/usr/include/libpwiz/pwiz/utility/chemistry/IsotopeCalculator.hpp is in libpwiz-dev 3.0.9393-1+b2.
This file is owned by root:root, with mode 0o644.
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// $Id: IsotopeCalculator.hpp 1638 2009-12-18 23:26:34Z chambm $
//
//
// Original author: Darren Kessner <darren@proteowizard.org>
//
// Copyright 2006 Louis Warschaw Prostate Cancer Center
// Cedars Sinai Medical Center, Los Angeles, California 90048
//
// Licensed under the Apache License, Version 2.0 (the "License");
// you may not use this file except in compliance with the License.
// You may obtain a copy of the License at
//
// http://www.apache.org/licenses/LICENSE-2.0
//
// Unless required by applicable law or agreed to in writing, software
// distributed under the License is distributed on an "AS IS" BASIS,
// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
// See the License for the specific language governing permissions and
// limitations under the License.
//
#ifndef _ISOTOPECALCULATOR_HPP_
#define _ISOTOPECALCULATOR_HPP_
#include "pwiz/utility/misc/Export.hpp"
#include "Chemistry.hpp"
#include <memory>
namespace pwiz {
namespace chemistry {
class PWIZ_API_DECL IsotopeCalculator
{
public:
IsotopeCalculator(double abundanceCutoff, double massPrecision);
~IsotopeCalculator();
enum PWIZ_API_DECL NormalizationFlags
{
NormalizeMass = 0x01, // shift masses -> monoisotopic_mass == 0
NormalizeAbundance = 0x02 // scale abundances -> sum(abundance[i]^2) == 1
};
MassDistribution distribution(const Formula& formula,
int chargeState = 0,
int normalization = 0) const;
private:
class Impl;
std::auto_ptr<Impl> impl_;
// no copying
IsotopeCalculator(const IsotopeCalculator&);
IsotopeCalculator& operator=(const IsotopeCalculator);
};
} // namespace chemistry
} // namespace pwiz
#endif // _ISOTOPECALCULATOR_HPP_
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