From: Christoph S. <c.s...@un...> - 2003-09-19 19:47:35
|
Hi everybody, Regarding RFC #19, I'm unhappy with including the mixture concept into=20 class Isotope. From an object oriented point of view, I would prefer=20 having something like an IsotopeMixture.java, if that is really needed. Egon, in the RFC you mention that > The CDK does not formalize what an Isotope is. And the current class (n= ot the=20 > proposed class) is used for both isotope mixtures and specific isotope= s. I guess this due to the fact that macroscopic samples of elements (as=20 opposed to the abstract idea of a chemical element) often are mixtures=20 of various isoptopes with more or less well defined natural abundance. Isotopes mixtures, on the other hand, need not neccessarily resemble the=20 mixing ratio of the element they belong to. Thus, it would make sense to me to have an IsotopeMixture class, which=20 may contain instances of isotopes and their various ratios. We would then have Element extending IsotopeMixture. IsoptopeMixture=20 does not extend Isotope, but contains instances of Isotopes. Elements would be instantiated by an ElementFactory, which loads them=20 with the correct Isotopes in the correct Isotope ratios. I dislike the concept I just described as much as I dislike the proposed=20 inclusion of isMixture(). :-) But in any case, I think that an Isotope can never also be a mixture of=20 isotopes. Cheers, Chris --=20 Dr. Christoph Steinbeck (e-mail: c.s...@un...) Groupleader Junior Research Group for Applied Bioinformatics Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Z=FClpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7426 Fax: +49 (0) 221-470-7786 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. |