OpenMS  2.4.0
ProtonDistributionModel.h
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31 // $Maintainer: Timo Sachsenberg $
32 // $Authors: Andreas Bertsch $
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34 
35 
36 #pragma once
37 
38 #include <OpenMS/CONCEPT/Types.h>
41 #include <vector>
42 
43 namespace OpenMS
44 {
45  class AASequence;
46 
70  class OPENMS_DLLAPI ProtonDistributionModel :
71  public DefaultParamHandler
72  {
73 public:
74 
80 
83 
85  ~ProtonDistributionModel() override;
87 
89  ProtonDistributionModel & operator=(const ProtonDistributionModel & pdm);
90 
96  {
97  ChargeDirected = 0,
99  SideChain
100  };
102 
111  void getProtonDistribution(std::vector<double> & bb_charges, std::vector<double> & sc_charges, const AASequence & peptide, Int charge, Residue::ResidueType res_type = Residue::YIon);
112 
124  //void getChargeStateIntensities(const AASequence& peptide, const AASequence& n_term_ion, const AASequence& c_term_ion, Int charge, Residue::ResidueType n_term_type, double& n_term1, double& c_term1, double& n_term2, double& c_term2, FragmentationType type);
125 
126 
127  void getChargeStateIntensities(const AASequence & peptide, const AASequence & n_term_ion, const AASequence & c_term_ion, Int charge, Residue::ResidueType n_term_type,
128  std::vector<double> & n_term_intensities, std::vector<double> & c_term_intensities, FragmentationType type);
129 
131  void setPeptideProtonDistribution(const std::vector<double> & bb_charge, const std::vector<double> & sc_charge);
132 
133 protected:
134 
135  // calculates the proton distribution
136  void calculateProtonDistribution_(const AASequence & peptide, Int charge, Residue::ResidueType res_type = Residue::YIon, bool fixed_proton = false, Size cleavage_site = 0, bool use_most_basic_site = false);
137 
138  void calculateProtonDistributionCharge1_(const AASequence & peptide, Residue::ResidueType res_type);
139  void calculateProtonDistributionCharge2_(const AASequence & peptide, Residue::ResidueType res_type, bool fixed_proton, Size cleavage_site, bool use_most_basic_site);
140  void calculateProtonDistributionGreater2_(const AASequence & peptide, Int charge, Residue::ResidueType res_type);
141 
142  void calculateProtonDistributionIonPair_(const AASequence & peptide, Residue::ResidueType type, Size cleavage_site);
143 
144  // returns the proton affinity of the peptide with the given charge and ion type
145  //double getProtonAffinity_(const AASequence& ion, Int charge, Residue::ResidueType res_type);
146 
147  // returns the (relative) Intensities of the possible charge states of the ion from peptide
148  //std::vector<double> getChargeStateIntensities_(const AASequence& peptide, const AASequence& ion, Int charge, Residue::ResidueType res_type);
149 
150 
151  void calcChargeStateIntensities_(const AASequence & peptide, const AASequence & n_term_ion, const AASequence & c_term_ion, Int charge,
152  Residue::ResidueType n_term_type, std::vector<double> & n_term_intensities, std::vector<double> & c_term_intensities, FragmentationType type);
153 
154  // calculates the intensities of the different possible charge states
155  void calcChargeStateIntensities_(const AASequence & peptide, const AASequence & n_term_ion, const AASequence & c_term_ion, Int charge, Residue::ResidueType n_term_type, double & n_term1, double & c_term1, double & n_term2, double & c_term2, FragmentationType type);
156 
157  // returns the left and right GB values, NH2 and COOH if at terminus
158  void getLeftAndRightGBValues_(const AASequence & peptide, double & left_gb, double & right_gb, Size position);
159 
160  std::vector<double> sc_charge_;
161  std::vector<double> bb_charge_;
162  std::vector<double> sc_charge_full_;
163  std::vector<double> bb_charge_full_;
164  std::vector<double> sc_charge_ion_n_term_;
165  std::vector<double> bb_charge_ion_n_term_;
166  std::vector<double> sc_charge_ion_c_term_;
167  std::vector<double> bb_charge_ion_c_term_;
168  double E_;
169  double E_c_term_;
170  double E_n_term_;
171 
172  };
173 }
MS:1001220 peptide bond up to the C-terminus.
Definition: Residue.h:160
std::vector< double > bb_charge_full_
Definition: ProtonDistributionModel.h:163
Size< TNeedle >::Type position(const PatternAuxData< TNeedle > &dh)
Definition: AhoCorasickAmbiguous.h:561
std::vector< double > sc_charge_
Definition: ProtonDistributionModel.h:160
std::vector< double > sc_charge_ion_n_term_
Definition: ProtonDistributionModel.h:164
A proton distribution model to calculate the proton distribution over charged peptides.
Definition: ProtonDistributionModel.h:70
Representation of a peptide/protein sequence.
Definition: AASequence.h:107
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
std::vector< double > sc_charge_full_
Definition: ProtonDistributionModel.h:162
std::vector< double > sc_charge_ion_c_term_
Definition: ProtonDistributionModel.h:166
std::vector< double > bb_charge_ion_n_term_
Definition: ProtonDistributionModel.h:165
Definition: ProtonDistributionModel.h:98
FragmentationType
the type of fragmentation
Definition: ProtonDistributionModel.h:95
double E_c_term_
Definition: ProtonDistributionModel.h:169
double E_n_term_
Definition: ProtonDistributionModel.h:170
ResidueType
Definition: Residue.h:150
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
std::vector< double > bb_charge_ion_c_term_
Definition: ProtonDistributionModel.h:167
A base class for all classes handling default parameters.
Definition: DefaultParamHandler.h:91
int Int
Signed integer type.
Definition: Types.h:102
double E_
Definition: ProtonDistributionModel.h:168
std::vector< double > bb_charge_
Definition: ProtonDistributionModel.h:161