OpenMS
2.6.0
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Represents a chemical atom with name and isotope distribution. More...
#include <OpenMS/CHEMISTRY/MASSDECOMPOSITION/IMS/IMSElement.h>
Public Types | |
typedef std::string | name_type |
Type of element's name. More... | |
typedef IMSIsotopeDistribution | isotopes_type |
Type of element's isotope distribution. More... | |
typedef isotopes_type::mass_type | mass_type |
Type of isotope mass. More... | |
typedef isotopes_type::nominal_mass_type | nominal_mass_type |
Type of distribution nominal mass. More... | |
typedef isotopes_type::size_type | size_type |
Type of isotopes size. More... | |
Public Member Functions | |
IMSElement () | |
Empty constructor. More... | |
IMSElement (const IMSElement &element) | |
Copy constructor. More... | |
IMSElement (const name_type &name, const isotopes_type &isotopes) | |
Constructor with name and isotope distribution. More... | |
IMSElement (const name_type &name, mass_type mass) | |
Constructor with name and mass of single isotope. More... | |
IMSElement (const name_type &name, nominal_mass_type nominal_mass=0) | |
Constructor with name and nominal mass. More... | |
const name_type & | getName () const |
void | setName (const name_type &name) |
const name_type & | getSequence () const |
void | setSequence (const name_type &sequence) |
nominal_mass_type | getNominalMass () const |
mass_type | getMass (size_type index=0) const |
mass_type | getAverageMass () const |
mass_type | getIonMass (int electrons_number=1) const |
const IMSIsotopeDistribution & | getIsotopeDistribution () const |
void | setIsotopeDistribution (const IMSIsotopeDistribution &isotopes) |
IMSElement & | operator= (const IMSElement &element) |
bool | operator== (const IMSElement &element) const |
bool | operator!= (const IMSElement &element) const |
virtual | ~IMSElement () |
Default destructor. More... | |
Static Public Attributes | |
static const mass_type | ELECTRON_MASS_IN_U |
Mass of electron. More... | |
Private Attributes | |
name_type | name_ |
Element's name. More... | |
name_type | sequence_ |
Element's sequence. More... | |
isotopes_type | isotopes_ |
Element's isotope distribution. More... | |
Represents a chemical atom with name and isotope distribution.
Simulates a chemical atom with name and isotope distribution and can be used as a base class for more complex structures that simulate non-trivial bio-chemical molecules. Element
's name represents the atom's symbol in a periodical table. Sequence is by default equal to name and introduced for more complex molecules.
typedef IMSIsotopeDistribution isotopes_type |
Type of element's isotope distribution.
typedef isotopes_type::mass_type mass_type |
Type of isotope mass.
typedef std::string name_type |
Type of element's name.
Type of distribution nominal mass.
typedef isotopes_type::size_type size_type |
Type of isotopes size.
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Empty constructor.
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Copy constructor.
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Constructor with name and isotope distribution.
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Constructor with name and mass of single isotope.
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Constructor with name and nominal mass.
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Default destructor.
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Gets element's average mass.
Gets ion mass of element. By default ion lacks 1 electron, but this can be changed by setting other electrons_number
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electrons_number | Number of electrons lacking in ion. |
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Gets element's isotope distribution.
Gets mass of element's isotope index
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index | Index of element's isotope. |
Referenced by IMSAlphabet::MassSortingCriteria_::operator()().
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Gets element's name.
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Gets element's nominal mass.
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Gets element's sequence.
bool operator!= | ( | const IMSElement & | element | ) | const |
Inequality operator. Returns true, if a given element
is unequal to this one, false - otherwise.
IMSElement& operator= | ( | const IMSElement & | element | ) |
Assignment operator.
element | Element to be assigned to this one. |
bool operator== | ( | const IMSElement & | element | ) | const |
Equality operator. Returns true, if a given element
is equal to this one, false - otherwise.
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Sets element's isotope distribution.
isotopes | A new isotope distribution to be set for element. |
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Sets element's name.
name | A new name to be set for element. |
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Sets element's sequence.
sequence | A new sequence to be set for element. |
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Mass of electron.
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Element's isotope distribution.