Subject: OOP in Comp. Chemistry

From: "Gerald Loeffler" <[email-masked]>
Date: Thu, 10 Feb 1994 08:40:44 +0100

Good morning net-chemists!

Just a few sentences in reply to your discussion of computer languages in comp.
chemistry:

When will theoretical scientists wake up and realize that programming is a major
part of their skill! Would any experimental scientist ever dare to neglect
state-of-the-art equipment?

So face it: FORTRAN IS DEAD (for at least half a decade), JUST USE C++ !!!

C++ is not perfect, but it's as close to a comfortable, high-performance
programming language as you can get today. And be sure that further development
proceeds from C++ and not from FORTRAN (or do you really consider FORTRAN90 a
development?)

Those handful of theorists that are programming a CM5 or a C90 and need every
nanosecond of CPU-cycle to finish their computations in 2.5 rather then 3 years
may really need those extra-bit of performance FORTRAN gives them. You may flame
me!

But the others should compare the sum of maintenance time and run-time of
FORTRAN and C++ software! Don't mix up your laziness in switching to a new
programming-paradigm with the need for high performance!

	Sorry for the emotions,
	Gerald

--
Gerald Loeffler : [email-masked]

Theoretical Biochemistry Group, Department of Theoretical Chemistry
University of Vienna

Institut fuer Theoretische Chemie und Strahlenchemie der Universitaet Wien
Arbeitsschwerpunkt Theoretische Biochemie
Waehringerstrasse 17/Parterre
A-1090 Wien, Austria