Atoms

[Bruce Ravel <ravel@phys.washington.edu>]

Hi,

I have been thinking a lot about Atoms since I sent out the message
Matt just quoted from.  I have come to essentially the same conclusion
that Matt came to and for essentially the same reasons.

FWIW, speed is not an issue.  This falls into the catagory of a
"really important bit".

Unfortunately, I have also come to the conclusion that I am in for a
lot of work.

There are many reasons that I don't want to continue working on the
Fortran 77 version of Atoms.  Lack of dynamic memory allocation is a
serious problem.  Also I would want to store data in a database
structure that is more sophisticated than Fortran's block data.  So
Fortran 77 won't do.  (And I don't really want to sink my own money in 
a commercial f90/f95 compiler.)

Perl fits the bill, except then it's not very useful to someone not
writing in Perl.  Sigh.  So perl is not such a great idea after all.

That means that I need to rewrite the core crystallography and
absorption routines in C or C++.  Then I can use databases and have
something that can be linked to other programs or called from an
interpretted language.  That's a lot of work for me, but I should
think that I have a pretty solid idea of how to do it ;-)

I can't promise a time table for that -- what with the job hunt
followed by, presumably, a move and a new job, I can only say that
it'll get done when it gets done.

B


-- 
 Bruce Ravel  ------------------------------  ravel@phys.washington.edu
 U.S. Naval Research Laboratory, Code 6342      phone: (1) 202 767 5947
 Washington DC 20375, USA                         fax: (1) 202 404 1617
 WWW: http://feff.phys.washington.edu/~ravel --------------------------