ProteoWizard
IsotopeTable.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 _ISOTOPETABLE_HPP_
25#define _ISOTOPETABLE_HPP_
26
27
29#include "Chemistry.hpp"
30
31
32namespace pwiz {
33namespace chemistry {
34
35
36/// Class representing a table of isotope distributions for collections of multiple
37/// atoms of a single element; the table is computed on instantiation, based on the
38/// element's mass distribution, a maximum atom count, and abundance cutoff value.
40{
41 public:
42
43 IsotopeTable(const MassDistribution& md, int maxAtomCount, double cutoff);
45
46 MassDistribution distribution(int atomCount) const;
47
48 private:
49 class Impl;
50 std::auto_ptr<Impl> impl_;
51
52 // no copying
55
56 /// debugging
57 friend PWIZ_API_DECL std::ostream& operator<<(std::ostream& os, const IsotopeTable& isotopeTable);
58};
59
60
61} // namespace chemistry
62} // namespace pwiz
63
64
65#endif // _ISOTOPETABLE_HPP_
66
#define PWIZ_API_DECL
Definition Export.hpp:32
Class representing a table of isotope distributions for collections of multiple atoms of a single ele...
IsotopeTable(const MassDistribution &md, int maxAtomCount, double cutoff)
friend PWIZ_API_DECL std::ostream & operator<<(std::ostream &os, const IsotopeTable &isotopeTable)
debugging
MassDistribution distribution(int atomCount) const
IsotopeTable(const IsotopeTable &)
IsotopeTable & operator=(const IsotopeTable &)
std::auto_ptr< Impl > impl_
std::vector< MassAbundance > MassDistribution
struct for holding isotope distribution
Definition Chemistry.hpp:66