OpenMS
2.6.0
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Isotope distribution approximated using linear interpolation. More...
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/IsotopeModel.h>
Public Types | |
enum | Averagines { C = 0, H, N, O, S, AVERAGINE_NUM } |
typedef InterpolationModel::CoordinateType | CoordinateType |
typedef InterpolationModel::CoordinateType | IntensityType |
Public Types inherited from InterpolationModel | |
typedef double | IntensityType |
typedef DPosition< 1 > | PositionType |
typedef double | CoordinateType |
typedef Math::LinearInterpolation< double > | LinearInterpolation |
Public Types inherited from BaseModel< 1 > | |
typedef double | IntensityType |
typedef double | CoordinateType |
typedef DPosition< D > | PositionType |
typedef DPeak< D >::Type | PeakType |
typedef std::vector< PeakType > | SamplesType |
Public Member Functions | |
IsotopeModel () | |
Default constructor. More... | |
IsotopeModel (const IsotopeModel &source) | |
copy constructor More... | |
~IsotopeModel () override | |
destructor More... | |
virtual IsotopeModel & | operator= (const IsotopeModel &source) |
assignment operator More... | |
UInt | getCharge () |
void | setOffset (CoordinateType offset) override |
set the offset of the model More... | |
CoordinateType | getOffset () |
EmpiricalFormula | getFormula () |
return the Averagine peptide formula (mass calculated from mean mass and charge – use .setParameters() to set them) More... | |
virtual void | setSamples (const EmpiricalFormula &formula) |
set sample/supporting points of interpolation More... | |
CoordinateType | getCenter () const override |
get the center of the Isotope model More... | |
const IsotopeDistribution & | getIsotopeDistribution () const |
the Isotope distribution (without widening) from the last setSamples() call More... | |
virtual void | setSamples () |
set sample/supporting points of interpolation (from base class) More... | |
Public Member Functions inherited from InterpolationModel | |
InterpolationModel () | |
Default constructor. More... | |
InterpolationModel (const InterpolationModel &source) | |
copy constructor More... | |
~InterpolationModel () override | |
destructor More... | |
virtual InterpolationModel & | operator= (const InterpolationModel &source) |
assignment operator More... | |
IntensityType | getIntensity (const PositionType &pos) const override |
access model predicted intensity at position pos More... | |
IntensityType | getIntensity (CoordinateType coord) const |
access model predicted intensity at position pos More... | |
const LinearInterpolation & | getInterpolation () const |
Returns the interpolation class. More... | |
CoordinateType | getScalingFactor () const |
get the scaling for the model More... | |
void | getSamples (SamplesType &cont) const override |
get reasonable set of samples from the model (i.e. for printing) More... | |
virtual void | setSamples () |
set sample/supporting points of interpolation wrt params. More... | |
void | setInterpolationStep (CoordinateType interpolation_step) |
Set the interpolation step for the linear interpolation of the model. More... | |
void | setScalingFactor (CoordinateType scaling) |
Public Member Functions inherited from BaseModel< 1 > | |
BaseModel () | |
Default constructor. More... | |
BaseModel (const BaseModel &source) | |
copy constructor More... | |
~BaseModel () override | |
Destructor. More... | |
virtual BaseModel & | operator= (const BaseModel &source) |
assignment operator More... | |
void | registerChildren () |
void | registerChildren () |
virtual IntensityType | getIntensity (const PositionType &pos) const=0 |
access model predicted intensity at position pos More... | |
virtual bool | isContained (const PositionType &pos) const |
check if position pos is part of the model regarding the models cut-off. More... | |
void | fillIntensity (PeakType &peak) const |
Convenience function to set the intensity of a peak to the predicted intensity at its current position, calling virtual void getIntensity(). More... | |
void | fillIntensities (PeakIterator begin, PeakIterator end) const |
Convenience function that applies fillIntensity() to an iterator range. More... | |
virtual IntensityType | getCutOff () const |
get cutoff value More... | |
virtual void | setCutOff (IntensityType cut_off) |
set cutoff value More... | |
virtual void | getSamples (std::ostream &os) |
fill stream with reasonable set of samples from the model (i.e. for printing) More... | |
Public Member Functions inherited from DefaultParamHandler | |
DefaultParamHandler (const String &name) | |
Constructor with name that is displayed in error messages. More... | |
DefaultParamHandler (const DefaultParamHandler &rhs) | |
Copy constructor. More... | |
virtual | ~DefaultParamHandler () |
Destructor. More... | |
virtual DefaultParamHandler & | operator= (const DefaultParamHandler &rhs) |
Assignment operator. More... | |
virtual bool | operator== (const DefaultParamHandler &rhs) const |
Equality operator. More... | |
void | setParameters (const Param ¶m) |
Sets the parameters. More... | |
const Param & | getParameters () const |
Non-mutable access to the parameters. More... | |
const Param & | getDefaults () const |
Non-mutable access to the default parameters. More... | |
const String & | getName () const |
Non-mutable access to the name. More... | |
void | setName (const String &name) |
Mutable access to the name. More... | |
const std::vector< String > & | getSubsections () const |
Non-mutable access to the registered subsections. More... | |
Static Public Member Functions | |
static BaseModel< 1 > * | create () |
create new IsotopeModel object (needed by Factory) More... | |
static const String | getProductName () |
name of the model (needed by Factory) More... | |
Static Public Member Functions inherited from BaseModel< 1 > | |
static void | registerChildren () |
register all derived classes here (implemented in file BaseModel_impl.h) More... | |
Static Public Member Functions inherited from DefaultParamHandler | |
static void | writeParametersToMetaValues (const Param &write_this, MetaInfoInterface &write_here, const String &prefix="") |
Writes all parameters to meta values. More... | |
Protected Member Functions | |
void | updateMembers_ () override |
This method is used to update extra member variables at the end of the setParameters() method. More... | |
Protected Member Functions inherited from BaseModel< 1 > | |
void | updateMembers_ () override |
This method is used to update extra member variables at the end of the setParameters() method. More... | |
Protected Member Functions inherited from DefaultParamHandler | |
void | defaultsToParam_ () |
Updates the parameters after the defaults have been set in the constructor. More... | |
Protected Attributes | |
CoordinateType | isotope_stdev_ |
CoordinateType | isotope_lorentz_fwhm_ |
UInt | charge_ |
CoordinateType | mean_ |
CoordinateType | monoisotopic_mz_ |
double | averagine_ [AVERAGINE_NUM] |
Int | max_isotope_ |
double | trim_right_cutoff_ |
double | isotope_distance_ |
IsotopeDistribution | isotope_distribution_ |
Protected Attributes inherited from InterpolationModel | |
LinearInterpolation | interpolation_ |
CoordinateType | interpolation_step_ |
CoordinateType | scaling_ |
Protected Attributes inherited from BaseModel< 1 > | |
IntensityType | cut_off_ |
Protected Attributes inherited from DefaultParamHandler | |
Param | param_ |
Container for current parameters. More... | |
Param | defaults_ |
Container for default parameters. This member should be filled in the constructor of derived classes! More... | |
std::vector< String > | subsections_ |
Container for registered subsections. This member should be filled in the constructor of derived classes! More... | |
String | error_name_ |
Name that is displayed in error messages during the parameter checking. More... | |
bool | check_defaults_ |
If this member is set to false no checking if parameters in done;. More... | |
bool | warn_empty_defaults_ |
If this member is set to false no warning is emitted when defaults are empty;. More... | |
Isotope distribution approximated using linear interpolation.
This models a smoothed (widened) distribution, i.e. can be used to sample actual raw peaks (depending on the points you query). If you only want the distribution (no widening), use either EmpiricalFormula::getIsotopeDistribution() // for a certain sum formula or IsotopeDistribution::estimateFromPeptideWeight (double average_weight) // for averagine
Peak widening is achieved by either a Gaussian or Lorentzian shape.
Parameters of this class are:Name | Type | Default | Restrictions | Description |
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cutoff | float | 0.0 | Low intensity cutoff of the model. Peaks below this intensity are not considered part of the model. | |
interpolation_step | float | 0.1 | Sampling rate for the interpolation of the model function | |
intensity_scaling | float | 1.0 | Scaling factor used to adjust the model distribution to the intensities of the data | |
charge | int | 1 | Charge state of the model. | |
averagines:C | float | 0.044439889490604 | Number of C atoms per Dalton of mass. | |
averagines:H | float | 0.069815717637539 | Number of H atoms per Dalton of mass. | |
averagines:N | float | 0.012217730283737 | Number of N atoms per Dalton of mass. | |
averagines:O | float | 0.013293989934027 | Number of O atoms per Dalton of mass. | |
averagines:S | float | 3.752500051632524e-04 | Number of S atoms per Dalton of mass. | |
isotope:trim_right_cutoff | float | 1.0e-03 | Cutoff in averagine distribution, trailing isotopes below this relative intensity are not considered. | |
isotope:maximum | int | 100 | Maximum isotopic rank to be considered. | |
isotope:distance | float | 1.000495 | Distance between consecutive isotopic peaks. | |
isotope:mode:mode | string | Gaussian | Gaussian, Lorentzian | Peak Shape used around each isotope peak. |
isotope:mode:LorentzFWHM | float | 0.3 | Full width of the Lorentzian (Cauchy) function applied to the averagine isotopic pattern to simulate the inaccuracy of the mass spectrometer. | |
isotope:mode:GaussianSD | float | 0.1 | Standard deviation of Gaussian applied to the averagine isotopic pattern to simulate the inaccuracy of the mass spectrometer. | |
statistics:mean | float | 0.0 | Centroid m/z (as opposed to monoisotopic m/z). |
enum Averagines |
IsotopeModel | ( | ) |
Default constructor.
IsotopeModel | ( | const IsotopeModel & | source | ) |
copy constructor
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override |
destructor
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inlinestatic |
create new IsotopeModel object (needed by Factory)
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overridevirtual |
get the center of the Isotope model
This is a m/z-value not necessarily the monoisotopic mass.
Reimplemented from InterpolationModel.
UInt getCharge | ( | ) |
EmpiricalFormula getFormula | ( | ) |
return the Averagine peptide formula (mass calculated from mean mass and charge – use .setParameters() to set them)
const IsotopeDistribution& getIsotopeDistribution | ( | ) | const |
the Isotope distribution (without widening) from the last setSamples() call
Useful to determine the number of isotopes that the model contains and their position
CoordinateType getOffset | ( | ) |
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virtual |
assignment operator
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overridevirtual |
set the offset of the model
The whole model will be shifted to the new offset without being computing all over. This leaves a discrepancy which is minor in small shifts (i.e. shifting by one or two standard deviations) but can get significant otherwise. In that case use setParameters() which enforces a recomputation of the model.
Reimplemented from InterpolationModel.
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inline |
set sample/supporting points of interpolation (from base class)
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virtual |
set sample/supporting points of interpolation
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overrideprotectedvirtual |
This method is used to update extra member variables at the end of the setParameters() method.
Also call it at the end of the derived classes' copy constructor and assignment operator.
The default implementation is empty.
Reimplemented from InterpolationModel.
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