36 #ifndef OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_IMSELEMENT_H 37 #define OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_IMSELEMENT_H 87 sequence_(element.sequence_),
88 isotopes_(element.isotopes_)
93 const isotopes_type & isotopes) :
109 nominal_mass_type nominal_mass = 0) :
112 isotopes_(nominal_mass)
154 this->sequence_ = sequence;
164 return isotopes_.getNominalMass();
175 return isotopes_.getMass(index);
185 return isotopes_.getAverageMass();
196 return this->getMass() - electrons_number * ELECTRON_MASS_IN_U;
216 this->isotopes_ = isotopes;
270 #endif // OPENMS_CHEMISTRY_MASSDECOMPOSITION_IMS_ELEMENT_H nominal_mass_type getNominalMass() const
Definition: IMSElement.h:162
IMSElement(const name_type &name, mass_type mass)
Constructor with name and mass of single isotope.
Definition: IMSElement.h:100
virtual ~IMSElement()
Default destructor.
Definition: IMSElement.h:246
isotopes_type isotopes_
Element's isotope distribution.
Definition: IMSElement.h:256
void setIsotopeDistribution(const IMSIsotopeDistribution &isotopes)
Definition: IMSElement.h:214
IMSElement(const name_type &name, nominal_mass_type nominal_mass=0)
Constructor with name and nominal mass.
Definition: IMSElement.h:108
bool operator==(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:806
IMSElement(const name_type &name, const isotopes_type &isotopes)
Constructor with name and isotope distribution.
Definition: IMSElement.h:92
Represents a distribution of isotopes restricted to the first K elements.
Definition: IMSIsotopeDistribution.h:88
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
const IMSIsotopeDistribution & getIsotopeDistribution() const
Definition: IMSElement.h:204
name_type name_
Element's name.
Definition: IMSElement.h:250
static const mass_type ELECTRON_MASS_IN_U
Mass of electron.
Definition: IMSElement.h:78
peaks_container::size_type size_type
Type of peaks container's size.
Definition: IMSIsotopeDistribution.h:133
Represents a chemical atom with name and isotope distribution.
Definition: IMSElement.h:59
name_type sequence_
Element's sequence.
Definition: IMSElement.h:253
const name_type & getSequence() const
Definition: IMSElement.h:142
IMSElement(const IMSElement &element)
Copy constructor.
Definition: IMSElement.h:85
isotopes_type::mass_type mass_type
Type of isotope mass.
Definition: IMSElement.h:69
void setSequence(const name_type &sequence)
Definition: IMSElement.h:152
unsigned int nominal_mass_type
Type of isotope nominal mass.
Definition: IMSIsotopeDistribution.h:99
mass_type getIonMass(int electrons_number=1) const
Definition: IMSElement.h:194
mass_type getMass(size_type index=0) const
Definition: IMSElement.h:173
IMSIsotopeDistribution isotopes_type
Type of element's isotope distribution.
Definition: IMSElement.h:66
bool operator!=(_Iterator< _Val, _Ref, _Ptr > const &, _Iterator< _Val, _Ref, _Ptr > const &)
Definition: KDTree.h:824
IMSElement()
Empty constructor.
Definition: IMSElement.h:81
mass_type getAverageMass() const
Definition: IMSElement.h:183
isotopes_type::size_type size_type
Type of isotopes size.
Definition: IMSElement.h:75
std::string name_type
Type of element's name.
Definition: IMSElement.h:63
isotopes_type::nominal_mass_type nominal_mass_type
Type of distribution nominal mass.
Definition: IMSElement.h:72
const name_type & getName() const
Definition: IMSElement.h:121
std::ostream & operator<<(std::ostream &os, const IMSAlphabet &alphabet)
void setName(const name_type &name)
Definition: IMSElement.h:132