public class Isotopes extends IsotopeFactory
The isotopes.dat
file that is used by this class is a binary class
of this data, improving loading times over the BODR XML representation. It is created
from the original BODR files using tools from the cdk-build-util
repository.
isotopes, logger, majorIsotopes
Modifier and Type | Method and Description |
---|---|
static Isotopes |
getInstance()
Returns a singleton instance of this class.
|
IIsotope |
getIsotope(String symbol,
double exactMass,
double tolerance)
Get an isotope based on the element symbol and exact mass.
|
IIsotope |
getIsotope(String symbol,
int massNumber)
Get isotope based on element symbol and mass number.
|
IIsotope[] |
getIsotopes()
Gets a array of all isotopes known to the IsotopeFactory.
|
IIsotope[] |
getIsotopes(double exactMass,
double difference)
Gets an array of all isotopes matching the searched exact mass within
a certain difference.
|
IIsotope[] |
getIsotopes(String symbol)
Gets an array of all isotopes known to the IsotopeFactory for the given
element symbol.
|
IIsotope |
getMajorIsotope(int atomicNumber)
Returns the most abundant (major) isotope with a given atomic number.
|
IIsotope |
getMajorIsotope(String symbol)
Returns the most abundant (major) isotope whose symbol equals element.
|
add, configure, configure, configureAtoms, getElement, getElement, getElementSymbol, getNaturalMass, getSize, isElement
public static Isotopes getInstance() throws IOException
IOException
- when reading of the data file did not workpublic IIsotope[] getIsotopes(String symbol)
getIsotopes
in class IsotopeFactory
symbol
- An element symbol to search forpublic IIsotope[] getIsotopes()
getIsotopes
in class IsotopeFactory
public IIsotope[] getIsotopes(double exactMass, double difference)
getIsotopes
in class IsotopeFactory
exactMass
- search massdifference
- mass the isotope is allowed to differ from the search masspublic IIsotope getIsotope(String symbol, int massNumber)
getIsotope
in class IsotopeFactory
symbol
- the element symbolmassNumber
- the mass numberpublic IIsotope getIsotope(String symbol, double exactMass, double tolerance)
getIsotope
in class IsotopeFactory
symbol
- the element symbolexactMass
- the mass numbertolerance
- allowed difference from provided exact masspublic IIsotope getMajorIsotope(int atomicNumber)
The isotope's abundance is for atoms with atomic number 60 and smaller defined as a number that is proportional to the 100 of the most abundant isotope. For atoms with higher atomic numbers, the abundance is defined as a percentage.
getMajorIsotope
in class IsotopeFactory
atomicNumber
- The atomicNumber for which an isotope is to be returnedgetMajorIsotope(String symbol)
public IIsotope getMajorIsotope(String symbol)
getMajorIsotope
in class IsotopeFactory
symbol
- the symbol of the element in questionCopyright © 2017. All Rights Reserved.