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

From: [email-masked] (Gabriel Berriz)
Date: Fri, 11 Jul 1997 13:40:45 -0400

Date: Fri, 11 Jul 1997 13:13:25 -0400
   From: "David E. Bernholdt" <[email-masked]>

   It is true that interlanguage programming is not standardized (yet),
   but as a practical matter, on a given platform you can expect that
                              ^^^^^^^^^^^^^^^^^^^
   most languages (from the same vendor at least) will follow a similar
   underlying structure and _will_ be able to interface...

The platform-dependance is already a hindrance, I think.  I already
have to write for 4 different platforms; it's bad enough as it is even
staying within a well-standardized language such as ANSI C.

   Some things, like mixed Fortran77 and C, are now so common that there
   is a community of people out there who understand pretty well how to
   do this and even some packages/templates to help you do it in a
   platform-independent way.  If you seek out such people, you can
   probably find them without too much trouble.

Are you offering your services? :-) Perhaps it's not as bad as it
looks from my end, but if I had to rely on the kindness of unpaid
experts for every question that I now handle with my reference
manuals, I would be dealing with some pretty annoyed experts...

   I can't recall a case where I had to know more about the
   "processor-dependent nitty-gritty of numerical computation" to do
   mixed-language programming than I needed to do a good job of
   scientific programming in one language -- the interfaces are rarely so
   fine-grained as that.

I didn't express myself clearly.  What I was trying to say is that,
once one decides to worry about speed optimization, one has to worry
about machine architecture.  It is my understanding that without
knowing the architecture-dependent details of how the processor will
move data around, one can easily end up with rather inefficient code,
regardless of which language it is written in.

Gabriel Berriz
[email-masked]

---

From: "Bob Goldstein" <[email-masked]>
Date: Fri, 11 Jul 1997 14:10:50 -0500

>looks from my end, but if I had to rely on the kindness of unpaid
 [...snip ...]

 Hmm.  How about mixed tcl/C ?  The tcl interpreter is done in C,
 so rebuilding the interpreter is not mixed-language.  But the
 result would be -- use tcl (slow as molasses, but lots of
 high level constructs like hashes, regular expressions, flow
 control) for the putting-together-the-tools part, and let
 C (or fortran) do the heavy lifting.

 Someone could provide a toolkit of tcl commands written in C,
 and anyone could put the tools together in new ways using
 a highlevel scripting language.  I think perl and python
 would also work as scripting languages here.  This is
 not just object-oriented (for the programmer) but also
 somewhat component-oriented (for the application builder or
 end user).

   bobg

---

From: Mike Kotelyanskii <[email-masked]>
Date: Fri, 11 Jul 1997 20:19:22 -0400 (EDT)

That's actually what Biosym has been doing for last couple of years.
Their script language was actually Tcl
(if I am not mistaken...)
MikeK

-------------------------------------------------------------------------------
Michael J. Kotelyanskii				Phone (814) 863 43 81
Polymer Science Program				FAX   (814) 865 29 17
Department of Materials Science and
Engineering                                     [email-masked]
Pennsylvania State University
University Park, PA 16802, USA
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On Fri, 11 Jul 1997, Bob Goldstein wrote:

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