libpappsomspp
Library for mass spectrometry
atomnumberinterface.h
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/*******************************************************************************
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* Copyright (c) 2016 Olivier Langella <Olivier.Langella@moulon.inra.fr>.
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*
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* This file is part of the PAPPSOms++ library.
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*
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* PAPPSOms++ is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* PAPPSOms++ is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
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*
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* Contributors:
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* Olivier Langella <Olivier.Langella@moulon.inra.fr> - initial API and
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*implementation
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******************************************************************************/
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#pragma once
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#include "../types.h"
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namespace
pappso
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{
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class
AtomNumberInterface
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{
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public
:
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/** \brief get the number of atom C, O, N, H in the molecule
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*/
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virtual
int
getNumberOfAtom
(
AtomIsotopeSurvey
atom)
const
= 0;
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/** \brief get the number of isotopes C13, H2, O17, O18, N15, S33, S34, S36 in
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* the molecule
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*/
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virtual
int
getNumberOfIsotope
(
Isotope
isotope)
const
= 0;
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};
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}
// namespace pappso
pappso::AtomNumberInterface
Definition:
atomnumberinterface.h:31
pappso::AtomNumberInterface::getNumberOfIsotope
virtual int getNumberOfIsotope(Isotope isotope) const =0
get the number of isotopes C13, H2, O17, O18, N15, S33, S34, S36 in the molecule
pappso::AtomNumberInterface::getNumberOfAtom
virtual int getNumberOfAtom(AtomIsotopeSurvey atom) const =0
get the number of atom C, O, N, H in the molecule
pappso
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition:
aa.cpp:39
pappso::AtomIsotopeSurvey
AtomIsotopeSurvey
Definition:
types.h:77
pappso::Isotope
Isotope
Definition:
types.h:92
pappsomspp
amino_acid
atomnumberinterface.h
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