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RealMassDecomposer.h
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2 // OpenMS -- Open-Source Mass Spectrometry
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30 // --------------------------------------------------------------------------
31 // $Maintainer: Timo Sachsenberg $
32 // $Authors: Anton Pervukhin <Anton.Pervukhin@CeBiTec.Uni-Bielefeld.DE> $
33 // --------------------------------------------------------------------------
34 //
35
36 #pragma once
37
38 #include <utility>
39 #include <map>
40 #include <memory>
41
42 #include <OpenMS/CHEMISTRY/MASSDECOMPOSITION/IMS/IntegerMassDecomposer.h>
43
44 namespace OpenMS
45 {
46 namespace ims
47 {
48
67 class OPENMS_DLLAPI RealMassDecomposer
68 {
69 public:
70
72 typedef IntegerMassDecomposer<> integer_decomposer_type;
73
75 typedef integer_decomposer_type::value_type integer_value_type;
76
78 typedef integer_decomposer_type::decompositions_type decompositions_type;
79
81 typedef unsigned long long number_of_decompositions_type;
82
83 typedef std::map<unsigned int, std::pair<unsigned int, unsigned int> > constraints_type;
84
90 explicit RealMassDecomposer(const Weights & weights);
91
99 decompositions_type getDecompositions(double mass, double error);
100
101 decompositions_type getDecompositions(double mass, double error, const constraints_type & constraints);
102
112 number_of_decompositions_type getNumberOfDecompositions(double mass, double error);
113
114 private:
116 Weights weights_;
117
119 std::pair<double, double> rounding_errors_;
120
122 double precision_;
123
128 std::shared_ptr<integer_decomposer_type> decomposer_;
129 };
130
131 } // namespace ims
132 } // namespace OpenMS
133
OpenMS::ims::RealMassDecomposer::weights_
Weights weights_
Weights over which values/masses to be decomposed.
Definition: RealMassDecomposer.h:116
OpenMS::ims::RealMassDecomposer::constraints_type
std::map< unsigned int, std::pair< unsigned int, unsigned int > > constraints_type
Definition: RealMassDecomposer.h:83
OpenMS::ims::RealMassDecomposer::integer_decomposer_type
IntegerMassDecomposer integer_decomposer_type
Type of integer decomposer.
Definition: RealMassDecomposer.h:72
OpenMS::ims::RealMassDecomposer::decompositions_type
integer_decomposer_type::decompositions_type decompositions_type
Type of result decompositions from integer decomposer.
Definition: RealMassDecomposer.h:78
OpenMS::ims::RealMassDecomposer::integer_value_type
integer_decomposer_type::value_type integer_value_type
Type of integer values that are decomposed.
Definition: RealMassDecomposer.h:75
OpenMS::ims::IntegerMassDecomposer::value_type
MassDecomposer< ValueType, DecompositionValueType >::value_type value_type
Type of value to be decomposed.
Definition: IntegerMassDecomposer.h:75
OpenMS::ims::RealMassDecomposer::rounding_errors_
std::pair< double, double > rounding_errors_
Minimal and maximal rounding errors.
Definition: RealMassDecomposer.h:119
OpenMS::ims::Weights
Represents a set of weights (double values and scaled with a certain precision their integer counterp...
Definition: Weights.h:67
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS::ims::IntegerMassDecomposer
Implements MassDecomposer interface using algorithm and data structures described in paper "Efficient...
Definition: IntegerMassDecomposer.h:70
OpenMS::ims::RealMassDecomposer::precision_
double precision_
Precision to scale double values to integer.
Definition: RealMassDecomposer.h:122
IntegerMassDecomposer.h
OpenMS::ims::RealMassDecomposer::number_of_decompositions_type
unsigned long long number_of_decompositions_type
Type of the number of decompositions.
Definition: RealMassDecomposer.h:81
OpenMS::ims::RealMassDecomposer
Handles decomposing of non-integer values/masses over a set of non-integer weights with an error allo...
Definition: RealMassDecomposer.h:67
OpenMS::ims::RealMassDecomposer::decomposer_
std::shared_ptr< integer_decomposer_type > decomposer_
Definition: RealMassDecomposer.h:128
OpenMS::ims::IntegerMassDecomposer::decompositions_type
MassDecomposer< ValueType, DecompositionValueType >::decompositions_type decompositions_type
Type of container for many decompositions.
Definition: IntegerMassDecomposer.h:84