Subject: Object-oriented means for computational chemistry programming

From: Bruno Bienfait <[email-masked]>
Date: Thu, 17 Jul 1997 17:17:51 -0400

Using an OO language does not necessarily imply OO programming.

For example, I have found a molecular editor written in Java
(MoleculeEditor_1_0.java from the ftp archive at www.ccl.net).

Here follows a comment from the program :

/*
 * This is the Molecule_1_0 class.  It is used to store and handle all
the aspects
 * of a molecule creation, modifications, drawing, etc...
 * Everything is stored in arrays.  The maximum size is 100 atoms and
 * 250 bonds.  It is never checked if these limits are passed!
 */

The MoleculeEditor_1_0.java is a 2000 lines file with 93 case statements
and  three classes. 

My point is that this program is written in Java but in a Fortran style.

Those who are interested in learning to "think in OO" might have a look
at Smalltalk express (http://www.objectshare.com/seinfo.htm), which is a
free implementation of the Smalltalk programming language.

regards,

Bruno

-- 
[ Bruno Bienfait, Ph. D.            Laboratory of Medicinal Chemistry ]
[                                   National Cancer Institute         ]
[ Email : [email-masked]      National Institutes of Health     ]
[ Phone : (301) 402-3111            Building 37, Room 5B20            ]
[ Fax   : (301) 496-5839            Bethesda Maryland 20892 , USA     ]
[ WWW   : http://schiele.organik.uni-erlangen.de/Bruno_Bienfait       ]