36 #ifndef OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_IMSELEMENT_H 
   37 #define OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_IMSELEMENT_H 
   89         sequence_(element.sequence_),
 
   90         isotopes_(element.isotopes_)
 
  114         isotopes_(nominal_mass)
 
  156         this->sequence_ = sequence;
 
  166         return isotopes_.getNominalMass();
 
  177         return isotopes_.getMass(index);
 
  187         return isotopes_.getAverageMass();
 
  198         return this->getMass() - electrons_number * ELECTRON_MASS_IN_U;
 
  218         this->isotopes_ = isotopes;
 
  236       bool operator==(
const IMSElement & element) 
const;
 
  245       bool operator!=(
const IMSElement & element) 
const;
 
  272 #endif // OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_ELEMENT_H 
IMSElement(const name_type &name, mass_type mass)
Constructor with name and mass of single isotope. 
Definition: IMSElement.h:102
const IMSIsotopeDistribution & getIsotopeDistribution() const 
Definition: IMSElement.h:206
virtual ~IMSElement()
Default destructor. 
Definition: IMSElement.h:248
isotopes_type isotopes_
Element's isotope distribution. 
Definition: IMSElement.h:258
void setIsotopeDistribution(const IMSIsotopeDistribution &isotopes)
Definition: IMSElement.h:216
mass_type getMass(size_type index=0) const 
Definition: IMSElement.h:175
const name_type & getSequence() const 
Definition: IMSElement.h:144
IMSElement(const name_type &name, nominal_mass_type nominal_mass=0)
Constructor with name and nominal mass. 
Definition: IMSElement.h:110
const name_type & getName() const 
Definition: IMSElement.h:123
IMSElement(const name_type &name, const isotopes_type &isotopes)
Constructor with name and isotope distribution. 
Definition: IMSElement.h:94
Represents a distribution of isotopes restricted to the first K elements. 
Definition: IMSIsotopeDistribution.h:88
name_type name_
Element's name. 
Definition: IMSElement.h:252
static const mass_type ELECTRON_MASS_IN_U
Mass of electron. 
Definition: IMSElement.h:80
mass_type getIonMass(int electrons_number=1) const 
Definition: IMSElement.h:196
peaks_container::size_type size_type
Type of peaks container's size. 
Definition: IMSIsotopeDistribution.h:130
Represents a chemical atom with name and isotope distribution. 
Definition: IMSElement.h:61
name_type sequence_
Element's sequence. 
Definition: IMSElement.h:255
IMSElement(const IMSElement &element)
Copy constructor. 
Definition: IMSElement.h:87
isotopes_type::mass_type mass_type
Type of isotope mass. 
Definition: IMSElement.h:71
mass_type getAverageMass() const 
Definition: IMSElement.h:185
void setSequence(const name_type &sequence)
Definition: IMSElement.h:154
IMSIsotopeDistribution isotopes_type
Type of element's isotope distribution. 
Definition: IMSElement.h:68
nominal_mass_type getNominalMass() const 
Definition: IMSElement.h:164
IMSElement()
Empty constructor. 
Definition: IMSElement.h:83
isotopes_type::size_type size_type
Type of isotopes size. 
Definition: IMSElement.h:77
std::string name_type
Type of element's name. 
Definition: IMSElement.h:65
isotopes_type::nominal_mass_type nominal_mass_type
Type of distribution nominal mass. 
Definition: IMSElement.h:74
std::ostream & operator<<(std::ostream &os, const IMSAlphabet &alphabet)
void setName(const name_type &name)
Definition: IMSElement.h:134