OpenMS  2.8.0
Element.h
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35 
36 #pragma once
37 
38 #include <OpenMS/CONCEPT/Types.h>
41 
42 #include <string>
43 
44 #define OPENMS_CHEMISTRY_ELEMENT_NAME_DEFAULT "unknown"
45 #define OPENMS_CHEMISTRY_ELEMENT_SYMBOL_DEFAULT "??"
46 #define OPENMS_CHEMISTRY_ELEMENT_WEIGHT_DEFAULT 0.0
47 #define OPENMS_CHEMISTRY_ELEMENT_ATOMICNUMBER_DEFAULT 0
48 
49 namespace OpenMS
50 {
55  class OPENMS_DLLAPI Element
56  {
57 public:
58 
59 
65 
67  Element(const Element & element);
68 
70  Element(const std::string & name,
71  const std::string & symbol,
72  unsigned int atomic_number,
73  double average_weight,
74  double mono_weight,
75  const IsotopeDistribution & isotopes);
76 
78  virtual ~Element();
80 
85  void setAtomicNumber(unsigned int atomic_number);
86 
88  unsigned int getAtomicNumber() const;
89 
91  void setAverageWeight(double weight);
92 
94  double getAverageWeight() const;
95 
97  void setMonoWeight(double weight);
98 
100  double getMonoWeight() const;
101 
104 
107 
109  void setName(const std::string & name);
110 
112  const std::string & getName() const;
113 
115  void setSymbol(const std::string & symbol);
116 
118  const std::string & getSymbol() const;
120 
125  Element & operator=(const Element & element);
127 
132  bool operator==(const Element & element) const;
133 
135  bool operator!=(const Element & element) const;
136 
138  bool operator<(const Element & element) const;
140 
142  friend OPENMS_DLLAPI std::ostream & operator<<(std::ostream & os, const Element & element);
143 
144 protected:
145 
147  std::string name_;
148 
150  std::string symbol_;
151 
153  unsigned int atomic_number_;
154 
157 
159  double mono_weight_;
160 
163  };
164 
165  OPENMS_DLLAPI std::ostream & operator<<(std::ostream &, const Element &);
166 
167 } // namespace OpenMS
168 
Representation of an element.
Definition: Element.h:56
virtual ~Element()
destructor
bool operator==(const Element &element) const
equality operator
double getMonoWeight() const
returns the mono isotopic weight of the element
friend std::ostream & operator<<(std::ostream &os, const Element &element)
writes the element to an output stream
bool operator<(const Element &element) const
less operator
bool operator!=(const Element &element) const
inequality operator
std::string name_
name of the element
Definition: Element.h:147
const std::string & getSymbol() const
returns symbol of the element
Element(const std::string &name, const std::string &symbol, unsigned int atomic_number, double average_weight, double mono_weight, const IsotopeDistribution &isotopes)
detailed constructor
IsotopeDistribution isotopes_
distribution of the isotopes
Definition: Element.h:162
unsigned int getAtomicNumber() const
returns the unique atomic number
const std::string & getName() const
returns the name of the element
unsigned int atomic_number_
atomic number of the element
Definition: Element.h:153
double getAverageWeight() const
returns the average weight of the element
const IsotopeDistribution & getIsotopeDistribution() const
returns the isotope distribution of the element
void setName(const std::string &name)
set the name of the element
double average_weight_
average weight over all isotopes
Definition: Element.h:156
Element & operator=(const Element &element)
assignment operator
Element()
default constructor
void setAverageWeight(double weight)
sets the average weight of the element
Element(const Element &element)
copy constructor
void setSymbol(const std::string &symbol)
sets symbol of the element
void setAtomicNumber(unsigned int atomic_number)
sets unique atomic number
double mono_weight_
mono isotopic weight of the most frequent isotope
Definition: Element.h:159
std::string symbol_
symbol of the element
Definition: Element.h:150
void setIsotopeDistribution(const IsotopeDistribution &isotopes)
sets the isotope distribution of the element
void setMonoWeight(double weight)
sets the mono isotopic weight of the element
Definition: IsotopeDistribution.h:65
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
std::ostream & operator<<(std::ostream &os, const AccurateMassSearchResult &amsr)