libpappsomspp
Library for mass spectrometry
linearregression.h
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1 /**
2  * \file utils/linearregression.h
3  * \date 17/9/2016
4  * \author Olivier Langella
5  * \brief compute linear regression
6  */
7 
8 /*******************************************************************************
9  * Copyright (c) 2016 Olivier Langella <Olivier.Langella@u-psud.fr>.
10  *
11  * This file is part of peptider.
12  *
13  * peptider is free software: you can redistribute it and/or modify
14  * it under the terms of the GNU General Public License as published by
15  * the Free Software Foundation, either version 3 of the License, or
16  * (at your option) any later version.
17  *
18  * peptider is distributed in the hope that it will be useful,
19  * but WITHOUT ANY WARRANTY; without even the implied warranty of
20  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
21  * GNU General Public License for more details.
22  *
23  * You should have received a copy of the GNU General Public License
24  * along with peptider. If not, see <http://www.gnu.org/licenses/>.
25  *
26  ******************************************************************************/
27 #pragma once
28 #include "trace.h"
29 
30 namespace pappso
31 {
33 {
34  public:
35  LinearRegression(const Trace &data);
36  double getYfromX(double score) const;
37  double getIntercept() const;
38  double getSlope() const;
39 
40  /** @brief get Root-Mean-Square Deviation
41  */
42  double getRmsd(const Trace &data) const;
43  /** @brief get Normalized Root-Mean-Square Deviation
44  */
45  double getNrmsd(const Trace &data) const;
46  /** @brief get Coefficient of determination (R2)
47  */
48  double getCoefficientOfDetermination(const Trace &data) const;
49 
50  private:
51  double _slope = 0;
52  double _intercept = 0;
53 };
54 } // namespace pappso
double getNrmsd(const Trace &data) const
get Normalized Root-Mean-Square Deviation
double getYfromX(double score) const
double getCoefficientOfDetermination(const Trace &data) const
get Coefficient of determination (R2)
double getRmsd(const Trace &data) const
get Root-Mean-Square Deviation
LinearRegression(const Trace &data)
A simple container of DataPoint instances.
Definition: trace.h:148
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition: aa.cpp:39