Re: Rietveld question - EXPGUI

[Larry W. Finger]

I am going to give up my 'lurker' status on this mailing list to switch 
this thread to a more philosophical vein.

In the past generation, many good crystallographers have also been good 
programmers. I suspect it was easier to learn programming than it was to 
teach crystallography to a programmer. As a result, the current set of 
codes are very sophisticated and powerful. The question that I wish to 
discuss is the following: "What happens in the future?" When Bob Von Dreele 
and Brian Toby, to name two, join Al Larson in retirement, (and Al finally 
stops working) what happens then? As was made abundantly clear in the 
message that started this thread, if the program doesn't complain about 
garbage, then the input MUST be gospel. I recently got an E-mail from 
someone stating that there was a definite bug in my crystal-structure 
drawing program DRAWxtl. The evidence for this 'bug' was a V-V bond 
distance of 0.3 Angstom. Of course, the problem was a discrepancy between 
the structural coordinates and the space group. As I no longer have access 
to a scientific library, I could only suggest how to resolve the problem. 
It is even possible that the published result is the source of the problem. 
In any case, I have not heard back.

I will be very interested in your responses. Is my prediction of coming 
disaster too pessimistic? Probably. After all, the late Jose Donnay of 
Johns Hopkins University always claimed that crystallography was ruined by 
the invention of the computer. I never learned to what extent his opinion 
was effected by the conflicts I had with his wife.

Cheers,  Larry Finger, Crystallographer (retired)