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OpenMS
2.5.0
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41 #include <unsupported/Eigen/NonLinearOptimization>
47 namespace OptimizationFunctions
65 pos(0), lWidth(0), rWidth(0) {}
67 pos(p.pos), lWidth(p.lWidth), rWidth(p.rWidth) {}
118 : m_inputs(dimensions), m_values(num_data_points), m_data(data) {}
120 int operator()(
const Eigen::VectorXd &x, Eigen::VectorXd &fvec);
122 int df(
const Eigen::VectorXd &x, Eigen::MatrixXd &J);
142 const int max_iteration_);
162 void optimize(std::vector<PeakShape> & peaks, Data & data);
std::vector< PeakShape > peaks
This container contains the peak shapes to be optimized.
Definition: OptimizePick.h:105
int inputs() const
Definition: OptimizePick.h:114
unsigned int & getNumberIterations()
Mutable access to the number of iterations.
Definition: OptimizePick.h:157
OptPeakFunctor(unsigned dimensions, unsigned num_data_points, const OptimizePick::Data *data)
Definition: OptimizePick.h:117
~PenaltyFactors()
Definition: OptimizePick.h:77
std::vector< Peak1D > RawDataVector
Profile data vector type.
Definition: OptimizePick.h:50
Definition: OptimizePick.h:111
Class for the penalty factors used during the optimization.
Definition: OptimizePick.h:62
RawDataVector::iterator PeakIterator
Profile data iterator type.
Definition: OptimizePick.h:132
std::vector< double > signal
Definition: OptimizePick.h:103
unsigned int max_iteration_
Maximum number of iterations during optimization.
Definition: OptimizePick.h:170
Definition: OptimizePick.h:99
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
RawDataVector::iterator PeakIterator
Profile data iterator type.
Definition: OptimizePick.h:52
This class provides the non-linear optimization of the peak parameters.
Definition: OptimizePick.h:95
int values() const
Definition: OptimizePick.h:115
UInt getNumberIterations() const
Non-mutable access to the number of iterations.
Definition: OptimizePick.h:155
OptimizePick()
Constructor.
Definition: OptimizePick.h:136
std::vector< Peak1D > RawDataVector
Profile data vector type.
Definition: OptimizePick.h:130
PenaltyFactors(const PenaltyFactors &p)
Definition: OptimizePick.h:66
void setNumberIterations(const int max_iteration)
Mutable access to the number of iterations.
Definition: OptimizePick.h:159
struct OptimizationFunctions::PenaltyFactors & getPenalties()
Mutable access to the penalty factors.
Definition: OptimizePick.h:150
PenaltyFactors & operator=(const PenaltyFactors &p)
Definition: OptimizePick.h:68
void setPenalties(const struct OptimizationFunctions::PenaltyFactors &penalties)
Mutable access to the penalty factors.
Definition: OptimizePick.h:152
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
double pos
Penalty factor for the peak shape's position.
Definition: OptimizePick.h:80
OptimizationFunctions::PenaltyFactors penalties
Definition: OptimizePick.h:107
std::vector< double > positions
Positions and intensity values of the profile data.
Definition: OptimizePick.h:102
const struct OptimizationFunctions::PenaltyFactors & getPenalties() const
Non-mutable access to the penalty factors.
Definition: OptimizePick.h:148
const Data * m_data
Definition: OptimizePick.h:126
double lWidth
Penalty factor for the peak shape's left width parameter.
Definition: OptimizePick.h:82
double rWidth
Penalty factor for the peak shape's right width parameter.
Definition: OptimizePick.h:84
PenaltyFactors()
Definition: OptimizePick.h:64
const int m_values
Definition: OptimizePick.h:125