[Joelib-devel] molecular weight

[Pekka S. <pe...@ki...>]

Trying to use getMolWt to calculate molecular weight.
The code below fails. I have no programming experience so any help would be 
appreciated.


public abstract class MW extends SimpleDoubleDesc
{
     /*
      * 
-------------------------------------------------------------------------*
      *  public static member variables
      * 
-------------------------------------------------------------------------
      */
         *  Obtain a suitable logger.
      */
     private static Category logger = 
Category.getInstance("joelib.desc.types.MW");


     /*
      * 
-------------------------------------------------------------------------*
      *  constructor
      * 
-------------------------------------------------------------------------
    */
     /*
      *  Constructor for the MW object
      */
     public MW()
     {
         descInfo = DescriptorHelper.generateDescInfo("MW",
                 this.getClass(),
                 "topological",
                 2,
                 null,
                 "joelib.desc.result.AtomDoubleResult");
     }


     /*
      * 
-------------------------------------------------------------------------*
      *  public methods
      * 
-------------------------------------------------------------------------
      */
        *  Gets the molWt attribute of the <tt>JOEMol</tt> object
      *
      * @return   The molWt value
      */
     public double getMolWt(JOEMol mol)
     {
         double molwt = 0.0f;
         JOEAtom atom;
         AtomIterator ait = mol.atomIterator();
                 while (ait.hasNext())
         {
             atom = ait.nextAtom();
             molwt += JOEElementTable.instance().getMass(atom.getAtomicNum());
         }

         return molwt;
     }}