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atomnumberinterface.h
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/*******************************************************************************
* Copyright (c) 2016 Olivier Langella <Olivier.Langella@moulon.inra.fr>.
*
* This file is part of the PAPPSOms++ library.
*
* PAPPSOms++ is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* PAPPSOms++ is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
*
* Contributors:
* Olivier Langella <Olivier.Langella@moulon.inra.fr> - initial API and
*implementation
******************************************************************************/
#pragma once
#include "../types.h"
namespace pappso
{
class AtomNumberInterface
{
public:
/** \brief get the number of atom C, O, N, H in the molecule
*/
virtual int getNumberOfAtom(AtomIsotopeSurvey atom) const = 0;
/** \brief get the number of isotopes C13, H2, O17, O18, N15, S33, S34, S36 in
* the molecule
*/
virtual int getNumberOfIsotope(Isotope isotope) const = 0;
};
} // 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:89
pappso::Isotope
Isotope
Definition types.h:104