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