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