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ElementDB.h
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31 // $Maintainer: Timo Sachsenberg $
32 // $Authors: Andreas Bertsch, Timo Sachsenberg $
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35 
36 #ifndef OPENMS_CHEMISTRY_ELEMENTDB_H
37 #define OPENMS_CHEMISTRY_ELEMENTDB_H
38 
42 
43 namespace OpenMS
44 {
45  class Element;
46 
70  class OPENMS_DLLAPI ElementDB
71  {
72 public:
73 
77  inline static const ElementDB * getInstance()
79  {
80  static ElementDB * db_ = 0;
81  if (db_ == 0)
82  {
83  db_ = new ElementDB;
84  }
85  return db_;
86  }
87 
89  const Map<String, const Element *> & getNames() const;
90 
92  const Map<String, const Element *> & getSymbols() const;
93 
95  const Map<UInt, const Element *> & getAtomicNumbers() const;
96 
101  const Element * getElement(const String & name) const;
102 
104  const Element * getElement(UInt atomic_number) const;
105 
107  Element * getElement(const String & name);
108 
110  Element * getElement(UInt atomic_number);
111 
113 
117  bool hasElement(const String & name) const;
119 
121  bool hasElement(UInt atomic_number) const;
123 
124 protected:
125 
126  /*_ parses a Histogram given as a OpenMS String and return the distribution
127 
128  @throw throws exception ParseError
129  */
130  IsotopeDistribution parseIsotopeDistribution_(const Map<UInt, double> & distribution);
131 
132  /*_ calculates the average weight based on isotope abundance and mass
133  */
134  double calculateAvgWeight_(const Map<UInt, double> & Z_to_abundance, const Map<UInt, double> & Z_to_mass);
135 
136  /*_ calculates the mono weight based on the smallest isotope mass
137  */
138  double calculateMonoWeight_(const Map<UInt, double> & Z_to_mass);
139 
140  /*_ read elements from a XML file, formated as a Param file.
141 
142  @throw throws ParseError if the file cannot be parsed
143  @throw throws FileNotFound if the file could not be found
144  */
145  void readFromFile_(const String & file_name);
146 
147  /*_ resets all containers
148  */
149  void clear_();
150 
152 
154 
156 
157 private:
158 
159  ElementDB();
160 
161  ElementDB(const ElementDB & db);
162 
163  ElementDB & operator=(const ElementDB & db);
164 
165  virtual ~ElementDB();
166  };
167 
168 } // namespace OpenMS
169 #endif
A more convenient string class.
Definition: String.h:56
Map< String, const Element * > symbols_
Definition: ElementDB.h:153
Isotope distribution class.
Definition: IsotopeDistribution.h:61
Representation of an element.
Definition: Element.h:54
Map< UInt, const Element * > atomic_numbers_
Definition: ElementDB.h:155
Map< String, const Element * > names_
Definition: ElementDB.h:151
Stores elements.
Definition: ElementDB.h:70
Map class based on the STL map (containing serveral convenience functions)
Definition: Map.h:50

OpenMS / TOPP release 1.11.1 Documentation generated on Thu Nov 14 2013 11:19:13 using doxygen 1.8.5