mz,
|  | double | trace_tolerance
| ) |  |

Checks if still valid (seed still contained and enough traces)

## ◆ updateBaseline()

void updateBaseline | ( |  | ) |

Sets the baseline to the lowest contained peak of the trace.

## Member Data Documentation

## ◆ baseline

double baseline

Estimated baseline in the region of the feature (used for the fit)

## ◆ max_trace

Size max_trace

Maximum intensity trace.