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
28namespace 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:89
Isotope
Definition: types.h:104