Class pmr.molecule.Stoichiometry 
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Class pmr.molecule.Stoichiometry 

java.lang.Object
   |
   +----pmr.molecule.Stoichiometry
public class Stoichiometry
extends Object
A simple class for managing stoichiometry (i.e. elemental composition). Probably will get mutated to something more carefully thought out later
Author:
(C) P. Murray-Rust, 1996

Constructor Index

o Stoichiometry(String)
create from a formula of the form 'C2 H5 Cl'; must have spaces

Method Index

o getElementCount(String)
returns the occurrence count of each element - if none, returns zero :-)
o getElements()
returns the elements
o main(String[])
o molecularWeight()
gets molecular weight based on atomic weights (not isotope counts)
o parentPeaks()
gets parent peak spectrum.

Constructors

o Stoichiometry 
  public Stoichiometry(String formula)
create from a formula of the form 'C2 H5 Cl'; must have spaces

Methods

o getElements 
  public ChemicalElement[] getElements()
returns the elements
o getElementCount 
  public int getElementCount(String symbol)
returns the occurrence count of each element - if none, returns zero :-)
o molecularWeight 
  public double molecularWeight()
gets molecular weight based on atomic weights (not isotope counts)
o parentPeaks 
  public Bivariate parentPeaks()
gets parent peak spectrum. This is a Bivariate in which the x values are (integer) masses and the y-values are frequencies (normalised to 1.0)
o main 
  public static void main(String args[])

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