Re: CCL:Object-oriented means for computational chemistry programming

 >   But, in a completely undefensible statement of preference: today, new
 >     code should be built in C/C++ (IMHO).  I respect the fact that a huge
 I don't disagree in principle, but a few clarifications can't hurt
 (which are of course largely my personal opinion!):
 - C is no more OO than Fortran, but it doesn't have most of Fortran's
   most severe problems. But Fortran-90 is no worse than C, and in some
   respects better.
 - The main advantage of C is support: there is a C compiler for every
   imaginable machine, and there are plenty of high-quality libraries.
   But there is little support for numerical work, and indeed many C
   compilers are rather bad at optimizing standard numerical code.
 - C++ is an exceedingly complicated language, largely due to its
   compatibility to C. It may seem simple at first, but the more
   you get into the details the more surprises you will find.
   Worse, there is a frightening number of "undefined" situations,
   meaning that the meaning of certain pieces of code is compiler
   dependent. Writing solid and portable C++ code requires a lot of
   experience. The payoff may be worth it for professional programmers,
   but most scientists are not professional programmers.
 The bottom line: no single language is perfect. I think scientists
 should get used to the idea of mixed-language programming. For
 a small number-crunching subroutine the best choice may well be
 Fortran, but for the majority of a non-trivial program it certainly
 isn't. But all modern operating systems have provisions to link
 code in different languages together.
 Scientists should also have a closer look at high-level languages.
 They make development and testing substantially easier by taking care
 of much detail automatically. Of course that comes at a price in terms
 of speed, but the majority of a typical scientific program is *not*
 time-critical. The CPU intensive parts are specific subroutines that
 can still be implemented in a low-level language.
 My personal recommendation for a high-level language is Python. It is
 sufficiently simple, has a clear syntax, and a very convenient
 interface to low-level languages. For C code, a Python interface can
 even be generated automatically with a tool called SWIG. More on
 Python at http://www.python.org, and on my "Python for
 Science" page
 at http://starship.skyport.net/crew/hinsen/. Finally, for those
 who
 don't mind a trip to San Jose, the 6th International Python Conference
 from 14-17 October in San Jose will have tutorials, presentations, and
 discussions on scientific applications of Python.
 --
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