Commercialised programs

Brian M Burkhart bburkhar at
Thu Feb 10 22:58:24 EST 1994

In article <2jblgr$5cf at>,
Shaw Mr. G <shaw at> wrote:
>alexandr at (Jerry N. Alexandratos) writes:
>>Mike:  Take a look at the original post again.  He wasn't moaning about 
>>*everything* not being free!!  The complaint was against the people who 
>>use tax-financed research funds to develop a program, then turn around and
>>start selling that same program in a glitzy new package for lots of money.
>>I have nothing against a bare bones shareware version and a commercially sold 
>>version with manuals and upgrades.  I dislike paying twice for the same thing!
>Point taken.
>The trouble with bare bones shareware for routine work is that it that
>it tends to inhibit the spread of crystallographic skills in the
>scientific community.
>For example the undergraduate students here do a 6 week crystallography
>course followed by an actual structure solving exercise using Shelxs/l.
>In practice the students find it impossible to do the project within the
>time allowed unless one of the staff is there writing the input file for
>them ( as they watch in bewilderment ).At the end of the project they get
>a structure but I doubt if they learn much about the actual solving process.
>Second example; Less than 8% of the chemists in this dept are capable
>of solving small molecule structures using our current software. Many of
>the others consider crystallography to be a black art surrounded in
>mystery. The result is that it is difficult to obtain funding for
>something that people don't understand.   
>Just another 0.02 c

I've been following this discussion over the past few days and I think that 
there may be two issues here:

1) the rights of "original" code authors to recompense for their ingenuity

2) the use of "fancy" code for doing many of the things that some of the older 
programs do once they are "decrypted" for the sake of ease of use while losing 
some of the user control.

As far as 1) is concerned, I feel that many authors have been unfairly passed
by, at least in terms of recompense, while making some serious contributions
to the advancements of this field.  But in the truest sense of capitalism, 
others have collected their work into largish packages and made a few pennies,
while the original author may have been lost.  I'm not sure that this is 
entirely fair, but does seem to occur in other arenas; witness anti-HIV drugs,
as well as many other pharmaceuticals.

With 2), I used to feel that the user friendly programs should be created for
doing this kind of work, but what I've come to realize as I've progressed 
through graduate school that this is both unnecessary, and possibly dangerous.
The science of x-ray crystallography is a very complicated one, comprised of 
facets from physics, chemistry, mathematics, computer science, and now biology
/biochemistry.  I think that a workshop like the one you have descibed is 
fantastic for giving them a flavor, I wish I could have had that kind of 
exposure to such a fascinating edge of science while an undergrad.  Don't sweat 
the small stuff, the data input into SHELXL, XPLOR, or much of the 
crystallography software can be quite complicated, reminscent of the science 
itself, but they will have time enough to learn it when they have become 
crystallographers in their own right.

No flames, please, I am just trying to share a newly found appreciation for the
more arcane style of software that will remain a power for some time.

Brian Burkhart
Ohio State University

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