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
30namespace pappso
31{
33{
34 public:
35 LinearRegression(const Trace &data);
37 double getYfromX(double score) const;
38 double getIntercept() const;
39 double getSlope() const;
40
41 /** @brief get Root-Mean-Square Deviation
42 */
43 double getRmsd() const;
44
45 /** @brief get Normalized Root-Mean-Square Deviation
46 */
47 double getNrmsd() const;
48
49 /** @brief get Coefficient of determination (R2)
50 */
51 double getCoefficientOfDetermination() const;
52
53 /** @brief get data size
54 */
55 std::size_t getSize() const;
56
57 private:
58 double m_slope = 0;
59 double m_intercept = 0;
61};
62} // namespace pappso
A simple container of DataPoint instances.
Definition: trace.h:148
#define PMSPP_LIB_DECL
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition: aa.cpp:39