libpappsomspp
Library for mass spectrometry
atomnumberinterface.h
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1 /*******************************************************************************
2  * Copyright (c) 2016 Olivier Langella <Olivier.Langella@moulon.inra.fr>.
3  *
4  * This file is part of the PAPPSOms++ library.
5  *
6  * PAPPSOms++ is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * PAPPSOms++ is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Contributors:
20  * Olivier Langella <Olivier.Langella@moulon.inra.fr> - initial API and
21  *implementation
22  ******************************************************************************/
23 
24 #pragma once
25 
26 #include "../types.h"
27 
28 namespace pappso
29 {
31 {
32  public:
33  /** \brief get the number of atom C, O, N, H in the molecule
34  */
35  virtual int getNumberOfAtom(AtomIsotopeSurvey atom) const = 0;
36 
37  /** \brief get the number of isotopes C13, H2, O17, O18, N15, S33, S34, S36 in
38  * the molecule
39  */
40  virtual int getNumberOfIsotope(Isotope isotope) const = 0;
41 };
42 
43 } // namespace pappso
virtual int getNumberOfIsotope(Isotope isotope) const =0
get the number of isotopes C13, H2, O17, O18, N15, S33, S34, S36 in the molecule
virtual int getNumberOfAtom(AtomIsotopeSurvey atom) const =0
get the number of atom C, O, N, H in the molecule
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition: aa.cpp:39
AtomIsotopeSurvey
Definition: types.h:77
Isotope
Definition: types.h:92