I won't go into detail about the user-friendly interface
that is way superior to ATOMS for DOS.
Of particular interest is the ability of ATOMS to import
various file formats such as CIF, ShelX, Cambridge as
well as DBWS and LHPM Rietveld. People would remember I
asked for Rietveld file formats to put into ATOMS. Due to
Eric's time constraints and priorities (and after some begging/
dealing by myself), only DBWS and LHPM were included as they
were relatively easy fixed format input decks and I
could provide hints on what "unusual" fields and novelties
could be encountered. Other Rietveld formats are intended
for the next version. Though if you buy the software
and are using a different Rietveld program - I would
recommend hassling Eric until he implements your
desired Rietveld format.
The productivity and convenience benefits from immediately
being able to import the Rietveld file are quite staggeringly
good. Rather than 15 to 30 minutes to create and correct typo
errors for a new file, it is only a matter of seconds to
import the input files to visualize the structure. This can
be particularly nice if there is a risk of atoms wondering
around during the refinement. Bond angles and bond-lengths
can also be viewed or printed. Structures can be "updated" from
the input decks without affecting atom sizes and bonds, etc.
This makes the routing checking of what is visually happening to
the refined structure very easy.
Another use that is on the rise is non-crystallographers
on site wanting to use this program to view structures
of phases they are dealing with. Providing them with existing Rietveld
input files means they can concentrate on manipulating the
structures - rather than inputting them.
ATOMS can also deal with importing multiphase Rietveld
input files - prompting the user to select the structure to
generate. We have a site licence for ATOMS so multiple users
are catered for and can use this from their own office PC.
Eric Dowty's email address is :- 74457.1703@CompuServe.COM
I should note that I have no financial interest in the company
and beta tested the software. While some parts (particularly
setting the "bounds" of the structure) are still non-intuitive -
it is a major advance over the DOS version. We also have "cheap"
laser printer quality HP1200C colour printers in the XRD lab which
results in routine high quality colour printouts. Though using
HP LaserJet 4M 600DPI printers gives excellent publication
quality black and white output.
------------------------
If this trend continues - and
existing DOS/text terminal based crystallography/Rietveld
software turns the corner into a "standard" "user-friendly" graphical
interface - there could be exciting benefits in usability and
productivity advantages in the not too distant future - on
simple, cheap PCs. Though as making a scientific program
"general user-friendly" can be 90% of the total effort - should
we hold our breath? :-)
------------------------
For those who don't have money to spend, I am also looking
into a "free" suite of programs by Dr. Laszlo Zsolnai.
These are XPMA and ZORTEP which are DOS based graphic
programs for viewing and manipulating structures and is
mouse driven. I hope to be familiar enough with this
software in the not too distant future to give a
review. They are available by ftp for those who are interested.
ftp to :- 129.206.41.12
Username : guest
Password : <enter>
xzorw.exe is the file to get.
-------------------------
One conclusion I would like to make from all of this is
that a beneficial software package for Rietveld/crystallographic
users would be a program that could interconvert various structure
and data formats. I don't think people realise the time
that can be saved when software packages know about each-other -
or can be easily converted into each-others formats. It would
at least make collaborations or round-robins much easier
and more time-effective! :-)
Lachlan.
-- Lachlan Cranswick - CSIRO _--_|\ lachlan@dmp.CSIRO.AU Division of Mineral Products / \ tel +61 3 647 0367 PO Box 124, Port Melbourne \_.--._/ fax +61 3 646 3223 3207 AUSTRALIA v