35 #ifndef OPENMS_TRANSFORMATIONS_FEATUREFINDER_LMAISOTOPEFITTER1D_H
36 #define OPENMS_TRANSFORMATIONS_FEATUREFINDER_LMAISOTOPEFITTER1D_H
77 return "LmaIsotopeFitter1D";
104 void setInitialParameters_();
107 static Int residual_(
const gsl_vector * x,
void * params, gsl_vector * f);
110 static Int jacobian_(
const gsl_vector * x,
void * params, gsl_matrix * J);
113 static Int evaluate_(
const gsl_vector * x,
void * params, gsl_vector * f, gsl_matrix * J);
119 void printState_(
Int iter, gsl_multifit_fdfsolver * s);
144 void updateMembers_();
148 #endif // OPENMS_TRANSFORMATIONS_FEATUREFINDER_LMAISOTOPEFITTER1D_H
Abstract class for 1D-model fitter using Levenberg-Marquardt algorithm for parameter optimization...
Definition: LevMarqFitter1D.h:52
Int max_isotope_
maximum isotopic rank to be considered
Definition: LmaIsotopeFitter1D.h:130
DoubleReal CoordinateType
Coordinate type (of the position)
Definition: Peak2D.h:65
Feature::CoordinateType CoordinateType
Definition: LmaIsotopeFitter1D.h:91
A more convenient string class.
Definition: String.h:56
static Fitter1D * create()
create new LmaIsotopeFitter1D object (function needed by Factory)
Definition: LmaIsotopeFitter1D.h:69
CoordinateType isotope_distance
Definition: LmaIsotopeFitter1D.h:96
bool monoisotopic_mass_known_
The position of the monoisotopic mass is known(=1) or unknown(=0).
Definition: LmaIsotopeFitter1D.h:142
CoordinateType sigma
Definition: LmaIsotopeFitter1D.h:100
Helper struct (contains the size of an area, a raw data container, the relative abundance of i-th iso...
Definition: LmaIsotopeFitter1D.h:86
RawDataArrayType set
Definition: LmaIsotopeFitter1D.h:94
Size n
Definition: LmaIsotopeFitter1D.h:93
Abstract class for 1D-models that are approximated using linear interpolation.
Definition: InterpolationModel.h:55
CoordinateType total_intensity_
total intensity (area under curve)
Definition: LmaIsotopeFitter1D.h:126
DoubleReal trim_right_cutoff_
cutoff in averagine distribution, trailing isotopes below this relative intensity are not considered ...
Definition: LmaIsotopeFitter1D.h:132
Isotope distribution fitter (1-dim.) approximated using Levenberg-Marquardt algorithm (GSL implementa...
Definition: LmaIsotopeFitter1D.h:49
CoordinateType monoisotopic_mz_
monoisotopic mass
Definition: LmaIsotopeFitter1D.h:128
A 1-dimensional raw data point or peak.
Definition: Peak1D.h:55
UInt charge_
isotope charge
Definition: LmaIsotopeFitter1D.h:122
CoordinateType isotope_stdev_
standard derivation in isotope
Definition: LmaIsotopeFitter1D.h:124
CoordinateType isotopes_stdev
Definition: LmaIsotopeFitter1D.h:99
CoordinateType mean_
Centroid m/z (as opposed to monoisotopic m/z)
Definition: LmaIsotopeFitter1D.h:136
Peak1D PeakType
Definition: LmaIsotopeFitter1D.h:88
Definition: LmaIsotopeFitter1D.h:54
static const String getProductName()
name of the model (needed by Factory)
Definition: LmaIsotopeFitter1D.h:75
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:144
Abstract base class for all 1D-dimensional model fitter.
Definition: Fitter1D.h:59
Averagines
Definition: LmaIsotopeFitter1D.h:54
std::vector< double > ContainerType
Definition: LevMarqFitter1D.h:58
std::vector< double > ContainerType
Definition: LmaIsotopeFitter1D.h:90
ContainerType isotopes_exact_
relative abundance of i-th isotopic peak
Definition: LmaIsotopeFitter1D.h:140
int Int
Signed integer type.
Definition: Types.h:100
ContainerType isotopes_exact
Definition: LmaIsotopeFitter1D.h:95
DoubleReal isotope_distance_
distance between consecutive isotopic peaks
Definition: LmaIsotopeFitter1D.h:134
std::vector< PeakType > RawDataArrayType
Definition: LmaIsotopeFitter1D.h:89