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 
38 namespace 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);
49  ~MorpheusScore();
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