org.xmlcml.molutil
Class ChemicalElement

java.lang.Object
  |
  +--org.xmlcml.molutil.ChemicalElement

public class ChemicalElement

extends java.lang.Object

supports the elements (e.g. there are 104 instances of ChemicalElement)

Field Summary

static int

MAXELEM maximum number of elements

Constructor Summary

ChemicalElement(java.lang.String symbol, int atnum, double atwt)

Method Summary

void	addIsotope(int[] masses, double[] abundances)
int	getAtomicNumber()
double	getAtomicWeight()
double	getCovalentRadius()
static ChemicalElement	getElement(int atnum) get the element corresponding to atomic number; else returns null.
static ChemicalElement	getElement(java.lang.String symbol) get the element corresponding to a (case-insensitive) symbol; else returns null.
double[]	getIsotopeAbundances()
int[]	getIsotopeMasses()
int	getMainIsotope() get the mass of the most abundant isotope
java.lang.String	getSymbol()
static java.lang.String	getSymbol(int atnum)
double	getVDWRadius()
void	setCovalentRadius(double cov)
void	setVDWRadius(double vdw)
java.lang.String	toString()

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Field Detail

MAXELEM

public static final int MAXELEM

maximum number of elements

Constructor Detail

ChemicalElement

public ChemicalElement(java.lang.String symbol,
                       int atnum,
                       double atwt)

Method Detail

addIsotope

public void addIsotope(int[] masses,
                       double[] abundances)

setCovalentRadius

public void setCovalentRadius(double cov)

setVDWRadius

public void setVDWRadius(double vdw)

getCovalentRadius

public double getCovalentRadius()

getVDWRadius

public double getVDWRadius()

getSymbol

public java.lang.String getSymbol()

getAtomicWeight

public double getAtomicWeight()

getAtomicNumber

public int getAtomicNumber()

getIsotopeMasses

public int[] getIsotopeMasses()

getMainIsotope

public int getMainIsotope()

get the mass of the most abundant isotope

getIsotopeAbundances

public double[] getIsotopeAbundances()

getElement

public static ChemicalElement getElement(java.lang.String symbol)

get the element corresponding to a (case-insensitive) symbol; else returns null.

getElement

public static ChemicalElement getElement(int atnum)

get the element corresponding to atomic number; else returns null.

getSymbol

public static java.lang.String getSymbol(int atnum)

toString

public java.lang.String toString()

Overrides:

toString in class java.lang.Object