ProteoWizard
IsotopeCalculator.hpp
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1//
2// $Id$
3//
4//
5// Original author: Darren Kessner <darren@proteowizard.org>
6//
7// Copyright 2006 Louis Warschaw Prostate Cancer Center
8// Cedars Sinai Medical Center, Los Angeles, California 90048
9//
10// Licensed under the Apache License, Version 2.0 (the "License");
11// you may not use this file except in compliance with the License.
12// You may obtain a copy of the License at
13//
14// http://www.apache.org/licenses/LICENSE-2.0
15//
16// Unless required by applicable law or agreed to in writing, software
17// distributed under the License is distributed on an "AS IS" BASIS,
18// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
19// See the License for the specific language governing permissions and
20// limitations under the License.
21//
22
23
24#ifndef _ISOTOPECALCULATOR_HPP_
25#define _ISOTOPECALCULATOR_HPP_
26
27
29#include "Chemistry.hpp"
30#include <memory>
31
32
33namespace pwiz {
34namespace chemistry {
35
36
38{
39 public:
40
41 IsotopeCalculator(double abundanceCutoff, double massPrecision);
43
44 enum PWIZ_API_DECL NormalizationFlags
45 {
46 NormalizeMass = 0x01, // shift masses -> monoisotopic_mass == 0
47 NormalizeAbundance = 0x02 // scale abundances -> sum(abundance[i]^2) == 1
48 };
49
51 int chargeState = 0,
52 int normalization = 0) const;
53 private:
54 class Impl;
55 std::auto_ptr<Impl> impl_;
56
57 // no copying
60};
61
62
63} // namespace chemistry
64} // namespace pwiz
65
66
67#endif // _ISOTOPECALCULATOR_HPP_
#define PWIZ_API_DECL
Definition Export.hpp:32
class to represent a chemical formula
IsotopeCalculator(const IsotopeCalculator &)
MassDistribution distribution(const Formula &formula, int chargeState=0, int normalization=0) const
IsotopeCalculator(double abundanceCutoff, double massPrecision)
IsotopeCalculator & operator=(const IsotopeCalculator)
std::vector< MassAbundance > MassDistribution
struct for holding isotope distribution
Definition Chemistry.hpp:66