libpappsomspp
Library for mass spectrometry
morpheusscore.h
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1/**
2 * \file pappsomspp/psm/morpheusscore.h
3 * \date 16/7/2016
4 * \author Olivier Langella
5 * \brief computation of Morpheus score
6 * https://github.com/cwenger/Morpheus/blob/master/Morpheus/Morpheus/PeptideSpectrumMatch.cs
7 */
8
9/*******************************************************************************
10 * Copyright (c) 2016 Olivier Langella <Olivier.Langella@moulon.inra.fr>.
11 *
12 * This file is part of the PAPPSOms++ library.
13 *
14 * PAPPSOms++ is free software: you can redistribute it and/or modify
15 * it under the terms of the GNU General Public License as published by
16 * the Free Software Foundation, either version 3 of the License, or
17 * (at your option) any later version.
18 *
19 * PAPPSOms++ is distributed in the hope that it will be useful,
20 * but WITHOUT ANY WARRANTY; without even the implied warranty of
21 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
22 * GNU General Public License for more details.
23 *
24 * You should have received a copy of the GNU General Public License
25 * along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
26 *
27 * Contributors:
28 * Olivier Langella <Olivier.Langella@moulon.inra.fr> - initial API and
29 *implementation
30 ******************************************************************************/
31
32#pragma once
33
34#include "../../massspectrum/massspectrum.h"
35#include "../../peptide/peptide.h"
36#include "../../peptide/peptiderawfragmentmasses.h"
37
38namespace pappso
39{
41{
42 public:
43 MorpheusScore(const MassSpectrum &spectrum,
44 pappso::PeptideSp peptideSp,
45 unsigned int parent_charge,
46 PrecisionPtr precision,
47 std::vector<PeptideIon> ion_list,
48 RawFragmentationMode fragmentation_mode);
50
51 pappso::pappso_double getMorpheusScore() const;
52
53 private:
55};
56} // namespace pappso
Class to represent a mass spectrum.
Definition: massspectrum.h:71
pappso::pappso_double _morpheus_score
Definition: morpheusscore.h:54
#define PMSPP_LIB_DECL
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition: aa.cpp:39
std::shared_ptr< const Peptide > PeptideSp
double pappso_double
A type definition for doubles.
Definition: types.h:49