OpenMS  2.4.0
EmpiricalFormula.h
Go to the documentation of this file.
1 // --------------------------------------------------------------------------
2 // OpenMS -- Open-Source Mass Spectrometry
3 // --------------------------------------------------------------------------
4 // Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
5 // ETH Zurich, and Freie Universitaet Berlin 2002-2018.
6 //
7 // This software is released under a three-clause BSD license:
8 // * Redistributions of source code must retain the above copyright
9 // notice, this list of conditions and the following disclaimer.
10 // * Redistributions in binary form must reproduce the above copyright
11 // notice, this list of conditions and the following disclaimer in the
12 // documentation and/or other materials provided with the distribution.
13 // * Neither the name of any author or any participating institution
14 // may be used to endorse or promote products derived from this software
15 // without specific prior written permission.
16 // For a full list of authors, refer to the file AUTHORS.
17 // --------------------------------------------------------------------------
18 // THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
19 // AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
20 // IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
21 // ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
22 // INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
23 // EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
24 // PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
25 // OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
26 // WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
27 // OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
28 // ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
29 //
30 // --------------------------------------------------------------------------
31 // $Maintainer: Chris Bielow $
32 // $Authors: Andreas Bertsch, Chris Bielow $
33 // --------------------------------------------------------------------------
34 //
35 #pragma once
36 
37 #include <iosfwd>
38 #include <map>
39 #include <set>
40 #include <algorithm>
41 
42 #include <OpenMS/CONCEPT/Types.h>
43 
44 
45 namespace OpenMS
46 {
47  class String;
48  class Element;
49  class ElementDB;
50  class IsotopeDistribution;
51  class IsotopePatternGenerator;
52  class CoarseIsotopePatternGenerator;
81  class OPENMS_DLLAPI EmpiricalFormula
82  {
83 
84 protected:
86  typedef std::map<const Element*, SignedSize> MapType_;
87 
88 public:
92  typedef MapType_::const_iterator ConstIterator;
94  typedef MapType_::const_iterator const_iterator;
95  typedef MapType_::iterator Iterator;
96  typedef MapType_::iterator iterator;
98 
104 
107 
113  explicit EmpiricalFormula(const String& rhs);
114 
116  EmpiricalFormula(SignedSize number, const Element* element, SignedSize charge = 0);
117 
119  virtual ~EmpiricalFormula();
121 
122 
123 
127  double getMonoWeight() const;
129 
131  double getAverageWeight() const;
132 
134  double calculateTheoreticalIsotopesNumber() const;
135 
149  bool estimateFromWeightAndComp(double average_weight, double C, double H, double N, double O, double S, double P);
150 
165  bool estimateFromWeightAndCompAndS(double average_weight, UInt S, double C, double H, double N, double O, double P);
166 
167 
175  IsotopeDistribution getIsotopeDistribution(const IsotopePatternGenerator& method) const;
176 
187  IsotopeDistribution getConditionalFragmentIsotopeDist(const EmpiricalFormula& precursor, const std::set<UInt>& precursor_isotopes, const CoarseIsotopePatternGenerator& method) const;
188 
190  SignedSize getNumberOf(const Element* element) const;
191 
193  SignedSize getNumberOfAtoms() const;
194 
196  SignedSize getCharge() const;
197 
199  void setCharge(SignedSize charge);
200 
202  String toString() const;
203 
205  std::map<std::string, int> toMap() const;
207 
211  EmpiricalFormula& operator=(const EmpiricalFormula& rhs);
213 
215  EmpiricalFormula& operator+=(const EmpiricalFormula& rhs);
216 
218  EmpiricalFormula operator*(const SignedSize& times) const;
219 
221  EmpiricalFormula operator+(const EmpiricalFormula& rhs) const;
222 
224  EmpiricalFormula& operator-=(const EmpiricalFormula& rhs);
225 
227  EmpiricalFormula operator-(const EmpiricalFormula& rhs) const;
228 
230 
234  bool isEmpty() const;
236 
238  bool isCharged() const;
239 
241  bool hasElement(const Element* element) const;
242 
244  bool contains(const EmpiricalFormula& ef);
245 
247  bool operator==(const EmpiricalFormula& rhs) const;
248 
250  bool operator!=(const EmpiricalFormula& rhs) const;
251 
253  bool operator<(const EmpiricalFormula& rhs) const;
254 
256 
258  friend OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const EmpiricalFormula& formula);
259 
263  inline ConstIterator begin() const { return formula_.begin(); }
264 
265  inline ConstIterator end() const { return formula_.end(); }
266 
267  inline Iterator begin() { return formula_.begin(); }
268 
269  inline Iterator end() { return formula_.end(); }
271 
272 protected:
273 
275  void removeZeroedElements_();
276 
278 
280 
281  SignedSize parseFormula_(std::map<const Element*, SignedSize>& ef, const String& formula) const;
282 
283  };
284 
285  OPENMS_DLLAPI std::ostream& operator<<(std::ostream& os, const EmpiricalFormula& formula);
286 
287 } // namespace OpenMS
A more convenient string class.
Definition: String.h:57
Isotope pattern generator for coarse isotope distributions.
Definition: CoarseIsotopePatternGenerator.h:88
SignedSize charge_
Definition: EmpiricalFormula.h:279
ConstIterator begin() const
Definition: EmpiricalFormula.h:263
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
Definition: IsotopeDistribution.h:72
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806
ptrdiff_t SignedSize
Signed Size type e.g. used as pointer difference.
Definition: Types.h:134
MapType_::const_iterator ConstIterator
Iterators.
Definition: EmpiricalFormula.h:93
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
MapType_ formula_
Definition: EmpiricalFormula.h:277
ConstIterator end() const
Definition: EmpiricalFormula.h:265
bool operator<(const MultiplexDeltaMasses &dm1, const MultiplexDeltaMasses &dm2)
Representation of an empirical formula.
Definition: EmpiricalFormula.h:81
Representation of an element.
Definition: Element.h:53
MapType_::iterator iterator
Definition: EmpiricalFormula.h:96
MapType_::iterator Iterator
Definition: EmpiricalFormula.h:95
Iterator begin()
Definition: EmpiricalFormula.h:267
MapType_::const_iterator const_iterator
Definition: EmpiricalFormula.h:94
std::ostream & operator<<(std::ostream &os, const AccurateMassSearchResult &amsr)
DPosition< D, TCoordinateType > operator*(DPosition< D, TCoordinateType > position, typename DPosition< D, TCoordinateType >::CoordinateType scalar)
Scalar multiplication (a bit inefficient)
Definition: DPosition.h:420
Iterator end()
Definition: EmpiricalFormula.h:269
bool operator!=(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:824
std::map< const Element *, SignedSize > MapType_
Internal typedef for the used map type.
Definition: EmpiricalFormula.h:86
String toString(T i)
toString functions (single argument)
Definition: StringUtils.h:68
Provides an interface for different isotope pattern generator methods.
Definition: IsotopePatternGenerator.h:55